Wall clock time and date at job start Tue Jan 14 2020 11:31:31 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 1.21928 * 1 3 3 O 1.21918 * 119.99555 * 2 1 4 4 C 1.50696 * 119.99833 * 179.72753 * 2 1 3 5 5 C 1.54645 * 110.41545 * 255.13628 * 4 2 1 6 6 N 1.48235 * 104.66786 * 217.50748 * 5 4 2 7 7 C 1.34771 * 127.75445 * 219.03510 * 6 5 4 8 8 O 1.21579 * 120.00365 * 179.97438 * 7 6 5 9 9 N 1.34776 * 119.99790 * 359.97438 * 7 6 5 10 10 C 1.39192 * 120.00116 * 175.43733 * 9 7 6 11 11 C 1.35164 * 120.00462 * 35.00124 * 10 9 7 12 12 C 1.40118 * 122.27406 * 179.82221 * 11 10 9 13 13 C 1.34672 * 122.50927 * 0.44452 * 12 11 10 14 14 C 1.47645 * 120.35394 * 359.78516 * 13 12 11 15 15 C 1.48117 * 117.49643 * 0.02564 * 14 13 12 16 16 N 1.32240 * 116.67642 * 179.97438 * 15 14 13 17 Xx 1.67118 * 100.50152 * 359.97438 * 16 15 14 18 17 N 1.32730 * 125.97364 * 179.97438 * 14 13 12 19 18 C 1.48376 * 104.49238 * 39.02370 * 6 5 4 20 19 C 1.53364 * 110.41658 * 140.00024 * 4 2 1 21 20 C 1.52776 * 115.67797 * 349.50406 * 20 4 2 22 21 C 1.53966 * 86.78068 * 217.44077 * 21 20 4 23 22 C 1.52791 * 115.64515 * 248.53040 * 20 4 2 24 23 H 1.09001 * 110.37576 * 17.63248 * 4 2 1 25 24 H 1.08993 * 110.39943 * 336.30750 * 5 4 2 26 25 H 1.09001 * 110.39349 * 98.71493 * 5 4 2 27 26 H 0.96996 * 120.00438 * 355.44319 * 9 7 6 28 27 H 1.07996 * 118.86058 * 0.02562 * 11 10 9 29 28 H 1.08008 * 118.74741 * 180.27216 * 12 11 10 30 29 H 1.08002 * 119.82950 * 179.80645 * 13 12 11 31 30 H 1.08999 * 110.45215 * 202.59059 * 19 6 5 32 31 H 1.08995 * 110.56709 * 80.08060 * 19 6 5 33 32 H 1.09001 * 113.66549 * 331.91527 * 21 20 4 34 33 H 1.09007 * 113.66244 * 102.97129 * 21 20 4 35 34 H 1.08995 * 113.58847 * 270.08760 * 22 21 20 36 35 H 1.09001 * 113.58454 * 139.27301 * 22 21 20 37 36 H 1.09007 * 113.65960 * 257.05565 * 23 20 4 38 37 H 1.08997 * 113.66669 * 28.02122 * 23 20 4 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0062 5 6 2.5644 -1.5797 1.4083 6 7 3.8838 -2.2015 1.1438 7 6 4.4669 -3.2159 1.8126 8 8 5.5622 -3.6187 1.4717 9 7 3.8359 -3.7838 2.8594 10 6 4.3936 -4.8920 3.4905 11 6 5.7359 -4.9985 3.6079 12 6 6.3475 -6.0910 4.2370 13 6 5.6429 -7.1129 4.7595 14 6 4.1681 -7.1149 4.6899 15 6 3.5131 -5.9619 4.0301 16 7 2.1919 -5.9806 3.9764 17 7 3.3664 -8.0599 5.1653 18 6 4.4181 -1.4566 -0.0229 19 6 3.1938 -1.2223 -0.9181 20 6 3.2601 0.0102 -1.8184 21 6 3.8379 -0.9193 -2.9014 22 6 3.1262 -2.0792 -2.1813 23 1 1.3191 -2.1221 -0.2994 24 1 2.6875 -0.6467 1.9581 25 1 1.9249 -2.2668 1.9626 26 1 2.9930 -3.4204 3.1729 27 1 6.3583 -4.2129 3.2059 28 1 7.4253 -6.1158 4.3030 29 1 6.1594 -7.9352 5.2323 30 1 5.1644 -2.0538 -0.5468 31 1 4.8462 -0.5055 0.2935 32 1 2.2825 0.4210 -2.0706 33 1 3.9630 0.7679 -1.4718 34 1 4.9251 -0.9931 -2.8781 35 1 3.4479 -0.7210 -3.8997 36 1 3.7222 -2.9902 -2.1243 37 1 2.1108 -2.2584 -2.5347 RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300013458648.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:31:31 Heat of formation + Delta-G solvation = 91.311592 kcal Electronic energy + Delta-G solvation = -26084.902594 eV Core-core repulsion = 22175.356226 eV Total energy + Delta-G solvation = -3909.546367 eV No. of doubly occupied orbitals = 57 Molecular weight (most abundant/longest-lived isotopes) = 299.128 amu Computer time = 3.42 seconds Orbital eigenvalues (eV) -40.99969 -39.87608 -38.48390 -36.59866 -35.51123 -35.20727 -34.33289 -32.29387 -32.00215 -30.08287 -28.82396 -27.41171 -25.70295 -25.12240 -24.28789 -21.91579 -21.66696 -21.26702 -19.65820 -18.64577 -18.21930 -17.30806 -16.83322 -16.18633 -15.97689 -15.81569 -15.05537 -14.66160 -14.52225 -14.29724 -13.98868 -13.87413 -13.60381 -13.25541 -13.17615 -12.77970 -12.68609 -12.50260 -12.20760 -12.02325 -11.80505 -11.54704 -11.28272 -11.14668 -11.04478 -10.50548 -10.26323 -10.06841 -9.94384 -9.67630 -9.51805 -8.64377 -8.22763 -8.06174 -7.70152 -7.53918 -7.13029 -1.90559 -0.48647 1.41031 1.65970 2.23537 2.88996 3.22846 3.46797 3.77537 4.13884 4.29855 4.71528 4.81337 4.87177 4.95738 5.05637 5.24599 5.28262 5.46956 5.53791 5.59545 5.61630 5.73949 5.82425 5.88275 5.90962 5.99677 6.03782 6.10549 6.13411 6.18462 6.23630 6.30122 6.40651 6.52433 6.59830 6.71696 6.74679 6.80527 6.93436 6.98043 7.16619 7.77904 8.31637 10.44704 10.85001 Molecular weight = 299.13amu Principal moments of inertia in cm(-1) A = 0.022746 B = 0.004210 C = 0.003844 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1230.696673 B = 6648.757333 C = 7283.269579 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.696 6.696 2 C 0.505 3.495 3 O -0.681 6.681 4 C -0.157 4.157 5 C 0.118 3.882 6 N -0.626 5.626 7 C 0.728 3.272 8 O -0.573 6.573 9 N -0.669 5.669 10 C 0.229 3.771 11 C -0.127 4.127 12 C -0.025 4.025 13 C -0.108 4.108 14 C 0.183 3.817 15 C 0.152 3.848 16 N -0.349 5.349 17 N -0.320 5.320 18 C 0.155 3.845 19 C -0.078 4.078 20 C -0.088 4.088 21 C -0.154 4.154 22 C -0.127 4.127 23 H 0.072 0.928 24 H 0.082 0.918 25 H 0.064 0.936 26 H 0.415 0.585 27 H 0.168 0.832 28 H 0.152 0.848 29 H 0.163 0.837 30 H 0.081 0.919 31 H 0.079 0.921 32 H 0.092 0.908 33 H 0.067 0.933 34 H 0.073 0.927 35 H 0.061 0.939 36 H 0.060 0.940 37 H 0.080 0.920 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.421 -11.045 5.638 19.789 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 -0.612 6.612 2 C 0.340 3.660 3 O -0.597 6.597 4 C -0.179 4.179 5 C -0.004 4.004 6 N -0.361 5.361 7 C 0.431 3.569 8 O -0.450 6.450 9 N -0.315 5.315 10 C 0.124 3.876 11 C -0.155 4.155 12 C -0.049 4.049 13 C -0.134 4.134 14 C -0.048 4.048 15 C -0.083 4.083 16 N -0.105 5.105 17 N -0.076 5.076 18 C 0.033 3.967 19 C -0.079 4.079 20 C -0.125 4.125 21 C -0.192 4.192 22 C -0.164 4.164 23 H 0.090 0.910 24 H 0.100 0.900 25 H 0.083 0.917 26 H 0.252 0.748 27 H 0.185 0.815 28 H 0.169 0.831 29 H 0.181 0.819 30 H 0.099 0.901 31 H 0.097 0.903 32 H 0.111 0.889 33 H 0.086 0.914 34 H 0.091 0.909 35 H 0.080 0.920 36 H 0.079 0.921 37 H 0.098 0.902 Dipole moment (debyes) X Y Z Total from point charges 13.473 -12.085 5.849 19.021 hybrid contribution 0.144 -0.002 0.061 0.156 sum 13.617 -12.088 5.911 19.143 Atomic orbital electron populations 1.90666 1.18050 1.90247 1.62254 1.17836 0.85918 0.85678 0.76613 1.90639 1.73743 1.33577 1.61705 1.23402 0.96940 1.05016 0.92527 1.22430 0.81844 0.97278 0.98889 1.48328 1.21192 1.33508 1.33030 1.15114 0.83615 0.79416 0.78755 1.90887 1.19464 1.65228 1.69460 1.42531 1.27987 1.28400 1.32574 1.17419 0.89870 0.83176 0.97160 1.20979 0.93000 1.01326 1.00155 1.20896 1.01255 0.91378 0.91328 1.21746 0.82256 1.02129 1.07243 1.26206 0.94530 0.89319 0.94774 1.25332 0.93844 0.89200 0.99957 1.87879 1.07307 1.21626 0.93703 1.87965 1.09201 1.08589 1.01845 1.21942 0.95404 0.95247 0.84117 1.21843 0.94221 0.98405 0.93443 1.22667 1.02217 0.94625 0.93028 1.23088 0.99434 0.97948 0.98701 1.22864 1.00801 0.96558 0.96170 0.90953 0.90009 0.91719 0.74784 0.81525 0.83059 0.81923 0.90070 0.90284 0.88948 0.91434 0.90861 0.92033 0.92146 0.90189 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 71. 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 -0.70 -23.78 18.00 -20.23 -0.36 -24.14 16 2 C 0.51 15.09 5.83 36.00 0.21 15.30 16 3 O -0.68 -21.49 15.34 -20.22 -0.31 -21.80 16 4 C -0.16 -3.62 3.27 -90.72 -0.30 -3.91 16 5 C 0.12 2.27 6.44 -2.22 -0.01 2.26 16 6 N -0.63 -10.76 3.33 -175.17 -0.58 -11.34 16 7 C 0.73 11.58 8.38 -86.92 -0.73 10.85 16 8 O -0.57 -9.65 14.01 5.30 0.07 -9.57 16 9 N -0.67 -9.12 5.31 -12.63 -0.07 -9.19 16 10 C 0.23 2.76 6.51 -81.29 -0.53 2.23 16 11 C -0.13 -1.21 8.55 -39.97 -0.34 -1.55 16 12 C -0.02 -0.15 9.83 -40.14 -0.39 -0.54 16 13 C -0.11 -0.73 10.27 -37.01 -0.38 -1.11 16 14 C 0.18 2.09 7.36 -79.59 -0.59 1.50 16 15 C 0.15 2.01 7.34 -79.31 -0.58 1.43 16 16 N -0.35 -5.59 19.00 35.14 0.67 -4.92 16 17 N -0.32 -4.40 19.05 34.97 0.67 -3.73 16 18 C 0.15 2.69 6.27 -2.76 -0.02 2.67 16 19 C -0.08 -1.53 1.07 -154.31 -0.16 -1.69 16 20 C -0.09 -1.77 5.37 -26.34 -0.14 -1.91 16 21 C -0.15 -2.45 7.94 -25.73 -0.20 -2.65 16 22 C -0.13 -2.17 7.19 -26.33 -0.19 -2.36 16 23 H 0.07 1.68 7.95 -51.93 -0.41 1.27 16 24 H 0.08 1.66 7.86 -51.93 -0.41 1.26 16 25 H 0.06 1.12 6.94 -51.93 -0.36 0.76 16 26 H 0.41 5.46 7.26 -40.82 -0.30 5.17 16 27 H 0.17 1.72 6.03 -52.49 -0.32 1.41 16 28 H 0.15 0.36 8.06 -52.48 -0.42 -0.07 16 29 H 0.16 0.60 8.06 -52.49 -0.42 0.18 16 30 H 0.08 1.31 7.66 -51.93 -0.40 0.91 16 31 H 0.08 1.36 8.04 -51.93 -0.42 0.94 16 32 H 0.09 2.22 6.50 -51.93 -0.34 1.88 16 33 H 0.07 1.34 8.04 -51.93 -0.42 0.93 16 34 H 0.07 1.02 8.14 -51.93 -0.42 0.59 16 35 H 0.06 0.91 8.14 -51.93 -0.42 0.49 16 36 H 0.06 0.96 8.04 -51.93 -0.42 0.54 16 37 H 0.08 1.43 8.13 -51.93 -0.42 1.00 16 LS Contribution 310.50 15.07 4.68 4.68 Total: -1.00 -36.75 310.50 -5.49 -42.25 By element: Atomic # 1 Polarization: 23.15 SS G_CDS: -5.90 Total: 17.26 kcal Atomic # 6 Polarization: 24.88 SS G_CDS: -4.36 Total: 20.52 kcal Atomic # 7 Polarization: -29.87 SS G_CDS: 0.68 Total: -29.18 kcal Atomic # 8 Polarization: -54.92 SS G_CDS: -0.60 Total: -55.52 kcal Total LS contribution 4.68 Total: 4.68 kcal Total: -36.75 -5.49 -42.25 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. REAL300013458648.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 133.560 kcal (2) G-P(sol) polarization free energy of solvation -36.754 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 96.805 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.493 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.248 kcal (6) G-S(sol) free energy of system = (1) + (5) 91.312 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.42 seconds