Wall clock time and date at job start Mon Jan 13 2020 18:29:07 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 1.21281 * 1 3 3 C 1.50701 * 120.00673 * 2 1 4 4 C 1.53009 * 109.46716 * 0.02562 * 3 2 1 5 5 O 1.42662 * 109.50006 * 294.89362 * 4 3 2 6 Xx 1.42105 * 108.79003 * 240.01119 * 5 4 3 7 6 O 1.42001 * 126.47539 * 179.97438 * 6 5 4 8 7 C 1.57026 * 107.04766 * 0.02562 * 6 5 4 9 8 C 1.39048 * 132.97828 * 179.97438 * 8 6 5 10 9 C 1.38107 * 119.70687 * 180.02562 * 9 8 6 11 10 C 1.38348 * 120.05862 * 359.97438 * 10 9 8 12 11 C 1.38408 * 120.38530 * 0.02562 * 11 10 9 13 12 C 1.37932 * 120.06913 * 359.97438 * 12 11 10 14 13 N 1.34783 * 120.00004 * 180.02562 * 2 1 3 15 14 C 1.39759 * 119.99504 * 4.62716 * 14 2 1 16 15 C 1.38698 * 120.13234 * 325.02391 * 15 14 2 17 16 C 1.38185 * 120.04294 * 179.97438 * 16 15 14 18 17 C 1.38358 * 120.30882 * 359.97438 * 17 16 15 19 18 C 1.38068 * 120.26283 * 359.71878 * 18 17 16 20 19 C 1.39198 * 119.95096 * 0.55529 * 19 18 17 21 20 C 1.48402 * 120.15407 * 179.71798 * 20 19 18 22 21 N 1.32871 * 126.66579 * 179.41767 * 21 20 19 23 22 N 1.28927 * 107.54995 * 180.26506 * 22 21 20 24 23 N 1.28735 * 109.11677 * 359.97438 * 23 22 21 25 24 N 1.28926 * 109.11336 * 359.97438 * 24 23 22 26 25 H 1.09002 * 109.47039 * 119.99908 * 3 2 1 27 26 H 1.08998 * 109.47512 * 240.00643 * 3 2 1 28 27 H 1.09000 * 109.49522 * 54.92668 * 4 3 2 29 28 H 0.96706 * 113.99725 * 0.04366 * 7 6 5 30 29 H 1.07995 * 120.14458 * 0.02562 * 9 8 6 31 30 H 1.08005 * 119.97030 * 180.02562 * 10 9 8 32 31 H 1.08003 * 119.80570 * 180.02562 * 11 10 9 33 32 H 1.07991 * 119.96228 * 179.97438 * 12 11 10 34 33 H 0.96998 * 120.00031 * 184.63047 * 14 2 1 35 34 H 1.07994 * 119.97741 * 359.95208 * 16 15 14 36 35 H 1.07997 * 119.84417 * 179.97438 * 17 16 15 37 36 H 1.07996 * 119.86381 * 180.02562 * 18 17 16 38 37 H 1.07998 * 120.02647 * 180.28283 * 19 18 17 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 1.2128 0.0000 0.0000 3 6 1.9665 1.3050 0.0000 4 6 0.9722 2.4681 0.0006 5 8 0.2320 2.4625 -1.2189 6 8 -0.0952 4.0797 -3.1457 7 6 1.4353 4.5361 -1.0051 8 6 2.0006 5.7979 -1.1517 9 6 2.8456 6.2871 -0.1750 10 6 3.1267 5.5236 0.9440 11 6 2.5657 4.2672 1.0932 12 6 1.7204 3.7682 0.1242 13 7 1.8867 -1.1673 -0.0005 14 6 1.1912 -2.3755 -0.0987 15 6 -0.0531 -2.5132 0.4983 16 6 -0.7393 -3.7085 0.3996 17 6 -0.1915 -4.7729 -0.2940 18 6 1.0435 -4.6478 -0.8985 19 6 1.7468 -3.4506 -0.8012 20 6 3.0773 -3.3132 -1.4439 21 7 3.8516 -2.2334 -1.4423 22 7 4.9164 -2.5175 -2.1115 23 7 4.8390 -3.7321 -2.5311 24 7 3.7238 -4.2448 -2.1367 25 1 2.5931 1.3627 0.8900 26 1 2.5931 1.3628 -0.8900 27 1 0.2874 2.3607 0.8418 28 1 -0.6778 3.4169 -3.5414 29 1 1.7799 6.3928 -2.0256 30 1 3.2867 7.2669 -0.2844 31 1 3.7877 5.9104 1.7056 32 1 2.7901 3.6769 1.9692 33 1 2.8543 -1.1687 0.0673 34 1 -0.4857 -1.6857 1.0410 35 1 -1.7078 -3.8123 0.8661 36 1 -0.7343 -5.7037 -0.3669 37 1 1.4654 -5.4797 -1.4429 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300020178153.mol2 38 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 18:29:07 Heat of formation + Delta-G solvation = 198.557201 kcal Electronic energy + Delta-G solvation = -27861.663070 eV Core-core repulsion = 23648.544769 eV Total energy + Delta-G solvation = -4213.118301 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.116 amu Computer time = 5.43 seconds Orbital eigenvalues (eV) -41.20055 -40.32733 -39.78079 -37.96322 -35.77148 -34.18903 -32.02216 -31.83936 -31.56512 -30.93243 -30.76680 -30.43891 -28.81547 -28.00006 -24.74584 -22.98217 -22.83775 -22.35814 -21.10498 -20.31940 -19.77924 -19.66557 -17.43774 -17.06776 -16.43800 -16.24557 -15.78979 -15.34331 -15.25013 -14.67765 -14.52382 -14.36592 -14.19864 -13.87226 -13.82168 -13.55490 -13.31773 -13.22548 -12.96920 -12.79268 -12.30823 -12.17420 -11.85638 -11.52838 -11.21560 -10.91863 -10.43938 -10.31591 -10.09349 -9.89170 -9.79303 -9.48935 -9.25012 -9.12064 -8.96198 -8.76948 -8.56500 -8.53137 -7.79067 -7.05895 -5.57635 -2.00314 0.30227 0.36478 1.72104 1.94060 2.75348 3.02988 3.52411 3.79256 3.92660 4.06451 4.15715 4.34062 4.36669 4.37685 4.75315 4.81664 4.86439 5.04594 5.12766 5.16570 5.26559 5.35945 5.38287 5.51322 5.51845 5.55599 5.66040 5.79296 5.83220 5.90330 6.04967 6.15677 6.38723 6.59849 6.71281 6.82726 7.02268 7.08220 7.40774 7.46412 7.57096 7.77245 7.82945 8.09242 8.39805 8.64866 11.15691 Molecular weight = 323.12amu Principal moments of inertia in cm(-1) A = 0.013935 B = 0.003604 C = 0.003234 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2008.883954 B = 7767.601075 C = 8656.103511 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.528 6.528 2 C 0.518 3.482 3 C -0.157 4.157 4 C 0.130 3.870 5 O -0.365 6.365 6 O -0.590 6.590 7 C 0.238 3.762 8 C -0.123 4.123 9 C -0.083 4.083 10 C -0.106 4.106 11 C -0.092 4.092 12 C -0.074 4.074 13 N -0.652 5.652 14 C 0.158 3.842 15 C -0.125 4.125 16 C -0.118 4.118 17 C -0.139 4.139 18 C -0.087 4.087 19 C 0.013 3.987 20 C 0.090 3.910 21 N -0.385 5.385 22 N -0.187 5.187 23 N -0.188 5.188 24 N -0.367 5.367 25 H 0.099 0.901 26 H 0.107 0.893 27 H 0.102 0.898 28 H 0.350 0.650 29 H 0.163 0.837 30 H 0.159 0.841 31 H 0.150 0.850 32 H 0.161 0.839 33 H 0.424 0.576 34 H 0.136 0.864 35 H 0.119 0.881 36 H 0.119 0.881 37 H 0.131 0.869 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.970 18.156 11.854 22.044 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 -0.404 6.404 2 C 0.305 3.695 3 C -0.197 4.197 4 C 0.066 3.934 5 O -0.304 6.304 6 O -0.422 6.422 7 C 0.222 3.778 8 C -0.141 4.141 9 C -0.101 4.101 10 C -0.124 4.124 11 C -0.110 4.110 12 C -0.074 4.074 13 N -0.300 5.300 14 C 0.060 3.940 15 C -0.145 4.145 16 C -0.138 4.138 17 C -0.158 4.158 18 C -0.108 4.108 19 C 0.007 3.993 20 C -0.188 4.188 21 N -0.251 5.251 22 N -0.178 5.178 23 N -0.179 5.179 24 N -0.232 5.232 25 H 0.118 0.882 26 H 0.125 0.875 27 H 0.119 0.881 28 H 0.187 0.813 29 H 0.180 0.820 30 H 0.176 0.824 31 H 0.168 0.832 32 H 0.178 0.822 33 H 0.266 0.734 34 H 0.154 0.846 35 H 0.137 0.863 36 H 0.137 0.863 37 H 0.149 0.851 Dipole moment (debyes) X Y Z Total from point charges -3.431 18.746 11.410 22.212 hybrid contribution -0.836 -0.754 -0.455 1.215 sum -4.267 17.992 10.955 21.493 Atomic orbital electron populations 1.90670 1.13757 1.87425 1.48565 1.20418 0.88102 0.85204 0.75759 1.22260 0.99463 0.92451 1.05547 1.20111 0.92323 0.87060 0.93923 1.95021 1.61438 1.44251 1.29656 1.93470 1.70406 1.37134 1.41153 1.31079 0.82921 0.90227 0.73578 1.21650 0.96756 0.93537 1.02155 1.21211 0.96470 1.00873 0.91556 1.21475 0.99131 0.93506 0.98256 1.21145 0.95033 0.96386 0.98458 1.22981 0.98118 0.95528 0.90813 1.43688 1.12323 1.03427 1.70544 1.17663 0.93391 0.85599 0.97299 1.21080 0.94397 0.98246 1.00793 1.20925 0.99581 0.92923 1.00321 1.20953 0.95942 0.98829 1.00037 1.21002 0.94104 0.96681 0.99007 1.17517 0.91479 0.93870 0.96443 1.23647 0.97708 0.90929 1.06553 1.74399 1.02164 1.26737 1.21760 1.77893 1.16621 1.10427 1.12853 1.77949 1.13389 1.04245 1.22336 1.74878 1.03283 1.29534 1.15522 0.88229 0.87458 0.88135 0.81347 0.81968 0.82375 0.83197 0.82202 0.73378 0.84634 0.86347 0.86295 0.85132 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 81. 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 -0.53 -11.34 12.85 -8.78 -0.11 -11.45 16 2 C 0.52 9.92 7.55 -10.98 -0.08 9.83 16 3 C -0.16 -2.31 5.39 -27.88 -0.15 -2.46 16 4 C 0.13 1.86 3.12 -27.97 -0.09 1.77 16 5 O -0.36 -7.11 13.93 -63.49 -0.88 -8.00 16 6 O -0.59 -11.05 18.54 -56.57 -1.05 -12.10 16 7 C 0.24 2.77 10.28 -38.81 -0.40 2.37 16 8 C -0.12 -0.91 10.09 -39.33 -0.40 -1.30 16 9 C -0.08 -0.34 10.04 -39.59 -0.40 -0.74 16 10 C -0.11 -0.41 10.04 -39.48 -0.40 -0.81 16 11 C -0.09 -0.55 10.04 -39.63 -0.40 -0.94 16 12 C -0.07 -0.75 5.56 -104.35 -0.58 -1.33 16 13 N -0.65 -13.45 4.74 -9.69 -0.05 -13.50 16 14 C 0.16 3.46 6.31 -83.44 -0.53 2.93 16 15 C -0.12 -2.43 8.69 -39.43 -0.34 -2.77 16 16 C -0.12 -2.01 10.03 -39.56 -0.40 -2.41 16 17 C -0.14 -2.40 10.03 -39.60 -0.40 -2.80 16 18 C -0.09 -1.82 9.70 -39.29 -0.38 -2.20 16 19 C 0.01 0.30 5.89 -104.72 -0.62 -0.32 16 20 C 0.09 2.52 7.87 -156.42 -1.23 1.29 16 21 N -0.38 -10.95 9.75 32.13 0.31 -10.64 16 22 N -0.19 -5.69 13.45 60.35 0.81 -4.87 16 23 N -0.19 -5.84 13.45 60.35 0.81 -5.03 16 24 N -0.37 -11.02 12.15 32.13 0.39 -10.63 16 25 H 0.10 1.04 8.14 -51.93 -0.42 0.62 16 26 H 0.11 1.70 8.14 -51.93 -0.42 1.28 16 27 H 0.10 1.38 7.95 -51.93 -0.41 0.97 16 28 H 0.35 5.84 9.30 45.56 0.42 6.27 16 29 H 0.16 1.00 8.06 -52.49 -0.42 0.58 16 30 H 0.16 0.14 8.06 -52.48 -0.42 -0.28 16 31 H 0.15 0.14 8.06 -52.48 -0.42 -0.29 16 32 H 0.16 0.55 8.06 -52.49 -0.42 0.13 16 33 H 0.42 8.85 6.50 -40.82 -0.27 8.59 16 34 H 0.14 2.57 6.21 -52.49 -0.33 2.25 16 35 H 0.12 1.62 8.06 -52.49 -0.42 1.20 16 36 H 0.12 1.65 8.06 -52.49 -0.42 1.23 16 37 H 0.13 2.72 7.88 -52.49 -0.41 2.30 16 LS Contribution 331.99 15.07 5.00 5.00 Total: -1.00 -40.34 331.99 -5.92 -46.26 By element: Atomic # 1 Polarization: 29.22 SS G_CDS: -4.38 Total: 24.84 kcal Atomic # 6 Polarization: 6.89 SS G_CDS: -6.78 Total: 0.11 kcal Atomic # 7 Polarization: -46.95 SS G_CDS: 2.28 Total: -44.67 kcal Atomic # 8 Polarization: -29.50 SS G_CDS: -2.05 Total: -31.55 kcal Total LS contribution 5.00 Total: 5.00 kcal Total: -40.34 -5.92 -46.26 kcal The number of atoms in the molecule is 37 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. REAL300020178153.mol2 38 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 244.816 kcal (2) G-P(sol) polarization free energy of solvation -40.339 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 204.477 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.920 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.259 kcal (6) G-S(sol) free energy of system = (1) + (5) 198.557 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.43 seconds