Wall clock time and date at job start Thu Jan 16 2020 23:38:52 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 1.21924 * 120.00108 * 2 1 4 4 C 1.50701 * 119.99707 * 179.97438 * 2 1 3 5 5 N 1.46498 * 109.47447 * 359.97438 * 4 2 1 6 6 C 1.34773 * 120.00442 * 180.02562 * 5 4 2 7 7 O 1.21599 * 119.99944 * 0.02562 * 6 5 4 8 8 C 1.47514 * 120.00461 * 179.97438 * 6 5 4 9 9 C 1.39797 * 120.07142 * 179.97438 * 8 6 5 10 10 C 1.37606 * 119.92784 * 180.02562 * 9 8 6 11 11 C 1.39215 * 120.07604 * 0.02562 * 10 9 8 12 12 N 1.39039 * 119.93843 * 179.97438 * 11 10 9 13 13 C 1.46500 * 120.00692 * 180.02562 * 12 11 10 14 14 C 1.50696 * 109.47293 * 179.97438 * 13 12 11 15 15 C 1.38372 * 119.87624 * 89.99908 * 14 13 12 16 16 C 1.37974 * 120.12217 * 179.97438 * 15 14 13 17 17 C 1.39386 * 119.87591 * 0.02562 * 16 15 14 18 Xx 1.57007 * 120.11998 * 179.97438 * 17 16 15 19 18 O 1.41999 * 120.00120 * 0.02562 * 18 17 16 20 19 O 1.42000 * 119.99657 * 179.97438 * 18 17 16 21 20 C 1.39393 * 119.76082 * 0.25305 * 17 16 15 22 21 C 1.37971 * 119.86936 * 359.51307 * 21 17 16 23 22 C 1.39218 * 120.13425 * 0.25312 * 11 10 9 24 23 C 1.37609 * 120.06950 * 359.44996 * 23 11 10 25 24 H 1.09002 * 109.47099 * 239.99775 * 4 2 1 26 25 H 1.09000 * 109.47262 * 119.99845 * 4 2 1 27 26 H 0.97000 * 119.99884 * 359.97438 * 5 4 2 28 27 H 1.07992 * 120.03456 * 0.02562 * 9 8 6 29 28 H 1.08007 * 119.96572 * 180.02562 * 10 9 8 30 29 H 0.97004 * 119.99713 * 359.97438 * 12 11 10 31 30 H 1.09000 * 109.46925 * 59.99967 * 13 12 11 32 31 H 1.08999 * 109.46641 * 300.00475 * 13 12 11 33 32 H 1.08005 * 119.93680 * 359.97438 * 15 14 13 34 33 H 1.08002 * 120.06104 * 179.97438 * 16 15 14 35 34 H 0.96692 * 114.00189 * 180.02562 * 19 18 17 36 35 H 0.96708 * 113.99780 * 179.97438 * 20 18 17 37 36 H 1.07997 * 120.06280 * 179.74775 * 21 17 16 38 37 H 1.08011 * 119.93633 * 180.23315 * 22 21 17 39 38 H 1.08002 * 119.96499 * 179.71975 * 23 11 10 40 39 H 1.08004 * 120.04001 * 180.27448 * 24 23 11 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 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 7 1.0207 -2.4187 0.0017 6 6 1.4699 -3.6893 0.0029 7 8 2.6654 -3.9116 0.0035 8 6 0.5113 -4.8106 0.0046 9 6 0.9757 -6.1292 0.0053 10 6 0.0789 -7.1728 0.0063 11 6 -1.2896 -6.9169 0.0062 12 7 -2.1932 -7.9736 0.0067 13 6 -3.6335 -7.7059 0.0059 14 6 -4.3870 -9.0110 0.0061 15 6 -4.7322 -9.6075 1.2060 16 6 -5.4225 -10.8021 1.2120 17 6 -5.7717 -11.4083 0.0065 18 8 -6.9128 -13.3821 1.2365 19 8 -6.9117 -13.3830 -1.2230 20 6 -5.4164 -10.8060 -1.1993 21 6 -4.7303 -9.6089 -1.1935 22 6 -1.7552 -5.6049 -0.0004 23 6 -0.8635 -4.5568 0.0047 24 1 2.5994 -1.3625 0.8906 25 1 2.5994 -1.3634 -0.8894 26 1 0.0671 -2.2414 0.0023 27 1 2.0370 -6.3285 0.0050 28 1 0.4369 -8.1918 0.0073 29 1 -1.8699 -8.8882 0.0068 30 1 -3.8965 -7.1351 -0.8846 31 1 -3.8971 -7.1336 0.8953 32 1 -4.4607 -9.1370 2.1395 33 1 -5.6911 -11.2670 2.1491 34 1 -7.3932 -14.2152 1.1356 35 1 -7.3922 -14.2161 -1.1219 36 1 -5.6809 -11.2735 -2.1362 37 1 -4.4577 -9.1394 -2.1273 38 1 -2.8173 -5.4094 -0.0051 39 1 -1.2252 -3.5391 0.0041 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 REAL300018251242.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:38:52 Heat of formation + Delta-G solvation = 3.529857 kcal Electronic energy + Delta-G solvation = -25693.909999 eV Core-core repulsion = 21415.926448 eV Total energy + Delta-G solvation = -4277.983551 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 316.129 amu Computer time = 3.77 seconds Orbital eigenvalues (eV) -40.78682 -39.89451 -38.54177 -37.09514 -35.95948 -33.69310 -32.64473 -32.49102 -32.35921 -32.28431 -31.82512 -31.01475 -29.47883 -26.94101 -25.75721 -23.92724 -23.15801 -22.64102 -21.63344 -19.85678 -18.66102 -17.99844 -17.32637 -16.68690 -16.66314 -16.01932 -15.93535 -15.27833 -14.93261 -14.91365 -14.78224 -14.69889 -14.48131 -14.25302 -14.20543 -13.91907 -13.76662 -13.47827 -13.45462 -13.07443 -12.86497 -12.65750 -12.38716 -12.30861 -12.05873 -11.30400 -11.03225 -10.59666 -10.48716 -10.41317 -10.33911 -10.26415 -9.42749 -9.33537 -9.06983 -8.30813 -7.85733 -7.72394 -7.68824 -7.30239 -5.68556 -2.46422 -0.29831 -0.05476 1.10572 1.37950 2.19115 3.02553 3.22439 3.34326 3.53698 3.54654 3.78541 3.89117 3.95019 4.11624 4.47041 4.62572 4.68341 4.76446 4.77326 4.81849 4.92895 5.04203 5.22335 5.29876 5.33607 5.35904 5.35945 5.40137 5.53144 5.94666 6.02793 6.23258 6.34284 6.54590 6.56188 6.68751 6.77941 6.95143 7.09346 7.17885 7.22153 7.27548 8.32406 8.87620 10.33148 10.70374 Molecular weight = 316.13amu Principal moments of inertia in cm(-1) A = 0.031192 B = 0.001930 C = 0.001875 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 897.462035 B =14505.373525 C =14931.187805 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.693 6.693 2 C 0.490 3.510 3 O -0.688 6.688 4 C 0.050 3.950 5 N -0.696 5.696 6 C 0.547 3.453 7 O -0.564 6.564 8 C -0.179 4.179 9 C -0.014 4.014 10 C -0.202 4.202 11 C 0.229 3.771 12 N -0.744 5.744 13 C 0.164 3.836 14 C -0.096 4.096 15 C -0.055 4.055 16 C -0.109 4.109 17 C 0.326 3.674 18 O -0.672 6.672 19 O -0.672 6.672 20 C -0.109 4.109 21 C -0.056 4.056 22 C -0.204 4.204 23 C -0.035 4.035 24 H 0.067 0.933 25 H 0.067 0.933 26 H 0.406 0.594 27 H 0.135 0.865 28 H 0.124 0.876 29 H 0.402 0.598 30 H 0.083 0.917 31 H 0.083 0.917 32 H 0.170 0.830 33 H 0.175 0.825 34 H 0.334 0.666 35 H 0.334 0.666 36 H 0.175 0.825 37 H 0.170 0.830 38 H 0.126 0.874 39 H 0.132 0.868 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.151 -26.333 0.016 29.895 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 -0.610 6.610 2 C 0.325 3.675 3 O -0.603 6.603 4 C -0.076 4.076 5 N -0.349 5.349 6 C 0.334 3.666 7 O -0.445 6.445 8 C -0.184 4.184 9 C -0.034 4.034 10 C -0.225 4.225 11 C 0.126 3.874 12 N -0.375 5.375 13 C 0.040 3.960 14 C -0.096 4.096 15 C -0.074 4.074 16 C -0.127 4.127 17 C 0.316 3.684 18 O -0.501 6.501 19 O -0.501 6.501 20 C -0.127 4.127 21 C -0.074 4.074 22 C -0.226 4.226 23 C -0.055 4.055 24 H 0.085 0.915 25 H 0.085 0.915 26 H 0.245 0.755 27 H 0.153 0.847 28 H 0.142 0.858 29 H 0.237 0.763 30 H 0.101 0.899 31 H 0.101 0.899 32 H 0.187 0.813 33 H 0.192 0.808 34 H 0.170 0.830 35 H 0.170 0.830 36 H 0.192 0.808 37 H 0.187 0.813 38 H 0.144 0.856 39 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges -12.969 -24.667 0.015 27.869 hybrid contribution -1.355 -2.681 0.002 3.004 sum -14.324 -27.349 0.017 30.873 Atomic orbital electron populations 1.90589 1.17761 1.89952 1.62650 1.18267 0.86502 0.86142 0.76554 1.90681 1.74029 1.33423 1.62145 1.22610 0.93610 0.89992 1.01371 1.45863 1.11958 1.04788 1.72269 1.18252 0.88069 0.83147 0.77118 1.90705 1.16415 1.85159 1.52235 1.19889 0.93390 0.94028 1.11045 1.20995 1.00115 0.90548 0.91725 1.20477 0.90749 0.99384 1.11866 1.17852 0.89094 0.87724 0.92749 1.44412 1.02984 1.06981 1.83137 1.20234 0.80145 0.91746 1.03891 1.20452 0.98623 0.97679 0.92872 1.21269 0.95382 0.90773 0.99934 1.21711 0.98030 0.93681 0.99238 1.28713 0.89179 0.57229 0.93308 1.93480 1.80779 1.42303 1.33559 1.93483 1.80780 1.42303 1.33553 1.21712 0.98021 0.93690 0.99232 1.21266 0.95467 0.90692 0.99938 1.20522 0.99807 0.90528 1.11765 1.21257 0.91995 0.99421 0.92812 0.91518 0.91511 0.75523 0.84746 0.85811 0.76299 0.89915 0.89903 0.81318 0.80796 0.83045 0.83043 0.80796 0.81318 0.85626 0.84974 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 57. 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 -0.69 -23.01 16.56 -20.23 -0.34 -23.35 16 2 C 0.49 15.72 8.13 36.01 0.29 16.01 16 3 O -0.69 -24.43 18.00 -20.23 -0.36 -24.79 16 4 C 0.05 1.32 6.23 -5.19 -0.03 1.29 16 5 N -0.70 -15.61 5.48 -62.54 -0.34 -15.95 16 6 C 0.55 11.21 7.76 -12.48 -0.10 11.11 16 7 O -0.56 -13.09 16.34 5.28 0.09 -13.01 16 8 C -0.18 -2.80 5.88 -104.95 -0.62 -3.42 16 9 C -0.01 -0.19 9.58 -39.23 -0.38 -0.56 16 10 C -0.20 -1.96 9.87 -39.45 -0.39 -2.35 16 11 C 0.23 1.90 6.65 -83.86 -0.56 1.34 16 12 N -0.74 -3.26 5.70 -59.82 -0.34 -3.60 16 13 C 0.16 0.37 5.01 -5.20 -0.03 0.34 16 14 C -0.10 -0.13 5.25 -104.53 -0.55 -0.68 16 15 C -0.06 -0.08 9.68 -39.63 -0.38 -0.46 16 16 C -0.11 -0.41 9.75 -39.25 -0.38 -0.80 16 17 C 0.33 2.13 9.80 -38.72 -0.38 1.75 16 18 O -0.67 -9.19 17.25 -57.73 -1.00 -10.19 16 19 O -0.67 -9.19 17.25 -57.73 -1.00 -10.18 16 20 C -0.11 -0.41 9.75 -39.25 -0.38 -0.80 16 21 C -0.06 -0.08 9.68 -39.63 -0.38 -0.46 16 22 C -0.20 -1.97 9.28 -39.45 -0.37 -2.33 16 23 C -0.04 -0.46 9.53 -39.23 -0.37 -0.84 16 24 H 0.07 1.71 8.14 -51.93 -0.42 1.29 16 25 H 0.07 1.71 8.14 -51.93 -0.42 1.29 16 26 H 0.41 8.76 5.45 -40.82 -0.22 8.54 16 27 H 0.13 1.80 7.64 -52.49 -0.40 1.40 16 28 H 0.12 0.89 8.06 -52.48 -0.42 0.47 16 29 H 0.40 1.26 8.47 -40.82 -0.35 0.92 16 30 H 0.08 0.16 7.86 -51.93 -0.41 -0.25 16 31 H 0.08 0.16 7.88 -51.93 -0.41 -0.25 16 32 H 0.17 -0.10 8.06 -52.48 -0.42 -0.52 16 33 H 0.17 0.69 7.77 -52.49 -0.41 0.28 16 34 H 0.33 3.69 8.90 45.56 0.41 4.10 16 35 H 0.33 3.69 8.90 45.56 0.41 4.10 16 36 H 0.17 0.69 7.77 -52.49 -0.41 0.28 16 37 H 0.17 -0.10 8.06 -52.48 -0.42 -0.52 16 38 H 0.13 0.89 6.70 -52.49 -0.35 0.54 16 39 H 0.13 1.76 6.39 -52.48 -0.34 1.42 16 LS Contribution 352.61 15.07 5.31 5.31 Total: -1.00 -45.93 352.61 -7.57 -53.50 By element: Atomic # 1 Polarization: 27.69 SS G_CDS: -4.59 Total: 23.10 kcal Atomic # 6 Polarization: 24.17 SS G_CDS: -5.00 Total: 19.16 kcal Atomic # 7 Polarization: -18.87 SS G_CDS: -0.68 Total: -19.56 kcal Atomic # 8 Polarization: -78.91 SS G_CDS: -2.60 Total: -81.52 kcal Total LS contribution 5.31 Total: 5.31 kcal Total: -45.93 -7.57 -53.50 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. REAL300018251242.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 57.031 kcal (2) G-P(sol) polarization free energy of solvation -45.930 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 11.100 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.570 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.501 kcal (6) G-S(sol) free energy of system = (1) + (5) 3.530 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.77 seconds