Wall clock time and date at job start Mon Jan 13 2020 22:03:45 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 1.22601 * 1 3 3 O 1.22594 * 119.99787 * 2 1 4 4 C 1.40891 * 119.99997 * 179.97438 * 2 1 3 5 5 C 1.35945 * 119.99848 * 0.27999 * 4 2 1 6 6 C 1.41492 * 119.99574 * 179.72465 * 5 4 2 7 7 C 1.36629 * 125.69520 * 179.72009 * 6 5 4 8 8 C 1.41582 * 106.59057 * 179.85101 * 7 6 5 9 9 C 1.47513 * 126.75005 * 180.14882 * 8 7 6 10 10 O 1.21591 * 120.00339 * 140.04777 * 9 8 7 11 11 N 1.34785 * 119.99808 * 320.04791 * 9 8 7 12 12 C 1.47608 * 118.64094 * 3.77388 * 11 9 8 13 13 C 1.53954 * 112.14043 * 222.13527 * 12 11 9 14 14 C 1.50882 * 110.09742 * 40.55905 * 13 12 11 15 15 C 1.52566 * 109.35600 * 268.11908 * 14 13 12 16 Xx 1.57003 * 108.50902 * 206.27019 * 15 14 13 17 16 O 1.42002 * 119.99893 * 149.99596 * 16 15 14 18 17 O 1.41999 * 119.99904 * 330.00327 * 16 15 14 19 18 C 1.47090 * 114.32923 * 85.01881 * 15 14 13 20 19 C 1.44572 * 118.64208 * 183.51080 * 11 9 8 21 20 C 1.37922 * 106.50095 * 0.39877 * 8 7 6 22 21 O 1.33561 * 108.42184 * 359.75142 * 21 8 7 23 22 H 1.07998 * 119.99830 * 180.02562 * 4 2 1 24 23 H 1.07997 * 119.99738 * 359.72164 * 5 4 2 25 24 H 1.08007 * 126.70283 * 359.97005 * 7 6 5 26 25 H 1.08994 * 108.94795 * 342.81657 * 12 11 9 27 26 H 1.08995 * 108.94718 * 101.54109 * 12 11 9 28 27 H 1.08993 * 109.36601 * 160.75292 * 13 12 11 29 28 H 1.09000 * 109.36057 * 280.37508 * 13 12 11 30 29 H 1.09003 * 109.48650 * 28.07936 * 14 13 12 31 30 H 1.08993 * 109.48790 * 148.15142 * 14 13 12 32 31 H 1.08998 * 108.51343 * 323.91916 * 15 14 13 33 32 H 0.96699 * 113.99885 * 179.97438 * 17 16 15 34 33 H 0.96708 * 113.99330 * 179.97438 * 18 16 15 35 34 H 1.09011 * 109.32964 * 57.45441 * 19 15 14 36 35 H 1.08997 * 109.32905 * 177.10090 * 19 15 14 37 36 H 1.09004 * 109.44837 * 209.31753 * 20 11 9 38 37 H 1.09006 * 109.45204 * 329.23667 * 20 11 9 39 38 H 1.07998 * 125.79078 * 179.78952 * 21 8 7 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 1.2260 0.0000 0.0000 3 8 1.8389 1.0617 0.0000 4 6 1.9305 -1.2202 0.0005 5 6 1.2507 -2.3974 -0.0047 6 6 1.9582 -3.6228 -0.0100 7 6 1.3960 -4.8680 -0.0101 8 6 2.4662 -5.7948 -0.0199 9 6 2.3597 -7.2661 -0.0267 10 8 3.1176 -7.9274 -0.7099 11 7 1.4221 -7.8773 0.7243 12 6 0.4638 -7.0436 1.4763 13 6 0.2189 -7.5804 2.8982 14 6 1.5168 -8.0545 3.5042 15 6 1.6988 -9.5405 3.2107 16 8 2.4413 -11.5240 4.7025 17 8 3.5858 -9.3644 4.9769 18 6 2.3091 -9.8298 1.9040 19 6 1.3931 -9.3224 0.7556 20 6 3.6281 -5.0516 -0.0160 21 8 3.3008 -3.7567 -0.0102 22 1 3.0104 -1.2201 0.0010 23 1 0.1707 -2.3974 -0.0047 24 1 0.3411 -5.1000 -0.0057 25 1 0.8548 -6.0284 1.5437 26 1 -0.4844 -7.0225 0.9391 27 1 -0.2003 -6.7870 3.5168 28 1 -0.4845 -8.4119 2.8544 29 1 2.3459 -7.4942 3.0720 30 1 1.4937 -7.8968 4.5824 31 1 0.7222 -10.0230 3.2485 32 1 3.0431 -11.8166 5.4005 33 1 4.0930 -9.8343 5.6530 34 1 3.2775 -9.3335 1.8402 35 1 2.4478 -10.9060 1.8010 36 1 0.3715 -9.6612 0.9284 37 1 1.7483 -9.7133 -0.1979 38 1 4.6322 -5.4492 -0.0181 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850730.mol2 39 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 22:03:45 Heat of formation + Delta-G solvation = -48.463474 kcal Electronic energy + Delta-G solvation = -25730.922418 eV Core-core repulsion = 21582.106407 eV Total energy + Delta-G solvation = -4148.816011 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.133 amu Computer time = 1.69 seconds Orbital eigenvalues (eV) -42.76744 -40.93217 -38.25178 -37.46540 -34.86713 -33.96560 -33.52285 -32.74600 -32.21338 -31.63084 -31.06424 -28.76358 -27.70273 -26.42187 -23.96942 -23.50368 -21.97046 -21.40682 -20.99138 -18.88217 -18.01811 -17.30298 -17.13282 -16.70400 -16.51192 -15.93838 -15.44766 -15.22040 -14.94848 -14.74426 -14.30792 -14.24837 -13.99085 -13.73086 -13.63159 -13.45816 -13.14705 -13.14226 -12.81222 -12.65768 -12.50510 -12.28119 -12.09824 -11.84622 -11.79950 -11.22978 -10.54709 -10.21184 -9.80433 -9.73793 -9.70851 -9.53269 -8.67916 -7.82638 -7.65496 -7.58211 -7.49388 -5.10401 -1.50228 1.02927 1.44197 2.14876 2.67079 2.92035 3.16933 3.18989 3.42784 3.57096 3.73068 3.91506 4.01122 4.09647 4.31242 4.40155 4.61645 4.71851 4.73943 4.85804 4.91718 5.02148 5.11800 5.14965 5.23117 5.34878 5.37991 5.52956 5.78987 5.85645 5.89786 5.98228 6.21053 6.48415 6.60691 6.85752 7.18952 7.25907 7.59197 7.73601 7.91128 10.29873 10.65919 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.021677 B = 0.003584 C = 0.003441 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1291.384954 B = 7811.431765 C = 8134.263671 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.689 6.689 2 C 0.495 3.505 3 O -0.690 6.690 4 C -0.125 4.125 5 C -0.119 4.119 6 C 0.067 3.933 7 C -0.200 4.200 8 C -0.240 4.240 9 C 0.598 3.402 10 O -0.525 6.525 11 N -0.616 5.616 12 C 0.081 3.919 13 C -0.123 4.123 14 C -0.167 4.167 15 C 0.402 3.598 16 O -0.751 6.751 17 O -0.729 6.729 18 C -0.212 4.212 19 C 0.151 3.849 20 C 0.029 3.971 21 O -0.157 6.157 22 H 0.106 0.894 23 H 0.157 0.843 24 H 0.160 0.840 25 H 0.119 0.881 26 H 0.085 0.915 27 H 0.118 0.882 28 H 0.081 0.919 29 H 0.106 0.894 30 H 0.130 0.870 31 H 0.135 0.865 32 H 0.322 0.678 33 H 0.323 0.677 34 H 0.114 0.886 35 H 0.127 0.873 36 H 0.097 0.903 37 H 0.129 0.871 38 H 0.212 0.788 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.502 -23.699 2.223 23.934 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 -0.607 6.607 2 C 0.334 3.666 3 O -0.607 6.607 4 C -0.146 4.146 5 C -0.138 4.138 6 C 0.017 3.983 7 C -0.219 4.219 8 C -0.244 4.244 9 C 0.388 3.612 10 O -0.402 6.402 11 N -0.350 5.350 12 C -0.040 4.040 13 C -0.161 4.161 14 C -0.203 4.203 15 C 0.378 3.622 16 O -0.581 6.581 17 O -0.559 6.559 18 C -0.250 4.250 19 C 0.026 3.974 20 C -0.042 4.042 21 O -0.050 6.050 22 H 0.124 0.876 23 H 0.174 0.826 24 H 0.178 0.822 25 H 0.137 0.863 26 H 0.103 0.897 27 H 0.136 0.864 28 H 0.099 0.901 29 H 0.125 0.875 30 H 0.148 0.852 31 H 0.153 0.847 32 H 0.155 0.845 33 H 0.156 0.844 34 H 0.133 0.867 35 H 0.145 0.855 36 H 0.115 0.885 37 H 0.147 0.853 38 H 0.229 0.771 Dipole moment (debyes) X Y Z Total from point charges -3.030 -22.809 0.728 23.021 hybrid contribution 1.330 -1.325 1.476 2.388 sum -1.700 -24.134 2.204 24.294 Atomic orbital electron populations 1.90800 1.17485 1.91115 1.61302 1.15596 0.86603 0.86197 0.78238 1.90825 1.73880 1.35093 1.60952 1.24795 1.00711 0.98016 0.91060 1.20748 0.99708 0.87641 1.05677 1.20029 0.79100 0.96064 1.03069 1.21849 0.99493 0.90320 1.10201 1.20177 0.94673 0.93092 1.16455 1.17595 0.79035 0.86495 0.78052 1.90820 1.42118 1.66410 1.40809 1.47768 1.33563 1.05696 1.47933 1.22770 0.93673 0.97009 0.90551 1.21787 0.94325 1.03331 0.96681 1.22228 1.00766 0.90717 1.06639 1.30508 0.77590 0.89086 0.64973 1.93453 1.59768 1.45937 1.58983 1.93479 1.63971 1.38738 1.59704 1.22806 1.04644 1.07493 0.90087 1.21437 0.99015 0.80657 0.96250 1.24618 0.99266 0.79682 1.00668 1.84083 1.24815 1.26779 1.69357 0.87631 0.82553 0.82247 0.86349 0.89694 0.86359 0.90093 0.87549 0.85210 0.84705 0.84512 0.84390 0.86738 0.85526 0.88471 0.85274 0.77112 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -23.43 17.00 -20.80 -0.35 -23.78 16 2 C 0.50 15.85 7.79 31.74 0.25 16.10 16 3 O -0.69 -24.54 17.99 -20.79 -0.37 -24.91 16 4 C -0.13 -3.10 9.49 -39.40 -0.37 -3.47 16 5 C -0.12 -2.38 9.37 -39.17 -0.37 -2.75 16 6 C 0.07 1.06 6.77 -38.92 -0.26 0.79 16 7 C -0.20 -2.39 8.26 -38.89 -0.32 -2.71 16 8 C -0.24 -2.75 5.31 -104.96 -0.56 -3.31 16 9 C 0.60 6.07 7.53 -12.48 -0.09 5.98 16 10 O -0.53 -6.83 16.50 5.29 0.09 -6.75 16 11 N -0.62 -3.69 2.23 -173.41 -0.39 -4.08 16 12 C 0.08 0.33 4.92 -2.94 -0.01 0.32 16 13 C -0.12 -0.28 5.71 -27.30 -0.16 -0.44 16 14 C -0.17 -0.93 4.61 -28.02 -0.13 -1.06 16 15 C 0.40 2.64 4.83 -29.79 -0.14 2.50 16 16 O -0.75 -12.81 17.78 -57.73 -1.03 -13.83 16 17 O -0.73 -12.41 16.84 -57.73 -0.97 -13.38 16 18 C -0.21 -1.19 5.75 -28.29 -0.16 -1.36 16 19 C 0.15 0.57 5.46 -3.79 -0.02 0.54 16 20 C 0.03 0.36 12.11 30.62 0.37 0.73 16 21 O -0.16 -2.42 10.10 5.92 0.06 -2.36 16 22 H 0.11 2.43 7.70 -52.49 -0.40 2.02 16 23 H 0.16 3.11 7.45 -52.49 -0.39 2.71 16 24 H 0.16 1.45 6.92 -52.48 -0.36 1.09 16 25 H 0.12 0.72 4.41 -51.93 -0.23 0.49 16 26 H 0.08 0.21 8.10 -51.93 -0.42 -0.21 16 27 H 0.12 0.18 8.14 -51.93 -0.42 -0.25 16 28 H 0.08 -0.01 7.31 -51.93 -0.38 -0.39 16 29 H 0.11 0.79 7.48 -51.93 -0.39 0.40 16 30 H 0.13 0.89 7.91 -51.93 -0.41 0.48 16 31 H 0.14 0.40 7.36 -51.93 -0.38 0.02 16 32 H 0.32 4.98 8.90 45.56 0.41 5.39 16 33 H 0.32 5.02 8.90 45.56 0.41 5.42 16 34 H 0.11 0.94 8.14 -51.92 -0.42 0.52 16 35 H 0.13 0.68 8.14 -51.93 -0.42 0.25 16 36 H 0.10 0.02 8.07 -51.93 -0.42 -0.40 16 37 H 0.13 0.58 7.25 -51.93 -0.38 0.20 16 38 H 0.21 1.91 8.06 -52.49 -0.42 1.49 16 LS Contribution 326.60 15.07 4.92 4.92 Total: -1.00 -47.99 326.60 -5.07 -53.07 By element: Atomic # 1 Polarization: 24.29 SS G_CDS: -5.04 Total: 19.24 kcal Atomic # 6 Polarization: 13.84 SS G_CDS: -1.99 Total: 11.86 kcal Atomic # 7 Polarization: -3.69 SS G_CDS: -0.39 Total: -4.08 kcal Atomic # 8 Polarization: -82.43 SS G_CDS: -2.58 Total: -85.01 kcal Total LS contribution 4.92 Total: 4.92 kcal Total: -47.99 -5.07 -53.07 kcal The number of atoms in the molecule is 38 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. REAL300009850730.mol2 39 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 4.603 kcal (2) G-P(sol) polarization free energy of solvation -47.993 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -43.390 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.074 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.067 kcal (6) G-S(sol) free energy of system = (1) + (5) -48.463 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.69 seconds