Wall clock time and date at job start Mon Jan 13 2020 19:50:46 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 1.21526 * 1 3 3 C 1.48093 * 120.00146 * 2 1 4 4 C 1.39531 * 120.02023 * 144.42720 * 3 2 1 5 5 C 1.37878 * 119.97535 * 179.71754 * 4 3 2 6 6 C 1.39338 * 120.02414 * 0.56038 * 5 4 3 7 Xx 1.57005 * 119.97970 * 179.74071 * 6 5 4 8 7 O 1.42001 * 119.99572 * 179.97438 * 7 6 5 9 8 O 1.41992 * 119.99989 * 359.97438 * 7 6 5 10 9 C 1.39347 * 120.04395 * 359.71619 * 6 5 4 11 10 C 1.37873 * 120.01897 * 0.02562 * 10 6 5 12 11 N 1.34772 * 119.99665 * 179.97438 * 2 1 3 13 12 C 1.46928 * 120.63101 * 354.39567 * 12 2 1 14 13 C 1.53194 * 108.88987 * 126.29980 * 13 12 2 15 14 C 1.53350 * 109.15244 * 54.57799 * 14 13 12 16 15 C 1.53001 * 109.40545 * 178.68020 * 15 14 13 17 16 C 1.50696 * 109.47341 * 295.11830 * 16 15 14 18 17 N 1.32101 * 126.53912 * 269.69440 * 17 16 15 19 18 N 1.28943 * 107.64665 * 179.87082 * 18 17 16 20 19 N 1.28787 * 108.89151 * 0.39074 * 19 18 17 21 20 N 1.28946 * 108.89224 * 359.75303 * 20 19 18 22 21 C 1.53032 * 109.60652 * 298.70911 * 15 14 13 23 22 C 1.46929 * 120.63256 * 174.37247 * 12 2 1 24 23 H 1.08000 * 120.01197 * 359.97438 * 4 3 2 25 24 H 1.08003 * 119.99152 * 180.27913 * 5 4 3 26 25 H 0.96702 * 113.99304 * 179.97438 * 8 7 6 27 26 H 0.96694 * 114.00109 * 179.97438 * 9 7 6 28 27 H 1.07991 * 119.98737 * 179.97438 * 10 6 5 29 28 H 1.08008 * 120.00643 * 180.02562 * 11 10 6 30 29 H 1.09003 * 109.58337 * 246.15278 * 13 12 2 31 30 H 1.08995 * 109.58668 * 6.43982 * 13 12 2 32 31 H 1.09009 * 109.49507 * 174.65881 * 14 13 12 33 32 H 1.09001 * 109.49781 * 294.75241 * 14 13 12 34 33 H 1.09000 * 109.43009 * 58.76089 * 15 14 13 35 34 H 1.09005 * 109.47190 * 55.12087 * 16 15 14 36 35 H 1.08998 * 109.47221 * 175.11934 * 16 15 14 37 36 H 1.08995 * 109.50197 * 301.42536 * 22 15 14 38 37 H 1.09004 * 109.52477 * 181.34148 * 22 15 14 39 38 H 1.09001 * 109.58271 * 353.41555 * 23 12 2 40 39 H 1.08994 * 109.58588 * 113.69731 * 23 12 2 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 1.2153 0.0000 0.0000 3 6 1.9558 1.2825 0.0000 4 6 3.1558 1.3957 0.7028 5 6 3.8474 2.5884 0.6974 6 6 3.3425 3.6840 0.0000 7 8 3.6139 6.1601 -0.7114 8 8 5.3520 5.1565 0.7102 9 6 2.1412 3.5737 -0.6974 10 6 1.4508 2.3803 -0.6976 11 7 1.8890 -1.1672 0.0005 12 6 1.1736 -2.4445 0.1246 13 6 1.5793 -3.3552 -1.0386 14 6 3.1069 -3.4870 -1.0653 15 6 3.5166 -4.4219 -2.2050 16 6 2.9983 -5.8094 -1.9275 17 7 3.6289 -6.7684 -1.2733 18 7 2.8537 -7.7984 -1.2467 19 7 1.7630 -7.5157 -1.8704 20 7 1.8289 -6.3006 -2.2969 21 6 3.7374 -2.1098 -1.2839 22 6 3.3530 -1.1866 -0.1234 23 1 3.5449 0.5481 1.2474 24 1 4.7786 2.6750 1.2376 25 1 4.1662 6.9517 -0.6529 26 1 5.7618 6.0303 0.6512 27 1 1.7505 4.4235 -1.2372 28 1 0.5199 2.2949 -1.2386 29 1 1.4361 -2.9200 1.0696 30 1 0.0989 -2.2661 0.0913 31 1 1.1282 -4.3385 -0.9052 32 1 1.2355 -2.9211 -1.9775 33 1 3.4520 -3.8980 -0.1166 34 1 3.0964 -4.0578 -3.1426 35 1 4.6037 -4.4485 -2.2802 36 1 3.3734 -1.6876 -2.2206 37 1 4.8221 -2.2083 -1.3265 38 1 3.7161 -0.1784 -0.3229 39 1 3.7932 -1.5571 0.8023 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300019875932.mol2 40 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 19:50:46 Heat of formation + Delta-G solvation = 161.460354 kcal Electronic energy + Delta-G solvation = -26009.180155 eV Core-core repulsion = 21996.282538 eV Total energy + Delta-G solvation = -4012.897617 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.147 amu Computer time = 1.66 seconds Orbital eigenvalues (eV) -41.34647 -41.04026 -39.37100 -37.80009 -34.53240 -32.53342 -32.34731 -32.05992 -31.72705 -30.96225 -30.53446 -30.10659 -27.28145 -24.70791 -24.12871 -23.19231 -22.77911 -21.01863 -20.58546 -19.72632 -19.23624 -17.95757 -16.91398 -16.15708 -15.93481 -15.46004 -15.38729 -14.82535 -14.71348 -14.50021 -14.44568 -14.16335 -14.09016 -13.98129 -13.69793 -13.31997 -13.26340 -12.99128 -12.43042 -12.16132 -11.77176 -11.66993 -11.28576 -10.88846 -10.57787 -10.50761 -10.39692 -10.37850 -10.34500 -10.22198 -9.98473 -9.84904 -9.22173 -8.96317 -8.87335 -8.33378 -8.31881 -7.61619 -5.58073 -2.37953 -0.33978 0.05996 1.97875 2.43103 2.72931 3.45398 3.66246 3.69822 3.93635 3.98495 4.28650 4.47431 4.55333 4.59315 4.78468 4.81686 4.90195 4.93174 5.07406 5.09585 5.18686 5.25481 5.26979 5.39715 5.41974 5.62887 5.76473 5.80913 5.91406 5.91660 6.10253 6.22149 6.23818 6.39816 6.66455 6.67735 6.98330 7.19274 7.37472 7.53581 7.64801 8.02114 8.13030 8.62260 11.38184 Molecular weight = 303.15amu Principal moments of inertia in cm(-1) A = 0.028273 B = 0.003007 C = 0.002845 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 990.119948 B = 9309.572060 C = 9840.424470 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.524 6.524 2 C 0.559 3.441 3 C -0.115 4.115 4 C -0.051 4.051 5 C -0.114 4.114 6 C 0.337 3.663 7 O -0.669 6.669 8 O -0.669 6.669 9 C -0.112 4.112 10 C -0.022 4.022 11 N -0.595 5.595 12 C 0.112 3.888 13 C -0.124 4.124 14 C -0.078 4.078 15 C 0.003 3.997 16 C 0.056 3.944 17 N -0.392 5.392 18 N -0.200 5.200 19 N -0.200 5.200 20 N -0.389 5.389 21 C -0.129 4.129 22 C 0.088 3.912 23 H 0.178 0.822 24 H 0.180 0.820 25 H 0.334 0.666 26 H 0.334 0.666 27 H 0.179 0.821 28 H 0.176 0.824 29 H 0.072 0.928 30 H 0.094 0.906 31 H 0.091 0.909 32 H 0.066 0.934 33 H 0.072 0.928 34 H 0.065 0.935 35 H 0.067 0.933 36 H 0.069 0.931 37 H 0.080 0.920 38 H 0.090 0.910 39 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.862 21.776 4.343 22.283 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 -0.401 6.401 2 C 0.346 3.654 3 C -0.118 4.118 4 C -0.069 4.069 5 C -0.131 4.131 6 C 0.326 3.674 7 O -0.499 6.499 8 O -0.498 6.498 9 C -0.130 4.130 10 C -0.040 4.040 11 N -0.327 5.327 12 C -0.009 4.009 13 C -0.162 4.162 14 C -0.097 4.097 15 C -0.037 4.037 16 C -0.226 4.226 17 N -0.257 5.257 18 N -0.192 5.192 19 N -0.192 5.192 20 N -0.253 5.253 21 C -0.168 4.168 22 C -0.034 4.034 23 H 0.195 0.805 24 H 0.197 0.803 25 H 0.169 0.831 26 H 0.170 0.830 27 H 0.196 0.804 28 H 0.194 0.806 29 H 0.090 0.910 30 H 0.112 0.888 31 H 0.109 0.891 32 H 0.084 0.916 33 H 0.091 0.909 34 H 0.084 0.916 35 H 0.085 0.915 36 H 0.088 0.912 37 H 0.099 0.901 38 H 0.108 0.892 39 H 0.098 0.902 Dipole moment (debyes) X Y Z Total from point charges 0.082 19.410 4.544 19.935 hybrid contribution 1.635 2.724 -0.201 3.183 sum 1.717 22.134 4.343 22.622 Atomic orbital electron populations 1.90842 1.12783 1.86710 1.49744 1.17916 0.86985 0.82885 0.77650 1.20526 0.95727 0.96002 0.99570 1.21734 0.92391 0.94499 0.98273 1.21608 1.04271 0.86806 1.00439 1.28796 0.82639 0.56103 0.99858 1.93492 1.46486 1.32127 1.77750 1.93487 1.48340 1.30300 1.77644 1.21637 0.91388 0.99630 1.00325 1.21326 0.99100 0.86716 0.96873 1.48108 1.07882 1.06067 1.70673 1.21839 0.98002 0.81637 0.99460 1.21995 0.96142 1.00478 0.97557 1.21129 0.95055 0.93498 1.00057 1.19403 0.99304 0.87922 0.97107 1.25175 0.93182 0.98292 1.05964 1.74603 1.29626 0.98901 1.22558 1.77941 0.99706 1.21236 1.20311 1.77944 1.19165 1.07782 1.14294 1.74614 1.20458 1.05178 1.25081 1.21999 1.01386 0.95528 0.97840 1.22363 0.79406 1.01353 1.00272 0.80550 0.80317 0.83072 0.83048 0.80359 0.80638 0.91014 0.88779 0.89105 0.91554 0.90912 0.91625 0.91473 0.91191 0.90100 0.89172 0.90244 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 O -0.52 -7.12 16.24 5.34 0.09 -7.03 16 2 C 0.56 5.59 7.39 -12.22 -0.09 5.50 16 3 C -0.12 -0.76 5.30 -104.89 -0.56 -1.31 16 4 C -0.05 -0.23 7.34 -39.23 -0.29 -0.52 16 5 C -0.11 -0.64 9.74 -39.30 -0.38 -1.02 16 6 C 0.34 2.77 9.79 -38.76 -0.38 2.39 16 7 O -0.67 -9.74 17.23 -57.73 -0.99 -10.74 16 8 O -0.67 -9.65 17.23 -57.73 -0.99 -10.65 16 9 C -0.11 -0.69 9.74 -39.30 -0.38 -1.07 16 10 C -0.02 -0.12 9.60 -39.23 -0.38 -0.50 16 11 N -0.60 -5.85 2.97 -173.79 -0.52 -6.37 16 12 C 0.11 1.39 6.43 -3.71 -0.02 1.36 16 13 C -0.12 -1.89 5.22 -26.45 -0.14 -2.03 16 14 C -0.08 -1.13 2.14 -90.42 -0.19 -1.33 16 15 C 0.00 0.06 5.32 -27.88 -0.15 -0.08 16 16 C 0.06 1.45 6.82 -156.72 -1.07 0.38 16 17 N -0.39 -11.34 12.43 32.44 0.40 -10.93 16 18 N -0.20 -6.20 13.47 60.35 0.81 -5.39 16 19 N -0.20 -6.17 13.47 60.35 0.81 -5.36 16 20 N -0.39 -11.07 11.71 32.44 0.38 -10.69 16 21 C -0.13 -1.26 5.36 -26.61 -0.14 -1.41 16 22 C 0.09 0.65 4.78 -3.71 -0.02 0.63 16 23 H 0.18 0.46 6.05 -52.49 -0.32 0.14 16 24 H 0.18 0.91 7.75 -52.48 -0.41 0.51 16 25 H 0.33 3.94 8.90 45.56 0.41 4.35 16 26 H 0.33 3.93 8.90 45.56 0.41 4.33 16 27 H 0.18 1.02 7.75 -52.49 -0.41 0.61 16 28 H 0.18 0.80 8.00 -52.48 -0.42 0.38 16 29 H 0.07 0.86 8.14 -51.93 -0.42 0.43 16 30 H 0.09 1.25 6.99 -51.93 -0.36 0.89 16 31 H 0.09 1.78 6.79 -51.92 -0.35 1.42 16 32 H 0.07 1.02 8.14 -51.93 -0.42 0.60 16 33 H 0.07 1.16 8.14 -51.93 -0.42 0.74 16 34 H 0.07 1.16 8.14 -51.93 -0.42 0.74 16 35 H 0.07 1.16 8.14 -51.93 -0.42 0.74 16 36 H 0.07 0.69 8.14 -51.93 -0.42 0.26 16 37 H 0.08 0.68 8.14 -51.93 -0.42 0.26 16 38 H 0.09 0.43 4.46 -51.93 -0.23 0.20 16 39 H 0.08 0.48 8.05 -51.93 -0.42 0.07 16 LS Contribution 330.34 15.07 4.98 4.98 Total: -1.00 -40.22 330.34 -4.28 -44.51 By element: Atomic # 1 Polarization: 21.74 SS G_CDS: -5.06 Total: 16.68 kcal Atomic # 6 Polarization: 5.18 SS G_CDS: -4.19 Total: 0.99 kcal Atomic # 7 Polarization: -40.63 SS G_CDS: 1.89 Total: -38.74 kcal Atomic # 8 Polarization: -26.51 SS G_CDS: -1.90 Total: -28.42 kcal Total LS contribution 4.98 Total: 4.98 kcal Total: -40.22 -4.28 -44.51 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. REAL300019875932.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 205.968 kcal (2) G-P(sol) polarization free energy of solvation -40.224 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 165.744 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.284 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.508 kcal (6) G-S(sol) free energy of system = (1) + (5) 161.460 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.66 seconds