Wall clock time and date at job start Tue Jan 14 2020 11:25:29 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 O 1.42900 * 1 3 3 C 1.42894 * 113.99989 * 2 1 4 4 C 1.53004 * 109.47096 * 179.97438 * 3 2 1 5 5 C 1.50703 * 109.46014 * 300.00341 * 4 3 2 6 6 O 1.21919 * 119.99747 * 30.02315 * 5 4 3 7 7 O 1.21921 * 119.99780 * 209.75187 * 5 4 3 8 8 C 1.53045 * 109.44698 * 59.96684 * 4 3 2 9 9 C 1.53191 * 109.31014 * 58.64902 * 8 4 3 10 10 N 1.46923 * 108.77920 * 54.63749 * 9 8 4 11 11 C 1.34769 * 120.63355 * 126.40685 * 10 9 8 12 12 O 1.21586 * 120.00071 * 174.94245 * 11 10 9 13 13 N 1.34774 * 120.00008 * 354.94861 * 11 10 9 14 14 C 1.39190 * 119.99841 * 184.82127 * 13 11 10 15 15 C 1.35166 * 120.00943 * 327.65248 * 14 13 11 16 16 C 1.40120 * 122.27742 * 180.02562 * 15 14 13 17 17 C 1.34673 * 122.50981 * 0.02562 * 16 15 14 18 18 C 1.47646 * 120.34612 * 359.95990 * 17 16 15 19 19 C 1.48117 * 117.50765 * 359.77038 * 18 17 16 20 20 N 1.32247 * 116.67511 * 179.70355 * 19 18 17 21 Xx 1.67125 * 100.50132 * 0.42051 * 20 19 18 22 21 N 1.32737 * 125.96491 * 179.97438 * 18 17 16 23 22 C 1.46925 * 118.73341 * 306.38899 * 10 9 8 24 23 C 1.53037 * 109.46067 * 180.02562 * 4 3 2 25 24 H 1.08996 * 109.47696 * 179.97438 * 1 2 3 26 25 H 1.09005 * 109.47746 * 300.00184 * 1 2 3 27 26 H 1.09002 * 109.46958 * 59.99628 * 1 2 3 28 27 H 1.09005 * 109.47381 * 60.00328 * 3 2 1 29 28 H 1.08994 * 109.47524 * 299.99787 * 3 2 1 30 29 H 1.08996 * 109.49696 * 178.59870 * 8 4 3 31 30 H 1.09000 * 109.49842 * 298.69879 * 8 4 3 32 31 H 1.08999 * 109.58877 * 294.84531 * 9 8 4 33 32 H 1.09003 * 109.70437 * 174.49350 * 9 8 4 34 33 H 0.96995 * 119.99980 * 4.82216 * 13 11 10 35 34 H 1.07998 * 118.85692 * 0.02562 * 15 14 13 36 35 H 1.08008 * 118.74421 * 180.02562 * 16 15 14 37 36 H 1.07998 * 119.82609 * 179.97438 * 17 16 15 38 37 H 1.09001 * 109.59190 * 293.82051 * 23 10 9 39 38 H 1.09001 * 109.58667 * 173.39114 * 23 10 9 40 39 H 1.08999 * 109.49801 * 61.31243 * 24 4 3 41 40 H 1.09007 * 109.49756 * 181.37713 * 24 4 3 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 8 1.4290 0.0000 0.0000 3 6 2.0102 1.3054 0.0000 4 6 3.5355 1.1846 0.0006 5 6 3.9794 0.4368 1.2315 6 8 3.2515 -0.4054 1.7286 7 8 5.0684 0.6707 1.7272 8 6 3.9869 0.4241 -1.2484 9 6 3.5041 1.1688 -2.4970 10 7 3.9783 2.5579 -2.4321 11 6 4.6761 3.0937 -3.4530 12 8 4.9835 4.2698 -3.4282 13 7 5.0330 2.3259 -4.5016 14 6 5.8385 2.8523 -5.5073 15 6 5.7472 4.1616 -5.8308 16 6 6.5342 4.7409 -6.8350 17 6 7.4340 4.0355 -7.5467 18 6 7.6269 2.5950 -7.2866 19 6 6.8034 1.9756 -6.2225 20 7 6.9853 0.6835 -6.0075 21 7 8.4780 1.7959 -7.9183 22 6 3.6768 3.3519 -1.2332 23 6 4.1577 2.5828 0.0013 24 1 -0.3634 -1.0276 -0.0005 25 1 -0.3635 0.5139 0.8900 26 1 -0.3633 0.5139 -0.8900 27 1 1.6886 1.8464 0.8900 28 1 1.6887 1.8463 -0.8899 29 1 5.0748 0.3592 -1.2614 30 1 3.5622 -0.5797 -1.2365 31 1 2.4147 1.1558 -2.5319 32 1 3.9040 0.6876 -3.3896 33 1 4.7286 1.4066 -4.5554 34 1 5.0433 4.7825 -5.2967 35 1 6.4146 5.7933 -7.0463 36 1 8.0176 4.5262 -8.3115 37 1 2.6015 3.5169 -1.1649 38 1 4.1928 4.3103 -1.2904 39 1 3.8546 3.1154 0.9027 40 1 5.2441 2.4975 -0.0229 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300013458634.mol2 41 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 11:25:29 Heat of formation + Delta-G solvation = 29.218457 kcal Electronic energy + Delta-G solvation = -29148.052872 eV Core-core repulsion = 24889.820274 eV Total energy + Delta-G solvation = -4258.232598 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 317.143 amu Computer time = 5.20 seconds Orbital eigenvalues (eV) -41.19687 -39.44663 -38.43018 -36.43969 -36.27114 -35.41098 -34.39241 -32.90306 -32.08968 -31.81029 -30.75247 -28.82077 -27.21156 -25.90420 -25.30243 -24.25547 -23.10354 -22.07704 -21.34586 -20.30746 -19.18367 -18.75364 -17.23030 -17.01101 -16.27919 -15.96467 -15.74786 -15.60090 -15.26648 -15.24370 -14.46464 -14.33608 -14.04239 -13.95309 -13.74621 -13.45343 -13.31303 -13.20621 -12.95972 -12.71150 -12.38660 -12.24499 -12.02974 -11.71285 -11.65708 -11.54313 -11.43427 -11.15679 -10.88198 -10.73761 -10.30948 -10.09011 -9.88625 -9.71566 -8.91653 -8.70926 -8.25711 -8.09105 -7.45097 -7.35301 -6.82475 -1.93959 -0.51719 1.37259 1.64192 2.18536 2.81570 3.19331 3.38364 3.62659 4.10225 4.26657 4.48304 4.70258 4.78412 4.89209 5.19711 5.24467 5.29082 5.42266 5.46967 5.53741 5.60669 5.62878 5.64102 5.70129 5.81792 5.86436 5.94524 5.95400 6.01040 6.04728 6.07586 6.10344 6.15156 6.26043 6.36660 6.51278 6.57555 6.62713 6.74366 6.90338 7.04932 7.07844 7.56633 7.96881 8.21384 10.67592 11.09417 Molecular weight = 317.14amu Principal moments of inertia in cm(-1) A = 0.021053 B = 0.003525 C = 0.003449 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1329.626153 B = 7940.912643 C = 8117.424673 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.033 3.967 2 O -0.350 6.350 3 C 0.093 3.907 4 C -0.127 4.127 5 C 0.503 3.497 6 O -0.672 6.672 7 O -0.701 6.701 8 C -0.103 4.103 9 C 0.107 3.893 10 N -0.608 5.608 11 C 0.709 3.291 12 O -0.568 6.568 13 N -0.669 5.669 14 C 0.231 3.769 15 C -0.137 4.137 16 C -0.020 4.020 17 C -0.113 4.113 18 C 0.186 3.814 19 C 0.149 3.851 20 N -0.357 5.357 21 N -0.311 5.311 22 C 0.124 3.876 23 C -0.103 4.103 24 H 0.077 0.923 25 H 0.032 0.968 26 H 0.025 0.975 27 H 0.037 0.963 28 H 0.030 0.970 29 H 0.064 0.936 30 H 0.083 0.917 31 H 0.078 0.922 32 H 0.067 0.933 33 H 0.413 0.587 34 H 0.171 0.829 35 H 0.152 0.848 36 H 0.163 0.837 37 H 0.067 0.933 38 H 0.093 0.907 39 H 0.073 0.927 40 H 0.078 0.922 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.771 12.525 -18.986 23.055 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 -0.065 4.065 2 O -0.268 6.268 3 C 0.016 3.984 4 C -0.130 4.130 5 C 0.337 3.663 6 O -0.586 6.586 7 O -0.618 6.618 8 C -0.141 4.141 9 C -0.015 4.015 10 N -0.343 5.343 11 C 0.412 3.588 12 O -0.445 6.445 13 N -0.317 5.317 14 C 0.125 3.875 15 C -0.165 4.165 16 C -0.044 4.044 17 C -0.139 4.139 18 C -0.045 4.045 19 C -0.086 4.086 20 N -0.113 5.113 21 N -0.067 5.067 22 C 0.002 3.998 23 C -0.142 4.142 24 H 0.096 0.904 25 H 0.051 0.949 26 H 0.043 0.957 27 H 0.056 0.944 28 H 0.048 0.952 29 H 0.082 0.918 30 H 0.102 0.898 31 H 0.096 0.904 32 H 0.085 0.915 33 H 0.253 0.747 34 H 0.188 0.812 35 H 0.169 0.831 36 H 0.181 0.819 37 H 0.085 0.915 38 H 0.112 0.888 39 H 0.091 0.909 40 H 0.097 0.903 Dipole moment (debyes) X Y Z Total from point charges -2.180 10.450 -18.961 21.760 hybrid contribution -0.760 0.443 -0.104 0.886 sum -2.940 10.893 -19.065 22.154 Atomic orbital electron populations 1.22615 0.83630 1.01745 0.98496 1.88172 1.16938 1.26871 1.94782 1.22305 0.93783 0.84745 0.97589 1.21944 0.92745 0.96637 1.01663 1.17864 0.84619 0.81552 0.82290 1.90668 1.61040 1.40284 1.66592 1.90631 1.28593 1.74795 1.67781 1.21595 1.01046 0.99556 0.91946 1.21894 0.99842 0.80588 0.99202 1.47401 1.55736 1.14076 1.17063 1.15651 0.79150 0.84697 0.79300 1.90866 1.60285 1.13946 1.79417 1.42724 1.50108 1.17537 1.21356 1.17481 0.88269 0.91509 0.90229 1.21076 1.03078 0.94047 0.98273 1.20912 0.91531 1.00698 0.91217 1.21719 1.04404 0.82431 1.05312 1.26306 0.89933 0.93982 0.94260 1.25152 0.92497 0.93871 0.97060 1.87882 1.19510 1.07023 0.96897 1.87974 1.12302 1.11302 0.95127 1.21820 1.00387 0.94908 0.82642 1.21665 1.02095 0.94780 0.95639 0.90438 0.94900 0.95658 0.94445 0.95243 0.91771 0.89807 0.90401 0.91471 0.74678 0.81182 0.83059 0.81928 0.91453 0.88826 0.90856 0.90327 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 80. 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 0.03 0.53 11.01 101.05 1.11 1.64 16 2 O -0.35 -7.65 8.44 -56.44 -0.48 -8.12 16 3 C 0.09 1.88 3.89 37.16 0.14 2.03 16 4 C -0.13 -2.92 0.57 -155.61 -0.09 -3.01 16 5 C 0.50 15.86 6.80 36.01 0.24 16.11 16 6 O -0.67 -23.36 16.01 -27.00 -0.43 -23.80 16 7 O -0.70 -24.48 17.11 -20.23 -0.35 -24.83 16 8 C -0.10 -2.07 4.72 -26.61 -0.13 -2.19 16 9 C 0.11 1.56 5.97 -3.71 -0.02 1.54 16 10 N -0.61 -9.01 2.97 -178.51 -0.53 -9.54 16 11 C 0.71 10.10 8.13 -86.93 -0.71 9.39 16 12 O -0.57 -8.78 13.00 5.29 0.07 -8.71 16 13 N -0.67 -8.12 5.25 -12.63 -0.07 -8.19 16 14 C 0.23 2.57 6.56 -81.29 -0.53 2.04 16 15 C -0.14 -1.20 8.58 -39.97 -0.34 -1.55 16 16 C -0.02 -0.11 9.83 -40.14 -0.39 -0.50 16 17 C -0.11 -0.71 10.27 -37.00 -0.38 -1.09 16 18 C 0.19 2.03 7.36 -79.58 -0.59 1.44 16 19 C 0.15 1.87 7.34 -79.31 -0.58 1.29 16 20 N -0.36 -5.46 19.00 35.14 0.67 -4.79 16 21 N -0.31 -4.13 19.05 34.97 0.67 -3.46 16 22 C 0.12 1.92 5.95 -3.71 -0.02 1.90 16 23 C -0.10 -2.07 4.48 -26.61 -0.12 -2.19 16 24 H 0.08 1.14 8.14 -51.93 -0.42 0.72 16 25 H 0.03 0.52 8.14 -51.93 -0.42 0.09 16 26 H 0.02 0.33 8.14 -51.93 -0.42 -0.09 16 27 H 0.04 0.78 8.14 -51.93 -0.42 0.36 16 28 H 0.03 0.49 4.98 -51.93 -0.26 0.23 16 29 H 0.06 1.38 8.14 -51.93 -0.42 0.95 16 30 H 0.08 1.78 7.72 -51.93 -0.40 1.38 16 31 H 0.08 1.06 6.69 -51.93 -0.35 0.71 16 32 H 0.07 0.80 5.56 -51.93 -0.29 0.51 16 33 H 0.41 4.64 6.28 -40.82 -0.26 4.39 16 34 H 0.17 1.62 5.81 -52.49 -0.30 1.32 16 35 H 0.15 0.29 8.06 -52.48 -0.42 -0.13 16 36 H 0.16 0.55 8.06 -52.49 -0.42 0.12 16 37 H 0.07 0.93 6.69 -51.93 -0.35 0.58 16 38 H 0.09 1.40 7.04 -51.93 -0.37 1.03 16 39 H 0.07 1.46 8.14 -51.93 -0.42 1.04 16 40 H 0.08 1.75 7.90 -51.93 -0.41 1.34 16 LS Contribution 325.93 15.07 4.91 4.91 Total: -1.00 -40.84 325.93 -4.30 -45.14 By element: Atomic # 1 Polarization: 20.92 SS G_CDS: -6.36 Total: 14.56 kcal Atomic # 6 Polarization: 29.25 SS G_CDS: -2.40 Total: 26.85 kcal Atomic # 7 Polarization: -26.72 SS G_CDS: 0.74 Total: -25.99 kcal Atomic # 8 Polarization: -64.28 SS G_CDS: -1.19 Total: -65.47 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -40.84 -4.30 -45.14 kcal The number of atoms in the molecule is 40 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. REAL300013458634.mol2 41 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 74.356 kcal (2) G-P(sol) polarization free energy of solvation -40.836 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 33.520 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.302 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.137 kcal (6) G-S(sol) free energy of system = (1) + (5) 29.218 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.20 seconds