Wall clock time and date at job start Fri Jan 17 2020 01:32:06 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 O 2 2 C 1.21930 * 1 3 3 O 1.21918 * 119.99939 * 2 1 4 4 C 1.50703 * 119.99931 * 179.97438 * 2 1 3 5 5 N 1.46509 * 109.46869 * 0.02562 * 4 2 1 6 6 C 1.36963 * 125.06599 * 265.02077 * 5 4 2 7 7 C 1.34212 * 109.87587 * 179.97438 * 6 5 4 8 8 C 1.46467 * 106.99401 * 359.97438 * 7 6 5 9 9 C 1.40180 * 133.97597 * 180.02562 * 8 7 6 10 10 N 1.39569 * 120.24309 * 0.02562 * 9 8 7 11 11 C 1.46497 * 119.99896 * 179.97438 * 10 9 8 12 12 C 1.50703 * 109.47049 * 180.02562 * 11 10 9 13 13 C 1.37953 * 120.06212 * 260.00423 * 12 11 10 14 14 C 1.38389 * 120.12088 * 179.97438 * 13 12 11 15 15 C 1.38352 * 120.24701 * 359.97438 * 14 13 12 16 16 C 1.37997 * 120.11847 * 359.97438 * 15 14 13 17 17 C 1.39366 * 119.87764 * 359.76922 * 16 15 14 18 Xx 1.56998 * 120.11945 * 180.22912 * 17 16 15 19 18 O 1.42000 * 119.99998 * 180.27394 * 18 17 16 20 19 O 1.41996 * 120.00317 * 0.27731 * 18 17 16 21 20 C 1.38370 * 119.51544 * 180.02562 * 9 8 7 22 21 C 1.38710 * 120.28999 * 359.97438 * 21 9 8 23 22 C 1.37775 * 120.74132 * 0.02562 * 22 21 9 24 23 C 1.37691 * 125.07045 * 85.00303 * 5 4 2 25 24 H 1.08995 * 109.47395 * 240.00239 * 4 2 1 26 25 H 1.09005 * 109.46908 * 119.99825 * 4 2 1 27 26 H 1.07995 * 125.06473 * 0.02562 * 6 5 4 28 27 H 1.08004 * 126.50446 * 179.97438 * 7 6 5 29 28 H 0.96996 * 119.99770 * 0.02562 * 10 9 8 30 29 H 1.09000 * 109.47102 * 299.99685 * 11 10 9 31 30 H 1.08990 * 109.47315 * 60.00119 * 11 10 9 32 31 H 1.07999 * 119.93810 * 359.97092 * 13 12 11 33 32 H 1.08004 * 119.87513 * 179.97438 * 14 13 12 34 33 H 1.07998 * 119.93468 * 179.97438 * 15 14 13 35 34 H 1.07998 * 120.05481 * 180.02562 * 16 15 14 36 35 H 0.96706 * 114.00376 * 179.97438 * 19 18 17 37 36 H 0.96705 * 114.00476 * 180.02562 * 20 18 17 38 37 H 1.07997 * 119.85182 * 180.02562 * 21 9 8 39 38 H 1.08001 * 119.62399 * 180.29786 * 22 21 9 40 39 H 1.08000 * 119.96379 * 180.02562 * 23 22 21 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9728 -1.3051 0.0006 5 7 1.0207 -2.4187 0.0005 6 6 0.5828 -3.0797 1.1172 7 6 -0.2824 -4.0440 0.7668 8 6 -0.4091 -3.9962 -0.6916 9 6 -1.1471 -4.7320 -1.6291 10 7 -1.9849 -5.7662 -1.2090 11 6 -2.7541 -6.5314 -2.1934 12 6 -3.5726 -7.5805 -1.4859 13 6 -3.1343 -8.8879 -1.4456 14 6 -3.8846 -9.8522 -0.7958 15 6 -5.0772 -9.5114 -0.1828 16 6 -5.5246 -8.2064 -0.2161 17 6 -4.7703 -7.2302 -0.8645 18 8 -4.5036 -4.7512 -1.5675 19 8 -6.4920 -5.3888 -0.2679 20 6 -1.0387 -4.4256 -2.9741 21 6 -0.2067 -3.3977 -3.3927 22 6 0.5236 -2.6673 -2.4810 23 6 0.4324 -2.9564 -1.1223 24 1 2.5994 -1.3625 0.8906 25 1 2.5994 -1.3633 -0.8894 26 1 0.8877 -2.8575 2.1292 27 1 -0.7891 -4.7260 1.4337 28 1 -2.0585 -5.9777 -0.2653 29 1 -3.4177 -5.8596 -2.7379 30 1 -2.0713 -7.0134 -2.8929 31 1 -2.2039 -9.1594 -1.9221 32 1 -3.5379 -10.8747 -0.7670 33 1 -5.6589 -10.2680 0.3225 34 1 -6.4555 -7.9413 0.2631 35 1 -4.8924 -3.8662 -1.5369 36 1 -6.7173 -4.4514 -0.3440 37 1 -1.6050 -4.9888 -3.7011 38 1 -0.1339 -3.1646 -4.4447 39 1 1.1673 -1.8693 -2.8207 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300018699241.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:32:06 Heat of formation + Delta-G solvation = 112.160782 kcal Electronic energy + Delta-G solvation = -27000.957837 eV Core-core repulsion = 22918.140928 eV Total energy + Delta-G solvation = -4082.816909 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 312.129 amu Computer time = 3.56 seconds Orbital eigenvalues (eV) -41.16803 -39.78734 -38.05429 -37.05919 -35.42416 -32.81363 -32.52762 -31.62711 -30.99453 -30.55720 -30.14677 -29.21816 -28.41845 -26.41782 -25.67635 -22.75618 -22.23976 -22.07018 -20.99896 -20.00254 -18.61290 -17.47219 -16.68572 -16.34409 -15.92842 -15.83976 -15.53028 -15.06117 -14.87222 -14.75850 -14.18564 -13.84585 -13.67541 -13.61529 -13.38780 -13.15974 -13.07204 -12.94982 -12.67807 -12.58405 -12.45076 -12.34433 -11.67109 -11.50265 -11.38552 -11.21839 -11.09269 -10.12781 -9.57177 -9.45171 -8.84158 -8.76202 -8.59045 -8.10313 -8.00145 -7.89146 -7.87713 -7.36153 -6.46512 -4.67743 -1.24427 0.57477 0.77572 1.45664 1.86625 2.91889 2.96451 3.25436 3.46245 4.03237 4.08617 4.23379 4.49974 4.64951 4.74166 4.82732 4.87078 4.93530 4.99303 5.11724 5.15775 5.32353 5.39593 5.43472 5.58648 5.66112 5.74500 5.78070 5.85221 5.87043 5.97629 5.99869 6.09844 6.11500 6.11973 6.16634 6.29260 6.56906 6.60356 6.92100 7.09938 7.34613 7.50453 7.58101 8.58585 8.74222 10.13478 10.48912 Molecular weight = 312.13amu Principal moments of inertia in cm(-1) A = 0.019414 B = 0.003506 C = 0.003406 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1441.942687 B = 7985.348780 C = 8218.244746 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.666 6.666 2 C 0.481 3.519 3 O -0.684 6.684 4 C 0.025 3.975 5 N -0.411 5.411 6 C 0.074 3.926 7 C -0.187 4.187 8 C -0.157 4.157 9 C 0.272 3.728 10 N -0.611 5.611 11 C 0.157 3.843 12 C -0.116 4.116 13 C -0.080 4.080 14 C -0.133 4.133 15 C -0.081 4.081 16 C -0.125 4.125 17 C 0.274 3.726 18 O -0.746 6.746 19 O -0.779 6.779 20 C -0.182 4.182 21 C -0.077 4.077 22 C -0.096 4.096 23 C 0.126 3.874 24 H 0.095 0.905 25 H 0.090 0.910 26 H 0.169 0.831 27 H 0.146 0.854 28 H 0.407 0.593 29 H 0.129 0.871 30 H 0.087 0.913 31 H 0.150 0.850 32 H 0.142 0.858 33 H 0.148 0.852 34 H 0.159 0.841 35 H 0.305 0.695 36 H 0.306 0.694 37 H 0.129 0.871 38 H 0.133 0.867 39 H 0.125 0.875 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.285 -25.306 -4.079 25.665 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 O -0.579 6.579 2 C 0.314 3.686 3 O -0.600 6.600 4 C -0.099 4.099 5 N -0.091 5.091 6 C -0.057 4.057 7 C -0.211 4.211 8 C -0.165 4.165 9 C 0.160 3.840 10 N -0.247 5.247 11 C 0.034 3.966 12 C -0.117 4.117 13 C -0.098 4.098 14 C -0.151 4.151 15 C -0.099 4.099 16 C -0.142 4.142 17 C 0.255 3.745 18 O -0.564 6.564 19 O -0.593 6.593 20 C -0.204 4.204 21 C -0.097 4.097 22 C -0.117 4.117 23 C 0.017 3.983 24 H 0.113 0.887 25 H 0.108 0.892 26 H 0.187 0.813 27 H 0.163 0.837 28 H 0.243 0.757 29 H 0.146 0.854 30 H 0.104 0.896 31 H 0.168 0.832 32 H 0.160 0.840 33 H 0.166 0.834 34 H 0.176 0.824 35 H 0.139 0.861 36 H 0.138 0.862 37 H 0.147 0.853 38 H 0.151 0.849 39 H 0.143 0.857 Dipole moment (debyes) X Y Z Total from point charges 1.396 -26.056 -4.180 26.426 hybrid contribution -0.648 1.653 0.532 1.853 sum 0.747 -24.404 -3.647 24.686 Atomic orbital electron populations 1.90760 1.17023 1.89474 1.60673 1.18411 0.86906 0.85698 0.77624 1.90723 1.73910 1.32457 1.62900 1.23635 0.92643 0.89928 1.03667 1.44115 1.34763 1.25853 1.04400 1.21933 0.98292 0.93715 0.91742 1.21500 1.03929 1.03351 0.92313 1.18622 1.03674 1.00691 0.93518 1.17316 0.88118 0.86261 0.92286 1.45068 1.38896 1.30499 1.10199 1.20707 0.92986 0.91885 0.91032 1.20222 0.94490 0.94583 1.02371 1.21237 1.00171 0.89332 0.99104 1.21418 0.95013 1.00463 0.98227 1.21258 0.96494 0.93135 0.99027 1.21588 1.03013 0.89243 1.00401 1.29574 0.88122 0.62836 0.94003 1.93369 1.62912 1.26817 1.73294 1.93455 1.56880 1.23760 1.85159 1.20608 1.04205 1.02454 0.93115 1.20632 0.95389 0.94522 0.99181 1.20333 1.01418 1.00237 0.89680 1.17890 0.96792 0.94985 0.88678 0.88700 0.89166 0.81344 0.83678 0.75712 0.85423 0.89562 0.83205 0.84006 0.83442 0.82404 0.86071 0.86211 0.85301 0.84920 0.85664 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 55. 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 O -0.67 -22.59 17.32 -20.23 -0.35 -22.94 16 2 C 0.48 14.53 8.13 36.01 0.29 14.82 16 3 O -0.68 -22.94 18.00 -20.22 -0.36 -23.30 16 4 C 0.03 0.55 6.56 -5.19 -0.03 0.51 16 5 N -0.41 -8.36 2.27 -115.69 -0.26 -8.62 16 6 C 0.07 1.30 11.28 -16.68 -0.19 1.11 16 7 C -0.19 -3.04 10.86 -37.69 -0.41 -3.45 16 8 C -0.16 -2.77 6.27 -104.99 -0.66 -3.43 16 9 C 0.27 4.20 6.68 -83.56 -0.56 3.65 16 10 N -0.61 -8.15 4.92 -59.64 -0.29 -8.45 16 11 C 0.16 1.83 4.08 -5.19 -0.02 1.81 16 12 C -0.12 -1.27 5.28 -104.29 -0.55 -1.82 16 13 C -0.08 -0.55 9.66 -39.63 -0.38 -0.93 16 14 C -0.13 -0.77 10.04 -39.48 -0.40 -1.17 16 15 C -0.08 -0.58 10.03 -39.63 -0.40 -0.98 16 16 C -0.12 -1.47 9.75 -39.25 -0.38 -1.86 16 17 C 0.27 4.13 9.76 -38.72 -0.38 3.75 16 18 O -0.75 -16.97 13.33 -57.73 -0.77 -17.74 16 19 O -0.78 -19.76 17.25 -57.73 -1.00 -20.75 16 20 C -0.18 -2.57 9.31 -39.36 -0.37 -2.93 16 21 C -0.08 -1.10 10.00 -39.58 -0.40 -1.49 16 22 C -0.10 -1.68 9.98 -39.39 -0.39 -2.07 16 23 C 0.13 2.46 6.80 -84.01 -0.57 1.89 16 24 H 0.09 1.79 8.12 -51.93 -0.42 1.37 16 25 H 0.09 1.76 8.14 -51.93 -0.42 1.34 16 26 H 0.17 2.39 8.06 -52.49 -0.42 1.97 16 27 H 0.15 1.90 8.06 -52.48 -0.42 1.48 16 28 H 0.41 5.32 8.29 -40.82 -0.34 4.98 16 29 H 0.13 1.96 5.61 -51.93 -0.29 1.67 16 30 H 0.09 0.68 7.81 -51.93 -0.41 0.28 16 31 H 0.15 0.59 8.03 -52.49 -0.42 0.16 16 32 H 0.14 0.38 8.06 -52.48 -0.42 -0.04 16 33 H 0.15 0.60 8.06 -52.49 -0.42 0.18 16 34 H 0.16 2.05 7.77 -52.49 -0.41 1.64 16 35 H 0.31 7.23 8.90 45.56 0.41 7.63 16 36 H 0.31 7.40 8.90 45.56 0.41 7.81 16 37 H 0.13 1.48 6.72 -52.49 -0.35 1.13 16 38 H 0.13 1.45 8.06 -52.49 -0.42 1.03 16 39 H 0.13 2.11 8.06 -52.49 -0.42 1.69 16 LS Contribution 344.22 15.07 5.19 5.19 Total: -1.00 -46.45 344.22 -8.43 -54.88 By element: Atomic # 1 Polarization: 39.12 SS G_CDS: -4.79 Total: 34.33 kcal Atomic # 6 Polarization: 13.20 SS G_CDS: -5.79 Total: 7.41 kcal Atomic # 7 Polarization: -16.51 SS G_CDS: -0.56 Total: -17.07 kcal Atomic # 8 Polarization: -82.26 SS G_CDS: -2.48 Total: -84.74 kcal Total LS contribution 5.19 Total: 5.19 kcal Total: -46.45 -8.43 -54.88 kcal The number of atoms in the molecule is 39 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. REAL300018699241.mol2 40 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 167.044 kcal (2) G-P(sol) polarization free energy of solvation -46.454 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 120.589 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.429 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.883 kcal (6) G-S(sol) free energy of system = (1) + (5) 112.161 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.56 seconds