Wall clock time and date at job start Mon Jan 13 2020 22:46:49 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 1.53004 * 1 3 3 C 1.52994 * 115.56101 * 2 1 4 4 C 1.53069 * 117.51145 * 214.29965 * 2 1 3 5 5 C 1.53001 * 117.49397 * 145.03653 * 4 2 1 6 6 C 1.52999 * 117.53550 * 359.97438 * 4 2 1 7 7 C 1.52994 * 59.98434 * 252.52180 * 4 2 1 8 8 C 1.50697 * 117.50255 * 252.49987 * 7 4 2 9 9 O 1.21922 * 120.00347 * 288.82837 * 8 7 4 10 10 O 1.21929 * 120.00074 * 108.82232 * 8 7 4 11 11 C 1.50703 * 117.49867 * 107.50386 * 7 4 2 12 12 O 1.21280 * 119.99732 * 265.01947 * 11 7 4 13 13 N 1.34773 * 120.00116 * 85.02061 * 11 7 4 14 14 C 1.47533 * 125.66053 * 353.73654 * 13 11 7 15 15 C 1.55133 * 104.99778 * 203.94691 * 14 13 11 16 16 C 1.53947 * 101.42552 * 324.26017 * 15 14 13 17 17 C 1.52510 * 115.78023 * 264.92468 * 16 15 14 18 18 C 1.54022 * 86.67717 * 217.22417 * 17 16 15 19 19 C 1.52995 * 113.57645 * 139.08065 * 18 17 16 20 Xx 1.56998 * 109.47153 * 176.40456 * 19 18 17 21 20 O 1.41999 * 120.00004 * 179.97438 * 20 19 18 22 21 O 1.41997 * 119.99859 * 0.02562 * 20 19 18 23 22 C 1.52650 * 115.86036 * 163.34508 * 16 15 14 24 23 C 1.47339 * 125.65923 * 173.76278 * 13 11 7 25 24 H 1.09001 * 109.46988 * 298.36279 * 1 2 3 26 25 H 1.09006 * 109.47141 * 58.36370 * 1 2 3 27 26 H 1.09003 * 109.46846 * 178.36238 * 1 2 3 28 27 H 1.08995 * 109.47624 * 226.80121 * 3 2 1 29 28 H 1.09004 * 109.47235 * 346.80819 * 3 2 1 30 29 H 1.09008 * 109.47219 * 106.79994 * 3 2 1 31 30 H 1.08996 * 109.47497 * 179.97438 * 5 4 2 32 31 H 1.08998 * 109.46945 * 299.99520 * 5 4 2 33 32 H 1.09010 * 109.47142 * 59.99080 * 5 4 2 34 33 H 1.09007 * 109.46778 * 305.05248 * 6 4 2 35 34 H 1.08996 * 109.47346 * 65.05951 * 6 4 2 36 35 H 1.09008 * 109.46938 * 185.06027 * 6 4 2 37 36 H 1.08999 * 110.33124 * 322.83543 * 14 13 11 38 37 H 1.09001 * 110.33232 * 85.06651 * 14 13 11 39 38 H 1.08997 * 111.03691 * 206.21547 * 15 14 13 40 39 H 1.09000 * 111.02742 * 82.28985 * 15 14 13 41 40 H 1.08990 * 113.68256 * 102.77916 * 17 16 15 42 41 H 1.09000 * 113.76704 * 331.67389 * 17 16 15 43 42 H 1.08996 * 113.57202 * 269.78004 * 18 17 16 44 43 H 1.09004 * 109.46819 * 296.40511 * 19 18 17 45 44 H 1.09004 * 109.47327 * 56.39933 * 19 18 17 46 45 H 0.96698 * 114.00348 * 180.02562 * 21 20 19 47 46 H 0.96700 * 113.99629 * 180.02562 * 22 20 19 48 47 H 1.09009 * 113.68187 * 28.28187 * 23 16 15 49 48 H 1.08997 * 113.72589 * 257.13143 * 23 16 15 50 49 H 1.09007 * 109.97767 * 58.66224 * 24 13 11 51 50 H 1.09005 * 110.01034 * 297.40449 * 24 13 11 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 2.1902 1.3802 0.0000 4 6 2.2371 -1.1215 -0.7650 5 6 3.5499 -0.7763 -1.4710 6 6 1.3606 -2.1578 -1.4712 7 6 2.2365 -1.1210 0.7649 8 6 3.5290 -0.7810 1.4612 9 8 4.4582 -1.5701 1.4412 10 8 3.6455 0.2833 2.0446 11 6 1.3721 -2.1407 1.4607 12 8 0.2531 -1.8424 1.8210 13 7 1.8425 -3.3840 1.6826 14 6 3.1245 -3.9198 1.1867 15 6 2.9309 -5.4586 1.1544 16 6 2.0474 -5.6810 2.3953 17 6 2.7855 -6.0533 3.6770 18 6 1.5979 -6.9846 3.9841 19 6 2.0150 -8.3359 4.5680 20 8 0.8645 -10.4662 5.4892 21 8 -0.5564 -8.6231 4.6936 22 6 1.3280 -7.0253 2.4683 23 6 1.1615 -4.4339 2.4603 24 1 -0.3633 0.4882 0.9043 25 1 -0.3634 0.5391 -0.8750 26 1 -0.3633 -1.0273 -0.0294 27 1 2.9815 1.4045 -0.7491 28 1 1.4443 2.1397 -0.2345 29 1 2.6149 1.5798 0.9839 30 1 3.9381 -1.6639 -1.9705 31 1 3.3711 0.0067 -2.2079 32 1 4.2758 -0.4258 -0.7373 33 1 0.6690 -2.5985 -0.7531 34 1 0.7969 -1.6740 -2.2688 35 1 1.9915 -2.9393 -1.8947 36 1 3.3304 -3.5426 0.1850 37 1 3.9343 -3.6540 1.8662 38 1 3.8853 -5.9753 1.2558 39 1 2.4146 -5.7689 0.2459 40 1 2.8866 -5.2265 4.3799 41 1 3.7234 -6.5817 3.5061 42 1 0.8037 -6.5043 4.5555 43 1 2.6078 -8.8815 3.8337 44 1 2.6092 -8.1752 5.4676 45 1 0.0212 -10.9004 5.6773 46 1 -1.2829 -9.2085 4.9477 47 1 1.8510 -7.8304 1.9519 48 1 0.2704 -6.9713 2.2104 49 1 0.1857 -4.6471 2.0237 50 1 1.0439 -4.1141 3.4958 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850857.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 22:46:49 Heat of formation + Delta-G solvation = -31.883660 kcal Electronic energy + Delta-G solvation = -32625.293458 eV Core-core repulsion = 28274.642780 eV Total energy + Delta-G solvation = -4350.650678 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 325.212 amu Computer time = 2.16 seconds Orbital eigenvalues (eV) -41.10549 -40.03698 -37.56642 -36.26248 -35.59056 -32.46009 -31.74054 -31.16771 -31.09944 -30.36060 -29.30040 -28.15238 -27.97190 -26.48293 -26.20085 -25.52061 -23.33664 -21.58903 -20.97710 -19.64915 -18.83030 -17.39769 -17.10405 -16.22801 -15.96430 -15.71038 -15.04939 -14.81956 -14.75463 -14.46285 -14.25664 -14.04072 -13.63646 -13.59327 -13.31199 -13.16289 -12.89456 -12.68886 -12.62725 -12.50377 -12.43957 -12.30639 -11.99094 -11.84831 -11.76837 -11.73832 -11.59250 -11.41421 -11.33203 -11.09205 -11.04023 -10.96108 -10.61244 -10.47361 -10.07991 -9.85412 -9.74675 -9.57861 -8.74750 -8.73165 -8.57300 -8.14170 -7.64665 -7.57847 -7.11035 -5.11939 -1.47237 3.19556 3.40096 3.44157 3.55193 3.74965 3.89359 4.07344 4.18028 4.35351 4.39160 4.78389 4.90226 5.04788 5.10833 5.14219 5.28672 5.30777 5.38367 5.46324 5.56234 5.60416 5.61420 5.66216 5.69369 5.80504 5.88058 5.88869 5.91693 6.01746 6.11950 6.18956 6.27413 6.30352 6.34948 6.36993 6.45577 6.60306 6.62155 6.62864 6.73859 6.76594 6.81317 6.93007 6.97964 7.11052 7.47616 7.70366 7.88750 8.03953 8.84275 10.37523 10.82349 Molecular weight = 325.21amu Principal moments of inertia in cm(-1) A = 0.021183 B = 0.003466 C = 0.003352 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1321.476034 B = 8076.504263 C = 8352.025887 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.103 4.103 2 C -0.077 4.077 3 C -0.131 4.131 4 C -0.101 4.101 5 C -0.109 4.109 6 C -0.111 4.111 7 C -0.193 4.193 8 C 0.540 3.460 9 O -0.679 6.679 10 O -0.673 6.673 11 C 0.585 3.415 12 O -0.551 6.551 13 N -0.613 5.613 14 C 0.116 3.884 15 C -0.123 4.123 16 C -0.091 4.091 17 C -0.087 4.087 18 C -0.172 4.172 19 C 0.390 3.610 20 O -0.747 6.747 21 O -0.707 6.707 22 C -0.111 4.111 23 C 0.133 3.867 24 H 0.058 0.942 25 H 0.042 0.958 26 H 0.061 0.939 27 H 0.050 0.950 28 H 0.041 0.959 29 H 0.103 0.897 30 H 0.051 0.949 31 H 0.050 0.950 32 H 0.073 0.927 33 H 0.052 0.948 34 H 0.056 0.944 35 H 0.055 0.945 36 H 0.080 0.920 37 H 0.092 0.908 38 H 0.084 0.916 39 H 0.077 0.923 40 H 0.102 0.898 41 H 0.102 0.898 42 H 0.144 0.856 43 H 0.138 0.862 44 H 0.137 0.863 45 H 0.324 0.676 46 H 0.325 0.675 47 H 0.096 0.904 48 H 0.090 0.910 49 H 0.071 0.929 50 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.235 -10.719 -3.708 11.345 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 -0.159 4.159 2 C -0.078 4.078 3 C -0.187 4.187 4 C -0.102 4.102 5 C -0.166 4.166 6 C -0.168 4.168 7 C -0.199 4.199 8 C 0.374 3.626 9 O -0.594 6.594 10 O -0.588 6.588 11 C 0.376 3.624 12 O -0.430 6.430 13 N -0.348 5.348 14 C -0.007 4.007 15 C -0.161 4.161 16 C -0.092 4.092 17 C -0.124 4.124 18 C -0.189 4.189 19 C 0.347 3.653 20 O -0.578 6.578 21 O -0.537 6.537 22 C -0.148 4.148 23 C 0.010 3.990 24 H 0.077 0.923 25 H 0.060 0.940 26 H 0.080 0.920 27 H 0.069 0.931 28 H 0.060 0.940 29 H 0.121 0.879 30 H 0.071 0.929 31 H 0.069 0.931 32 H 0.091 0.909 33 H 0.071 0.929 34 H 0.075 0.925 35 H 0.074 0.926 36 H 0.098 0.902 37 H 0.110 0.890 38 H 0.102 0.898 39 H 0.096 0.904 40 H 0.120 0.880 41 H 0.120 0.880 42 H 0.162 0.838 43 H 0.156 0.844 44 H 0.155 0.845 45 H 0.158 0.842 46 H 0.159 0.841 47 H 0.114 0.886 48 H 0.108 0.892 49 H 0.089 0.911 50 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges 0.767 -9.540 -3.692 10.258 hybrid contribution -1.800 -1.191 0.386 2.193 sum -1.033 -10.732 -3.306 11.277 Atomic orbital electron populations 1.21332 0.92410 1.02015 1.00187 1.21501 0.94067 0.91350 1.00897 1.21660 0.98969 0.92585 1.05503 1.21626 0.97801 0.99752 0.91014 1.21296 0.95250 1.00254 0.99831 1.21357 0.98500 0.97258 0.99670 1.23608 1.03472 0.98309 0.94482 1.16968 0.82691 0.84537 0.78442 1.90580 1.42089 1.56494 1.70281 1.90571 1.85050 1.30751 1.52434 1.19248 0.85316 0.79990 0.77842 1.90596 1.20148 1.78799 1.53432 1.48383 1.21521 1.11522 1.53344 1.22473 0.86396 0.89837 1.01969 1.22758 0.99272 0.97587 0.96447 1.21867 0.96896 0.94951 0.95450 1.23164 0.94610 0.96637 0.98022 1.24195 1.02694 0.92293 0.99742 1.32060 0.52554 0.79601 1.01068 1.93425 1.25720 1.48288 1.90323 1.93477 1.30406 1.40554 1.89280 1.23008 1.03116 0.96333 0.92393 1.21403 0.95224 0.85659 0.96739 0.92330 0.93950 0.92002 0.93130 0.94026 0.87905 0.92948 0.93062 0.90852 0.92945 0.92476 0.92636 0.90167 0.88999 0.89767 0.90398 0.87998 0.87958 0.83838 0.84424 0.84504 0.84227 0.84124 0.88554 0.89168 0.91094 0.91639 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 -0.10 -2.04 7.64 37.16 0.28 -1.76 16 2 C -0.08 -1.71 2.69 -154.48 -0.42 -2.12 16 3 C -0.13 -2.84 9.12 37.15 0.34 -2.51 16 4 C -0.10 -2.06 2.40 -154.48 -0.37 -2.43 16 5 C -0.11 -2.12 8.19 37.16 0.30 -1.81 16 6 C -0.11 -1.87 8.54 37.16 0.32 -1.56 16 7 C -0.19 -4.68 1.59 -156.82 -0.25 -4.93 16 8 C 0.54 15.82 5.09 36.00 0.18 16.00 16 9 O -0.68 -20.28 14.45 -20.23 -0.29 -20.57 16 10 O -0.67 -22.08 15.09 -20.23 -0.31 -22.38 16 11 C 0.58 13.45 4.97 -10.99 -0.05 13.40 16 12 O -0.55 -13.51 14.34 5.56 0.08 -13.43 16 13 N -0.61 -11.52 3.34 -170.78 -0.57 -12.09 16 14 C 0.12 1.94 5.19 -2.35 -0.01 1.93 16 15 C -0.12 -1.29 6.44 -25.11 -0.16 -1.45 16 16 C -0.09 -0.87 0.92 -154.42 -0.14 -1.01 16 17 C -0.09 -0.55 6.89 -26.45 -0.18 -0.73 16 18 C -0.17 -1.12 3.17 -89.58 -0.28 -1.41 16 19 C 0.39 2.07 9.52 37.16 0.35 2.42 16 20 O -0.75 -12.76 17.78 -57.73 -1.03 -13.79 16 21 O -0.71 -11.50 16.57 -57.73 -0.96 -12.45 16 22 C -0.11 -0.84 6.98 -26.38 -0.18 -1.02 16 23 C 0.13 1.92 6.24 -3.53 -0.02 1.90 16 24 H 0.06 1.22 8.11 -51.93 -0.42 0.80 16 25 H 0.04 0.72 8.14 -51.93 -0.42 0.30 16 26 H 0.06 1.26 4.80 -51.93 -0.25 1.01 16 27 H 0.05 1.04 6.04 -51.93 -0.31 0.73 16 28 H 0.04 0.77 7.92 -51.93 -0.41 0.36 16 29 H 0.10 2.64 5.42 -51.92 -0.28 2.36 16 30 H 0.05 0.90 7.98 -51.93 -0.41 0.48 16 31 H 0.05 0.87 7.59 -51.93 -0.39 0.48 16 32 H 0.07 1.70 6.03 -51.92 -0.31 1.39 16 33 H 0.05 0.95 5.55 -51.92 -0.29 0.66 16 34 H 0.06 0.86 8.14 -51.93 -0.42 0.44 16 35 H 0.05 0.83 8.01 -51.92 -0.42 0.42 16 36 H 0.08 1.48 7.45 -51.93 -0.39 1.10 16 37 H 0.09 1.80 6.65 -51.93 -0.35 1.46 16 38 H 0.08 0.68 7.98 -51.93 -0.41 0.27 16 39 H 0.08 0.78 8.14 -51.93 -0.42 0.36 16 40 H 0.10 0.76 8.03 -51.93 -0.42 0.35 16 41 H 0.10 0.34 7.99 -51.93 -0.41 -0.08 16 42 H 0.14 1.27 7.78 -51.93 -0.40 0.87 16 43 H 0.14 0.23 7.88 -51.93 -0.41 -0.18 16 44 H 0.14 0.24 8.14 -51.93 -0.42 -0.18 16 45 H 0.32 4.96 8.90 45.56 0.41 5.37 16 46 H 0.32 4.84 8.90 45.56 0.41 5.24 16 47 H 0.10 0.51 7.92 -51.92 -0.41 0.10 16 48 H 0.09 0.87 8.01 -51.93 -0.42 0.45 16 49 H 0.07 1.04 7.99 -51.92 -0.41 0.63 16 50 H 0.07 0.98 7.89 -51.93 -0.41 0.57 16 LS Contribution 380.53 15.07 5.73 5.73 Total: -1.00 -43.89 380.53 -6.46 -50.36 By element: Atomic # 1 Polarization: 34.55 SS G_CDS: -8.83 Total: 25.73 kcal Atomic # 6 Polarization: 13.20 SS G_CDS: -0.30 Total: 12.90 kcal Atomic # 7 Polarization: -11.52 SS G_CDS: -0.57 Total: -12.09 kcal Atomic # 8 Polarization: -80.13 SS G_CDS: -2.50 Total: -82.63 kcal Total LS contribution 5.73 Total: 5.73 kcal Total: -43.89 -6.46 -50.36 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. REAL300009850857.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 18.471 kcal (2) G-P(sol) polarization free energy of solvation -43.895 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -25.423 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.460 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.355 kcal (6) G-S(sol) free energy of system = (1) + (5) -31.884 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.16 seconds