Wall clock time and date at job start Thu Jan 16 2020 23:40:51 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.53006 * 1 3 3 C 1.53008 * 109.46842 * 2 1 4 4 O 1.42891 * 109.47283 * 120.00139 * 2 1 3 5 5 C 1.35769 * 116.99852 * 155.06808 * 4 2 1 6 6 C 1.38790 * 119.92433 * 5.46820 * 5 4 2 7 7 C 1.37790 * 120.18867 * 179.97438 * 6 5 4 8 8 C 1.39832 * 120.02278 * 359.97249 * 7 6 5 9 9 C 1.47244 * 120.07386 * 180.02562 * 8 7 6 10 10 O 1.22336 * 120.00621 * 0.02562 * 9 8 7 11 11 O 1.22344 * 119.99784 * 180.02562 * 9 8 7 12 12 C 1.39927 * 119.84299 * 0.04934 * 8 7 6 13 13 C 1.38196 * 119.81929 * 359.95684 * 12 8 7 14 14 N 1.39987 * 120.01294 * 180.29725 * 13 12 8 15 15 C 1.46504 * 120.00113 * 359.72347 * 14 13 12 16 16 C 1.50705 * 109.46770 * 179.97438 * 15 14 13 17 17 C 1.38369 * 119.87898 * 269.71889 * 16 15 14 18 18 C 1.37977 * 120.12075 * 179.77158 * 17 16 15 19 19 C 1.39387 * 119.87619 * 0.52703 * 18 17 16 20 Xx 1.57002 * 120.12123 * 179.70095 * 19 18 17 21 20 O 1.42003 * 119.99902 * 180.02562 * 20 19 18 22 21 O 1.41996 * 119.99653 * 0.03010 * 20 19 18 23 22 C 1.39396 * 119.75700 * 359.73115 * 19 18 17 24 23 C 1.37968 * 119.87919 * 359.97438 * 23 19 18 25 24 H 1.09001 * 109.46610 * 299.99851 * 1 2 3 26 25 H 1.08995 * 109.47457 * 59.99501 * 1 2 3 27 26 H 1.08994 * 109.46828 * 179.97438 * 1 2 3 28 27 H 1.08996 * 109.46927 * 240.00508 * 2 1 3 29 28 H 1.08994 * 109.46978 * 300.00450 * 3 2 1 30 29 H 1.09004 * 109.46763 * 60.00264 * 3 2 1 31 30 H 1.08997 * 109.46671 * 180.02562 * 3 2 1 32 31 H 1.07999 * 119.90363 * 0.02562 * 6 5 4 33 32 H 1.07999 * 119.99052 * 180.02562 * 7 6 5 34 33 H 1.08003 * 120.08775 * 179.97438 * 12 8 7 35 34 H 0.97006 * 120.00441 * 179.71874 * 14 13 12 36 35 H 1.08996 * 109.46543 * 299.99237 * 15 14 13 37 36 H 1.08994 * 109.47307 * 59.99903 * 15 14 13 38 37 H 1.07998 * 119.93423 * 0.02805 * 17 16 15 39 38 H 1.07997 * 120.06190 * 180.23609 * 18 17 16 40 39 H 0.96695 * 113.99781 * 180.02562 * 21 20 19 41 40 H 0.96706 * 113.99939 * 179.97438 * 22 20 19 42 41 H 1.08003 * 120.06046 * 179.97438 * 23 19 18 43 42 H 1.07999 * 119.94131 * 180.02562 * 24 23 19 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 1.5301 0.0000 0.0000 3 6 2.0400 1.4426 0.0000 4 8 2.0064 -0.6736 1.1667 5 6 3.2461 -1.2229 1.0982 6 6 4.0329 -1.0183 -0.0266 7 6 5.2921 -1.5728 -0.1016 8 6 5.7813 -2.3438 0.9574 9 6 7.1269 -2.9364 0.8787 10 8 7.8185 -2.7542 -0.1138 11 8 7.5533 -3.6112 1.8059 12 6 4.9888 -2.5512 2.0918 13 6 3.7268 -1.9922 2.1601 14 7 2.9330 -2.1919 3.2957 15 6 3.4376 -2.9988 4.4096 16 6 2.3979 -3.0571 5.4989 17 6 2.3951 -2.1029 6.5009 18 6 1.4426 -2.1488 7.4982 19 6 0.4888 -3.1652 7.5010 20 8 -1.5635 -4.2640 8.6375 21 8 -0.6020 -2.2460 9.6633 22 6 0.4996 -4.1270 6.4921 23 6 1.4529 -4.0680 5.4964 24 1 -0.3632 0.5138 0.8900 25 1 -0.3634 0.5139 -0.8899 26 1 -0.3633 -1.0276 -0.0005 27 1 1.8933 -0.5137 -0.8900 28 1 1.6766 1.9564 -0.8899 29 1 1.6767 1.9564 0.8901 30 1 3.1300 1.4426 -0.0005 31 1 3.6575 -0.4221 -0.8451 32 1 5.9018 -1.4112 -0.9783 33 1 5.3625 -3.1464 2.9119 34 1 2.0488 -1.7960 3.3452 35 1 3.6535 -4.0078 4.0585 36 1 4.3490 -2.5475 4.8015 37 1 3.1373 -1.3183 6.5001 38 1 1.4389 -1.4013 8.2776 39 1 -2.1870 -4.2187 9.3752 40 1 -1.3046 -2.3665 10.3168 41 1 -0.2368 -4.9170 6.4897 42 1 1.4620 -4.8124 4.7140 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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=WATER REAL300018278680.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:40:51 Heat of formation + Delta-G solvation = -29.028845 kcal Electronic energy + Delta-G solvation = -27526.480178 eV Core-core repulsion = 23285.199208 eV Total energy + Delta-G solvation = -4241.280970 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.149 amu Computer time = 1.29 seconds Orbital eigenvalues (eV) -42.53099 -41.04921 -40.24997 -39.16186 -37.40124 -35.10817 -34.56357 -33.33061 -32.71610 -31.78379 -31.14359 -30.61560 -30.31799 -28.24794 -27.24531 -25.42210 -24.13240 -24.02057 -22.75364 -22.12775 -21.23546 -19.93497 -18.77451 -18.04855 -17.32390 -17.19985 -16.91395 -16.83193 -16.46866 -16.17351 -15.99414 -15.82724 -15.67838 -15.36254 -14.95731 -14.90799 -14.56867 -14.36758 -14.20672 -14.05337 -13.77313 -13.50042 -13.40513 -13.34948 -13.20763 -12.96874 -12.63876 -12.59875 -12.04920 -11.80762 -11.62640 -10.65343 -10.61324 -10.49744 -10.34568 -10.08139 -10.01448 -9.30035 -9.27171 -9.19999 -8.46157 -6.37852 -2.00792 -0.67349 -0.43633 -0.25565 -0.16439 1.05171 1.24471 1.83283 2.09101 2.82043 2.94592 3.07622 3.18761 3.25075 3.31842 3.40156 3.55248 3.59354 3.66136 3.74498 3.80120 3.82114 4.04238 4.07655 4.15226 4.27779 4.34136 4.37804 4.59132 4.61212 4.64714 4.65079 4.72143 4.73665 4.79679 4.79992 4.85575 5.07318 5.11314 5.14270 5.21193 5.25563 5.28767 5.40432 5.64974 7.56666 7.67731 7.86443 8.10300 Molecular weight = 317.15amu Principal moments of inertia in cm(-1) A = 0.010994 B = 0.003492 C = 0.002807 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2546.153496 B = 8016.016355 C = 9973.280616 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.156 4.156 2 C 0.064 3.936 3 C -0.188 4.188 4 O -0.265 6.265 5 C 0.200 3.800 6 C -0.200 4.200 7 C 0.038 3.962 8 C -0.122 4.122 9 C 0.496 3.504 10 O -0.717 6.717 11 O -0.708 6.708 12 C -0.089 4.089 13 C 0.239 3.761 14 N -0.514 5.514 15 C 0.124 3.876 16 C -0.108 4.108 17 C -0.018 4.018 18 C -0.132 4.132 19 C 0.314 3.686 20 O -1.090 7.090 21 O -1.090 7.090 22 C -0.131 4.131 23 C -0.018 4.018 24 H 0.066 0.934 25 H 0.101 0.899 26 H 0.070 0.930 27 H 0.114 0.886 28 H 0.098 0.902 29 H 0.068 0.932 30 H 0.072 0.928 31 H 0.196 0.804 32 H 0.154 0.846 33 H 0.178 0.822 34 H 0.443 0.557 35 H 0.163 0.837 36 H 0.163 0.837 37 H 0.216 0.784 38 H 0.143 0.857 39 H 0.234 0.766 40 H 0.234 0.766 41 H 0.143 0.857 42 H 0.216 0.784 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.089 13.360 -31.757 34.827 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 -0.213 4.213 2 C 0.010 3.990 3 C -0.245 4.245 4 O -0.174 6.174 5 C 0.148 3.852 6 C -0.219 4.219 7 C 0.020 3.980 8 C -0.127 4.127 9 C 0.335 3.665 10 O -0.635 6.635 11 O -0.626 6.626 12 C -0.108 4.108 13 C 0.115 3.885 14 N -0.140 5.140 15 C 0.004 3.996 16 C -0.108 4.108 17 C -0.036 4.036 18 C -0.149 4.149 19 C 0.304 3.696 20 O -0.912 6.912 21 O -0.912 6.912 22 C -0.149 4.149 23 C -0.036 4.036 24 H 0.085 0.915 25 H 0.120 0.880 26 H 0.089 0.911 27 H 0.132 0.868 28 H 0.116 0.884 29 H 0.087 0.913 30 H 0.091 0.909 31 H 0.213 0.787 32 H 0.172 0.828 33 H 0.195 0.805 34 H 0.286 0.714 35 H 0.181 0.819 36 H 0.180 0.820 37 H 0.232 0.768 38 H 0.160 0.840 39 H 0.061 0.939 40 H 0.061 0.939 41 H 0.161 0.839 42 H 0.233 0.767 Dipole moment (debyes) X Y Z Total from point charges 6.377 13.180 -32.569 35.709 hybrid contribution -2.546 -0.051 2.642 3.670 sum 3.832 13.129 -29.927 32.904 Atomic orbital electron populations 1.22006 0.90491 1.04138 1.04669 1.23320 0.96709 0.93470 0.85503 1.22525 1.02698 0.94234 1.05050 1.86110 1.26093 1.62706 1.42457 1.19441 0.85490 0.88077 0.92204 1.21706 0.94090 1.06307 0.99753 1.22167 0.93844 0.85204 0.96833 1.22327 0.98640 0.97005 0.94774 1.17315 0.85402 0.79743 0.84070 1.90803 1.62782 1.70347 1.39544 1.90793 1.77223 1.49265 1.45300 1.21386 0.89927 0.99456 1.00077 1.17804 0.90891 0.93856 0.85945 1.46770 1.17749 1.37628 1.11870 1.21702 0.95889 1.00189 0.81830 1.20086 0.97567 0.95596 0.97592 1.21620 0.94073 0.99794 0.88108 1.21816 0.92467 0.98302 1.02364 1.28780 0.72405 0.99096 0.69340 1.93345 1.60154 1.90297 1.47360 1.93348 1.52341 1.89375 1.56104 1.21821 1.02364 0.99280 0.91456 1.21624 0.88350 0.99157 0.94421 0.91477 0.88032 0.91128 0.86786 0.88356 0.91320 0.90929 0.78676 0.82832 0.80525 0.71424 0.81946 0.82031 0.76769 0.83951 0.93902 0.93906 0.83913 0.76696 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.16 0.67 9.56 71.98 0.69 1.36 16 2 C 0.06 -0.36 2.84 30.60 0.09 -0.27 16 3 C -0.19 0.97 9.17 71.98 0.66 1.63 16 4 O -0.26 1.08 9.03 -90.96 -0.82 0.26 16 5 C 0.20 -0.37 6.63 22.74 0.15 -0.22 16 6 C -0.20 -0.06 8.21 22.30 0.18 0.12 16 7 C 0.04 0.44 9.58 22.55 0.22 0.65 16 8 C -0.12 -2.52 5.87 -20.12 -0.12 -2.64 16 9 C 0.50 20.58 8.00 70.19 0.56 21.14 16 10 O -0.72 -35.84 17.23 17.66 0.30 -35.53 16 11 O -0.71 -34.33 17.24 17.63 0.30 -34.02 16 12 C -0.09 -0.78 8.85 22.67 0.20 -0.58 16 13 C 0.24 -0.26 6.66 38.17 0.25 0.00 16 14 N -0.51 3.39 5.72 -342.82 -1.96 1.42 16 15 C 0.12 -0.79 5.03 85.63 0.43 -0.36 16 16 C -0.11 -0.31 5.26 -19.80 -0.10 -0.41 16 17 C -0.02 -0.17 9.68 22.24 0.22 0.04 16 18 C -0.13 -3.99 9.75 22.48 0.22 -3.77 16 19 C 0.31 14.27 9.80 22.83 0.22 14.50 16 20 O -1.09 -94.60 17.25 -127.47 -2.20 -96.80 16 21 O -1.09 -94.67 17.25 -127.47 -2.20 -96.87 16 22 C -0.13 -3.97 9.75 22.48 0.22 -3.75 16 23 C -0.02 -0.17 9.68 22.24 0.22 0.05 16 24 H 0.07 -0.14 8.14 -2.39 -0.02 -0.16 16 25 H 0.10 -0.63 8.14 -2.39 -0.02 -0.65 16 26 H 0.07 -0.24 8.14 -2.39 -0.02 -0.26 16 27 H 0.11 -1.02 6.30 -2.39 -0.02 -1.04 16 28 H 0.10 -0.68 8.14 -2.39 -0.02 -0.69 16 29 H 0.07 -0.20 8.14 -2.38 -0.02 -0.22 16 30 H 0.07 -0.36 6.90 -2.39 -0.02 -0.38 16 31 H 0.20 -1.26 5.39 -2.91 -0.02 -1.28 16 32 H 0.15 2.14 7.63 -2.91 -0.02 2.12 16 33 H 0.18 1.42 6.30 -2.91 -0.02 1.40 16 34 H 0.44 -3.80 7.82 -92.70 -0.72 -4.53 16 35 H 0.16 -1.62 7.90 -2.39 -0.02 -1.63 16 36 H 0.16 -1.58 7.88 -2.39 -0.02 -1.60 16 37 H 0.22 -0.27 8.06 -2.91 -0.02 -0.30 16 38 H 0.14 5.31 7.77 -2.91 -0.02 5.29 16 39 H 0.23 20.91 8.90 -74.06 -0.66 20.25 16 40 H 0.23 20.92 8.90 -74.05 -0.66 20.26 16 41 H 0.14 5.30 7.77 -2.91 -0.02 5.28 16 42 H 0.22 -0.34 8.06 -2.91 -0.02 -0.36 16 Total: -1.00 -187.92 364.36 -4.63 -192.54 By element: Atomic # 1 Polarization: 43.86 SS G_CDS: -2.36 Total: 41.50 kcal Atomic # 6 Polarization: 23.19 SS G_CDS: 4.30 Total: 27.49 kcal Atomic # 7 Polarization: 3.39 SS G_CDS: -1.96 Total: 1.42 kcal Atomic # 8 Polarization: -258.35 SS G_CDS: -4.61 Total: -262.96 kcal Total: -187.92 -4.63 -192.54 kcal The number of atoms in the molecule is 42 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. REAL300018278680.mol2 43 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 163.515 kcal (2) G-P(sol) polarization free energy of solvation -187.916 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -24.401 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.628 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -192.544 kcal (6) G-S(sol) free energy of system = (1) + (5) -29.029 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.29 seconds