Wall clock time and date at job start Mon Jan 13 2020 22:52:50 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 C 1.53001 * 1 3 3 C 1.53005 * 109.47076 * 2 1 4 4 C 1.50698 * 109.46999 * 240.00004 * 2 1 3 5 5 O 1.21921 * 120.00002 * 239.99505 * 4 2 1 6 6 O 1.21921 * 120.00222 * 60.00219 * 4 2 1 7 7 C 1.50699 * 109.47494 * 120.00075 * 2 1 3 8 8 C 1.38358 * 119.85610 * 180.02562 * 7 2 1 9 9 C 1.37964 * 120.14094 * 180.02562 * 8 7 2 10 10 C 1.39574 * 119.85602 * 359.97438 * 9 8 7 11 11 C 1.47845 * 120.14108 * 179.97438 * 10 9 8 12 12 O 1.21548 * 120.00139 * 8.03472 * 11 10 9 13 13 N 1.34778 * 119.99720 * 188.04099 * 11 10 9 14 14 C 1.47126 * 125.59205 * 354.90204 * 13 11 10 15 15 C 1.54586 * 107.35991 * 179.04827 * 14 13 11 16 16 C 1.53739 * 102.74755 * 339.14645 * 15 14 13 17 17 C 1.52310 * 116.26382 * 162.65899 * 16 15 14 18 18 C 1.54059 * 86.61220 * 143.39823 * 17 16 15 19 19 C 1.53000 * 113.56712 * 220.98370 * 18 17 16 20 Xx 1.57001 * 109.47220 * 183.61354 * 19 18 17 21 20 O 1.41998 * 119.99814 * 359.97438 * 20 19 18 22 21 O 1.41999 * 120.00204 * 179.97438 * 20 19 18 23 22 C 1.52552 * 116.26179 * 264.99816 * 16 15 14 24 23 C 1.47703 * 125.59279 * 174.87625 * 13 11 10 25 24 C 1.39572 * 119.70951 * 0.25172 * 10 9 8 26 25 C 1.37958 * 119.85677 * 359.52141 * 25 10 9 27 26 H 1.09005 * 109.46866 * 299.99995 * 1 2 3 28 27 H 1.08997 * 109.46977 * 60.00095 * 1 2 3 29 28 H 1.08993 * 109.46779 * 180.02562 * 1 2 3 30 29 H 1.09004 * 109.47003 * 179.97438 * 3 2 1 31 30 H 1.08997 * 109.47140 * 299.99805 * 3 2 1 32 31 H 1.08996 * 109.47283 * 60.00059 * 3 2 1 33 32 H 1.07991 * 119.92731 * 0.02562 * 8 7 2 34 33 H 1.08005 * 120.06762 * 179.97438 * 9 8 7 35 34 H 1.08999 * 109.87231 * 59.59809 * 14 13 11 36 35 H 1.09003 * 109.86515 * 298.48538 * 14 13 11 37 36 H 1.09003 * 110.75039 * 220.83332 * 15 14 13 38 37 H 1.09001 * 110.75823 * 97.46533 * 15 14 13 39 38 H 1.08993 * 113.69390 * 28.96917 * 17 16 15 40 39 H 1.08998 * 113.78185 * 257.83149 * 17 16 15 41 40 H 1.08996 * 113.57106 * 90.30192 * 18 17 16 42 41 H 1.09009 * 109.47019 * 303.61052 * 19 18 17 43 42 H 1.08995 * 109.47320 * 63.60814 * 19 18 17 44 43 H 0.96701 * 114.00115 * 180.02562 * 21 20 19 45 44 H 0.96694 * 114.00442 * 179.97438 * 22 20 19 46 45 H 1.09000 * 113.75973 * 102.20051 * 23 16 15 47 46 H 1.08996 * 113.69140 * 330.98886 * 23 16 15 48 47 H 1.08998 * 110.39805 * 83.77825 * 24 13 11 49 48 H 1.09002 * 110.39786 * 321.37544 * 24 13 11 50 49 H 1.08004 * 120.06948 * 179.72355 * 25 10 9 51 50 H 1.08000 * 119.92972 * 180.23345 * 26 25 10 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4426 0.0000 4 6 2.0323 -0.7104 -1.2305 5 8 2.7333 -1.7016 -1.1186 6 8 1.7378 -0.2939 -2.3378 7 6 2.0324 -0.7104 1.2304 8 6 3.3934 -0.8346 1.4466 9 6 3.8598 -1.4843 2.5708 10 6 2.9555 -2.0163 3.4912 11 6 3.4484 -2.7143 4.6978 12 8 4.6337 -2.7001 4.9665 13 7 2.5833 -3.3664 5.4996 14 6 1.1195 -3.3753 5.3524 15 6 0.5483 -4.2692 6.4769 16 6 1.7567 -5.1352 6.8686 17 6 1.6702 -5.8438 8.2141 18 6 2.4045 -7.0183 7.5397 19 6 1.8576 -8.3908 7.9372 20 8 3.8306 -9.1633 6.4468 21 8 2.4160 -10.8813 7.4940 22 6 1.8542 -6.5014 6.1968 23 6 2.9495 -4.1897 6.6700 24 6 1.5839 -1.8917 3.2647 25 6 1.1306 -1.2356 2.1389 26 1 -0.3633 0.5139 0.8900 27 1 -0.3633 0.5138 -0.8900 28 1 -0.3632 -1.0276 0.0005 29 1 3.1301 1.4425 0.0005 30 1 1.6767 1.9564 -0.8900 31 1 1.6767 1.9564 0.8899 32 1 4.0920 -0.4221 0.7338 33 1 4.9224 -1.5809 2.7381 34 1 0.8474 -3.7846 4.3795 35 1 0.7310 -2.3617 5.4517 36 1 -0.2658 -4.8892 6.1014 37 1 0.2169 -3.6641 7.3207 38 1 0.6512 -6.0816 8.5192 39 1 2.2475 -5.3614 9.0028 40 1 3.4898 -6.9568 7.6187 41 1 1.8948 -8.4967 9.0214 42 1 0.8257 -8.4828 7.5984 43 1 4.3061 -9.9221 6.0818 44 1 3.0077 -11.4989 7.0430 45 1 2.5783 -6.5398 5.3829 46 1 0.8877 -6.9266 5.9267 47 1 3.0860 -3.5604 7.5494 48 1 3.8558 -4.7595 6.4650 49 1 0.8790 -2.3051 3.9708 50 1 0.0695 -1.1352 1.9644 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850875.mol2 51 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:52:50 Heat of formation + Delta-G solvation = -8.450587 kcal Electronic energy + Delta-G solvation = -33063.355790 eV Core-core repulsion = 28484.580444 eV Total energy + Delta-G solvation = -4578.775346 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 347.196 amu Computer time = 1.50 seconds Orbital eigenvalues (eV) -41.57326 -39.87409 -38.72199 -36.88799 -36.53997 -33.87263 -32.33962 -31.97503 -31.68630 -31.26037 -30.78794 -29.90574 -29.33298 -27.03310 -26.76491 -26.57050 -24.64442 -23.16272 -21.94609 -21.29216 -21.04261 -19.79134 -19.30770 -17.43172 -17.16744 -16.61855 -16.35881 -15.94463 -15.28930 -15.18607 -14.85121 -14.56256 -14.42845 -14.20857 -14.14141 -14.00593 -13.85549 -13.73581 -13.45268 -13.33616 -13.16004 -13.00466 -12.68642 -12.67677 -12.59507 -12.28899 -12.02760 -11.86975 -11.70651 -11.51001 -11.41202 -11.40572 -11.26539 -11.08916 -10.96265 -10.59478 -10.15554 -10.01645 -9.93670 -9.90357 -9.72220 -8.89567 -8.88208 -8.42285 -8.29337 -7.55571 -7.50747 -6.94476 -5.25811 -1.66687 1.33946 1.94150 2.72840 3.10001 3.14445 3.28850 3.41002 3.62463 3.73107 3.79109 4.07360 4.19397 4.35817 4.47585 4.60145 4.69426 4.73703 4.82639 4.88322 5.07641 5.17916 5.22532 5.25063 5.33021 5.36010 5.36640 5.40870 5.47439 5.50344 5.56298 5.61852 5.81595 5.92640 5.97588 6.04811 6.10932 6.19037 6.30571 6.43093 6.50867 6.52805 6.61535 6.71219 6.81402 6.87511 7.01055 7.07690 7.37106 7.38779 7.47672 7.56130 7.74755 8.19451 10.53282 10.93357 Molecular weight = 347.20amu Principal moments of inertia in cm(-1) A = 0.016005 B = 0.002358 C = 0.002291 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1749.060391 B =11873.754824 C =12217.927869 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.121 4.121 2 C -0.116 4.116 3 C -0.115 4.115 4 C 0.508 3.492 5 O -0.685 6.685 6 O -0.692 6.692 7 C 0.011 3.989 8 C -0.092 4.092 9 C -0.061 4.061 10 C -0.162 4.162 11 C 0.584 3.416 12 O -0.541 6.541 13 N -0.618 5.618 14 C 0.092 3.908 15 C -0.120 4.120 16 C -0.096 4.096 17 C -0.084 4.084 18 C -0.171 4.171 19 C 0.385 3.615 20 O -0.700 6.700 21 O -0.742 6.742 22 C -0.114 4.114 23 C 0.132 3.868 24 C -0.127 4.127 25 C -0.143 4.143 26 H 0.044 0.956 27 H 0.061 0.939 28 H 0.049 0.951 29 H 0.048 0.952 30 H 0.062 0.938 31 H 0.041 0.959 32 H 0.125 0.875 33 H 0.126 0.874 34 H 0.085 0.915 35 H 0.082 0.918 36 H 0.089 0.911 37 H 0.084 0.916 38 H 0.103 0.897 39 H 0.101 0.899 40 H 0.144 0.856 41 H 0.136 0.864 42 H 0.137 0.863 43 H 0.329 0.671 44 H 0.327 0.673 45 H 0.092 0.908 46 H 0.097 0.903 47 H 0.074 0.926 48 H 0.083 0.917 49 H 0.148 0.852 50 H 0.125 0.875 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.754 -5.009 27.244 29.051 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.178 4.178 2 C -0.118 4.118 3 C -0.172 4.172 4 C 0.342 3.658 5 O -0.600 6.600 6 O -0.608 6.608 7 C 0.010 3.990 8 C -0.110 4.110 9 C -0.080 4.080 10 C -0.165 4.165 11 C 0.377 3.623 12 O -0.419 6.419 13 N -0.353 5.353 14 C -0.031 4.031 15 C -0.157 4.157 16 C -0.097 4.097 17 C -0.122 4.122 18 C -0.189 4.189 19 C 0.342 3.658 20 O -0.531 6.531 21 O -0.573 6.573 22 C -0.151 4.151 23 C 0.009 3.991 24 C -0.144 4.144 25 C -0.161 4.161 26 H 0.063 0.937 27 H 0.080 0.920 28 H 0.068 0.932 29 H 0.067 0.933 30 H 0.081 0.919 31 H 0.061 0.939 32 H 0.143 0.857 33 H 0.144 0.856 34 H 0.103 0.897 35 H 0.100 0.900 36 H 0.107 0.893 37 H 0.103 0.897 38 H 0.121 0.879 39 H 0.119 0.881 40 H 0.162 0.838 41 H 0.154 0.846 42 H 0.155 0.845 43 H 0.163 0.837 44 H 0.161 0.839 45 H 0.111 0.889 46 H 0.115 0.885 47 H 0.092 0.908 48 H 0.101 0.899 49 H 0.165 0.835 50 H 0.143 0.857 Dipole moment (debyes) X Y Z Total from point charges -8.761 -4.041 27.634 29.270 hybrid contribution 0.845 -1.251 -0.601 1.625 sum -7.916 -5.292 27.033 28.661 Atomic orbital electron populations 1.21629 0.94471 1.00952 1.00736 1.21130 0.96514 0.96870 0.97320 1.21544 1.00474 0.94468 1.00754 1.17868 0.79671 0.82868 0.85415 1.90663 1.47152 1.32379 1.89766 1.90629 1.68139 1.73693 1.28303 1.20082 0.93281 0.92644 0.92957 1.20921 0.95701 0.98724 0.95693 1.21123 0.99339 0.94851 0.92646 1.19464 0.94349 1.06191 0.96533 1.18180 0.84685 0.77484 0.81977 1.90745 1.16016 1.61658 1.73479 1.48276 1.06702 1.50794 1.29554 1.22620 0.80759 1.00225 0.99492 1.22577 0.96651 0.97760 0.98761 1.21940 0.97175 0.94836 0.95767 1.22937 1.01180 0.90450 0.97635 1.24115 1.05675 0.88370 1.00727 1.31889 0.80048 0.62623 0.91275 1.93439 1.56573 1.26965 1.76082 1.93401 1.54845 1.34854 1.74195 1.23025 1.02594 0.93021 0.96479 1.21731 0.96555 0.91794 0.89024 1.22373 0.94950 0.98610 0.98508 1.21121 0.99887 1.00421 0.94706 0.93747 0.92042 0.93230 0.93267 0.91909 0.93950 0.85746 0.85569 0.89708 0.89976 0.89251 0.89693 0.87893 0.88102 0.83825 0.84618 0.84547 0.83690 0.83923 0.88925 0.88451 0.90806 0.89875 0.83492 0.85669 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C -0.12 -2.48 7.04 37.16 0.26 -2.22 16 2 C -0.12 -2.79 0.77 -156.81 -0.12 -2.91 16 3 C -0.12 -2.43 8.20 37.16 0.30 -2.13 16 4 C 0.51 16.11 6.58 36.00 0.24 16.34 16 5 O -0.68 -23.76 16.00 -20.23 -0.32 -24.08 16 6 O -0.69 -24.13 17.67 -20.23 -0.36 -24.49 16 7 C 0.01 0.24 4.39 -104.53 -0.46 -0.22 16 8 C -0.09 -2.03 7.90 -39.64 -0.31 -2.35 16 9 C -0.06 -1.20 9.59 -39.18 -0.38 -1.57 16 10 C -0.16 -2.85 5.87 -104.97 -0.62 -3.46 16 11 C 0.58 9.48 7.81 -12.33 -0.10 9.39 16 12 O -0.54 -10.45 16.69 5.32 0.09 -10.37 16 13 N -0.62 -6.98 3.34 -175.81 -0.59 -7.56 16 14 C 0.09 0.70 4.89 -2.87 -0.01 0.69 16 15 C -0.12 -0.42 6.35 -25.51 -0.16 -0.58 16 16 C -0.10 -0.38 0.93 -154.49 -0.14 -0.52 16 17 C -0.08 -0.01 7.01 -26.53 -0.19 -0.19 16 18 C -0.17 -0.50 3.18 -89.56 -0.29 -0.79 16 19 C 0.38 0.99 9.52 37.16 0.35 1.34 16 20 O -0.70 -10.51 16.57 -57.73 -0.96 -11.46 16 21 O -0.74 -11.58 17.78 -57.73 -1.03 -12.60 16 22 C -0.11 -0.57 6.95 -26.41 -0.18 -0.75 16 23 C 0.13 1.06 6.15 -3.12 -0.02 1.04 16 24 C -0.13 -1.97 8.59 -39.19 -0.34 -2.31 16 25 C -0.14 -2.60 8.96 -39.64 -0.36 -2.95 16 26 H 0.04 0.74 7.51 -51.93 -0.39 0.35 16 27 H 0.06 1.30 8.09 -51.93 -0.42 0.88 16 28 H 0.05 1.01 7.50 -51.93 -0.39 0.62 16 29 H 0.05 1.03 7.37 -51.93 -0.38 0.65 16 30 H 0.06 1.35 8.09 -51.93 -0.42 0.93 16 31 H 0.04 0.75 8.14 -51.93 -0.42 0.32 16 32 H 0.12 2.86 7.50 -52.49 -0.39 2.47 16 33 H 0.13 2.39 7.67 -52.48 -0.40 1.99 16 34 H 0.08 0.72 6.67 -51.93 -0.35 0.37 16 35 H 0.08 0.58 6.79 -51.93 -0.35 0.23 16 36 H 0.09 0.18 8.00 -51.93 -0.42 -0.23 16 37 H 0.08 0.18 8.14 -51.93 -0.42 -0.24 16 38 H 0.10 -0.28 8.10 -51.93 -0.42 -0.70 16 39 H 0.10 -0.06 8.12 -51.93 -0.42 -0.48 16 40 H 0.14 0.77 7.78 -51.93 -0.40 0.37 16 41 H 0.14 -0.19 8.14 -51.92 -0.42 -0.61 16 42 H 0.14 -0.12 7.88 -51.93 -0.41 -0.53 16 43 H 0.33 4.60 8.90 45.56 0.41 5.00 16 44 H 0.33 4.61 8.90 45.56 0.41 5.02 16 45 H 0.09 0.83 8.13 -51.93 -0.42 0.41 16 46 H 0.10 0.31 7.83 -51.93 -0.41 -0.10 16 47 H 0.07 0.51 8.14 -51.93 -0.42 0.09 16 48 H 0.08 0.83 8.04 -51.93 -0.42 0.41 16 49 H 0.15 1.65 2.77 -57.39 -0.16 1.49 16 50 H 0.13 1.99 5.87 -52.49 -0.31 1.68 16 LS Contribution 398.80 15.07 6.01 6.01 Total: -1.00 -50.51 398.80 -7.82 -58.33 By element: Atomic # 1 Polarization: 28.55 SS G_CDS: -8.16 Total: 20.39 kcal Atomic # 6 Polarization: 8.34 SS G_CDS: -2.51 Total: 5.83 kcal Atomic # 7 Polarization: -6.98 SS G_CDS: -0.59 Total: -7.56 kcal Atomic # 8 Polarization: -80.42 SS G_CDS: -2.57 Total: -83.00 kcal Total LS contribution 6.01 Total: 6.01 kcal Total: -50.51 -7.82 -58.33 kcal The number of atoms in the molecule is 50 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300009850875.mol2 51 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 49.878 kcal (2) G-P(sol) polarization free energy of solvation -50.506 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -0.627 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.823 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -58.329 kcal (6) G-S(sol) free energy of system = (1) + (5) -8.451 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.50 seconds