Wall clock time and date at job start Mon Jan 13 2020 21:48:47 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 1.21918 * 1 3 3 O 1.21925 * 119.99709 * 2 1 4 4 C 1.50698 * 120.00141 * 180.02562 * 2 1 3 5 5 C 1.50703 * 110.27514 * 119.29304 * 4 2 1 6 6 O 1.21288 * 119.99796 * 95.70134 * 5 4 2 7 7 N 1.34771 * 120.00317 * 275.70022 * 5 4 2 8 8 C 1.39674 * 120.00251 * 184.55435 * 7 5 4 9 9 C 1.37837 * 119.65237 * 145.03209 * 8 7 5 10 10 C 1.40285 * 119.56536 * 180.18626 * 9 8 7 11 11 C 1.40770 * 120.96408 * 179.83567 * 10 9 8 12 12 C 1.35727 * 119.99668 * 179.74403 * 11 10 9 13 13 C 1.40464 * 120.83983 * 359.97438 * 12 11 10 14 Xx 1.57000 * 119.71973 * 180.02562 * 13 12 11 15 14 O 1.41999 * 120.00283 * 179.97438 * 14 13 12 16 15 O 1.42002 * 119.99413 * 359.97438 * 14 13 12 17 16 C 1.38433 * 120.56553 * 359.97438 * 13 12 11 18 17 C 1.40175 * 119.50412 * 0.02562 * 17 13 12 19 18 C 1.40761 * 121.00259 * 180.02562 * 18 17 13 20 19 C 1.35865 * 119.90760 * 179.97438 * 19 18 17 21 20 C 1.54943 * 110.30683 * 241.38638 * 4 2 1 22 21 C 1.55569 * 100.82526 * 155.40696 * 21 4 2 23 22 C 1.54385 * 102.27408 * 325.88238 * 22 21 4 24 23 O 1.43239 * 107.58934 * 21.35782 * 23 22 21 25 24 H 0.97003 * 119.99944 * 4.55091 * 7 5 4 26 25 H 1.08003 * 120.21848 * 359.74295 * 9 8 7 27 26 H 1.08002 * 119.99867 * 359.71170 * 11 10 9 28 27 H 1.07997 * 119.57685 * 179.97438 * 12 11 10 29 28 H 0.96699 * 113.99760 * 180.02562 * 15 14 13 30 29 H 0.96711 * 113.99555 * 180.02562 * 16 14 13 31 30 H 1.08001 * 120.24910 * 179.97438 * 17 13 12 32 31 H 1.08001 * 120.04523 * 359.95673 * 19 18 17 33 32 H 1.07998 * 119.55786 * 179.97438 * 20 19 18 34 33 H 1.09003 * 111.12424 * 273.37376 * 21 4 2 35 34 H 1.08999 * 111.12958 * 37.54313 * 21 4 2 36 35 H 1.08999 * 110.84092 * 207.68588 * 22 21 4 37 36 H 1.08998 * 111.01348 * 84.15304 * 22 21 4 38 37 H 1.09001 * 109.83149 * 261.84239 * 23 22 21 39 38 H 1.08998 * 109.90812 * 140.91173 * 23 22 21 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 2.8328 -1.4109 -1.2335 6 8 4.0020 -1.0916 -1.1865 7 7 2.3030 -1.8604 -2.3883 8 6 3.1204 -2.0489 -3.5051 9 6 2.8619 -3.0892 -4.3716 10 6 3.6864 -3.2791 -5.4906 11 6 3.4514 -4.3340 -6.3927 12 6 4.2584 -4.4964 -7.4718 13 6 5.3326 -3.6221 -7.7058 14 8 7.3364 -2.9536 -9.2054 15 8 5.9907 -4.9065 -9.8570 16 6 5.5895 -2.5745 -6.8381 17 6 4.7681 -2.3890 -5.7175 18 6 5.0002 -1.3340 -4.8150 19 6 4.1897 -1.1746 -3.7363 20 6 2.8442 -1.4233 1.2750 21 6 2.9767 -2.9686 1.3961 22 6 1.6104 -3.4575 0.8692 23 8 1.0567 -2.4097 0.0646 24 1 1.3539 -2.0532 -2.4439 25 1 2.0344 -3.7580 -4.1864 26 1 2.6293 -5.0142 -6.2257 27 1 4.0722 -5.3082 -8.1593 28 1 7.8422 -3.1635 -10.0024 29 1 6.6077 -4.9563 -10.6001 30 1 6.4171 -1.9056 -7.0227 31 1 5.8216 -0.6524 -4.9798 32 1 4.3732 -0.3635 -3.0473 33 1 3.8174 -0.9540 1.1308 34 1 2.3322 -1.0038 2.1410 35 1 3.1204 -3.2653 2.4351 36 1 3.7889 -3.3414 0.7721 37 1 0.9460 -3.6711 1.7065 38 1 1.7449 -4.3552 0.2658 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 REAL300009850689.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 21:48:47 Heat of formation + Delta-G solvation = -42.549214 kcal Electronic energy + Delta-G solvation = -28026.530277 eV Core-core repulsion = 23648.829925 eV Total energy + Delta-G solvation = -4377.700352 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.117 amu Computer time = 4.36 seconds Orbital eigenvalues (eV) -41.26346 -40.32025 -38.49488 -36.77956 -36.72373 -34.52119 -33.07549 -32.65416 -31.99590 -31.52173 -31.43446 -30.51764 -29.64788 -28.51732 -24.29593 -23.99560 -22.74263 -22.56157 -21.38516 -20.79089 -18.83049 -18.17328 -17.54130 -17.11316 -16.52974 -15.84471 -15.71866 -15.26085 -15.09557 -14.78152 -14.53154 -14.45480 -14.17551 -14.11940 -13.94778 -13.82346 -13.50980 -13.22392 -12.98105 -12.87348 -12.73018 -12.58584 -12.12007 -11.55649 -11.47769 -11.29739 -11.17356 -10.82066 -10.74720 -10.25738 -10.11065 -10.06689 -10.06284 -9.15773 -8.95371 -8.85893 -8.18376 -7.98851 -7.87058 -7.39576 -5.31245 -2.01302 -0.24728 0.21511 1.35950 2.16232 2.82958 3.05018 3.50013 3.78189 3.93746 4.12019 4.13902 4.20610 4.49036 4.59577 4.83648 4.85788 4.90559 5.03722 5.10200 5.13048 5.17305 5.24010 5.38479 5.45190 5.49896 5.65787 5.77008 5.79601 5.88190 5.93880 5.97274 6.02685 6.09548 6.18696 6.23883 6.39956 6.47096 6.68699 7.21351 7.47607 7.52535 7.65478 8.27876 10.08581 10.52306 Molecular weight = 317.12amu Principal moments of inertia in cm(-1) A = 0.024250 B = 0.003109 C = 0.003006 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1154.380280 B = 9002.792502 C = 9313.639107 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.657 6.657 2 C 0.512 3.488 3 O -0.668 6.668 4 C 0.024 3.976 5 C 0.535 3.465 6 O -0.515 6.515 7 N -0.669 5.669 8 C 0.200 3.800 9 C -0.153 4.153 10 C -0.027 4.027 11 C -0.057 4.057 12 C -0.114 4.114 13 C 0.316 3.684 14 O -0.685 6.685 15 O -0.686 6.686 16 C -0.076 4.076 17 C -0.042 4.042 18 C -0.077 4.077 19 C -0.097 4.097 20 C -0.113 4.113 21 C -0.159 4.159 22 C 0.042 3.958 23 O -0.345 6.345 24 H 0.424 0.576 25 H 0.145 0.855 26 H 0.170 0.830 27 H 0.170 0.830 28 H 0.330 0.670 29 H 0.329 0.671 30 H 0.176 0.824 31 H 0.146 0.854 32 H 0.158 0.842 33 H 0.097 0.903 34 H 0.084 0.916 35 H 0.081 0.919 36 H 0.071 0.929 37 H 0.069 0.931 38 H 0.061 0.939 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.401 -11.723 -6.194 13.970 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 -0.570 6.570 2 C 0.343 3.657 3 O -0.583 6.583 4 C -0.021 4.021 5 C 0.324 3.676 6 O -0.390 6.390 7 N -0.313 5.313 8 C 0.103 3.897 9 C -0.175 4.175 10 C -0.028 4.028 11 C -0.074 4.074 12 C -0.132 4.132 13 C 0.307 3.693 14 O -0.515 6.515 15 O -0.515 6.515 16 C -0.094 4.094 17 C -0.043 4.043 18 C -0.096 4.096 19 C -0.116 4.116 20 C -0.151 4.151 21 C -0.197 4.197 22 C -0.035 4.035 23 O -0.263 6.263 24 H 0.262 0.738 25 H 0.163 0.837 26 H 0.187 0.813 27 H 0.188 0.812 28 H 0.164 0.836 29 H 0.163 0.837 30 H 0.193 0.807 31 H 0.163 0.837 32 H 0.176 0.824 33 H 0.116 0.884 34 H 0.103 0.897 35 H 0.100 0.900 36 H 0.090 0.910 37 H 0.088 0.912 38 H 0.079 0.921 Dipole moment (debyes) X Y Z Total from point charges 3.883 -10.905 -4.915 12.576 hybrid contribution 1.351 -0.840 -1.845 2.436 sum 5.234 -11.745 -6.759 14.526 Atomic orbital electron populations 1.90707 1.16666 1.88897 1.60702 1.17632 0.86341 0.83952 0.77790 1.90763 1.73921 1.31348 1.62261 1.24514 0.91244 0.94910 0.91474 1.21365 0.87826 0.73890 0.84525 1.90593 1.16976 1.46343 1.85054 1.43778 1.12741 1.65578 1.09219 1.18084 0.91976 0.92506 0.87183 1.20854 1.02562 0.98321 0.95736 1.18032 0.94632 0.94733 0.95420 1.20972 0.98285 0.97923 0.90253 1.21030 0.91527 1.01626 0.99006 1.28240 0.80377 0.97812 0.62887 1.93506 1.55498 1.57435 1.45034 1.93512 1.53041 1.58338 1.46634 1.21736 1.01275 0.96786 0.89581 1.17620 0.94985 0.98374 0.93306 1.20925 0.99872 0.96110 0.92644 1.21406 0.93944 0.99238 0.97028 1.22934 1.01165 0.94772 0.96211 1.23231 0.97660 0.96598 1.02181 1.23198 0.94156 0.91133 0.95024 1.88554 1.41611 1.25617 1.70550 0.73812 0.83710 0.81305 0.81234 0.83584 0.83666 0.80695 0.83666 0.82410 0.88447 0.89707 0.90019 0.90988 0.91248 0.92099 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 56. 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 -0.66 -21.68 17.45 -26.47 -0.46 -22.14 16 2 C 0.51 15.41 6.80 36.00 0.24 15.66 16 3 O -0.67 -22.09 17.83 -20.23 -0.36 -22.45 16 4 C 0.02 0.55 1.00 -91.90 -0.09 0.46 16 5 C 0.53 11.07 6.27 -10.99 -0.07 11.00 16 6 O -0.52 -11.07 13.20 5.55 0.07 -10.99 16 7 N -0.67 -11.17 5.21 -9.88 -0.05 -11.22 16 8 C 0.20 2.75 6.28 -83.75 -0.53 2.22 16 9 C -0.15 -1.55 9.69 -38.96 -0.38 -1.92 16 10 C -0.03 -0.25 5.74 -106.77 -0.61 -0.87 16 11 C -0.06 -0.39 9.73 -39.52 -0.38 -0.77 16 12 C -0.11 -0.99 9.65 -39.64 -0.38 -1.37 16 13 C 0.32 3.69 9.78 -38.67 -0.38 3.32 16 14 O -0.69 -12.13 17.19 -57.73 -0.99 -13.12 16 15 O -0.69 -11.92 17.20 -57.73 -0.99 -12.91 16 16 C -0.08 -0.78 9.49 -38.78 -0.37 -1.14 16 17 C -0.04 -0.42 5.74 -106.81 -0.61 -1.03 16 18 C -0.08 -0.82 9.74 -39.48 -0.38 -1.21 16 19 C -0.10 -1.34 8.59 -39.75 -0.34 -1.68 16 20 C -0.11 -2.25 5.89 -24.34 -0.14 -2.39 16 21 C -0.16 -2.40 6.80 -24.64 -0.17 -2.57 16 22 C 0.04 0.66 7.79 37.88 0.29 0.95 16 23 O -0.34 -7.20 9.80 -54.50 -0.53 -7.74 16 24 H 0.42 6.66 8.45 -40.82 -0.34 6.31 16 25 H 0.15 1.09 8.06 -52.48 -0.42 0.66 16 26 H 0.17 0.57 8.06 -52.49 -0.42 0.15 16 27 H 0.17 1.36 7.73 -52.49 -0.41 0.96 16 28 H 0.33 4.88 8.90 45.56 0.41 5.28 16 29 H 0.33 4.80 8.90 45.56 0.41 5.20 16 30 H 0.18 1.70 7.73 -52.49 -0.41 1.30 16 31 H 0.15 1.20 8.06 -52.49 -0.42 0.78 16 32 H 0.16 2.58 6.18 -52.49 -0.32 2.26 16 33 H 0.10 1.97 7.18 -51.93 -0.37 1.60 16 34 H 0.08 1.71 8.05 -51.93 -0.42 1.29 16 35 H 0.08 1.00 8.14 -51.93 -0.42 0.58 16 36 H 0.07 1.04 8.14 -51.93 -0.42 0.62 16 37 H 0.07 0.99 8.14 -51.93 -0.42 0.57 16 38 H 0.06 0.79 8.14 -51.93 -0.42 0.37 16 LS Contribution 336.73 15.07 5.07 5.07 Total: -1.00 -41.94 336.73 -6.97 -48.91 By element: Atomic # 1 Polarization: 32.35 SS G_CDS: -4.42 Total: 27.93 kcal Atomic # 6 Polarization: 22.96 SS G_CDS: -4.30 Total: 18.66 kcal Atomic # 7 Polarization: -11.17 SS G_CDS: -0.05 Total: -11.22 kcal Atomic # 8 Polarization: -86.09 SS G_CDS: -3.27 Total: -89.36 kcal Total LS contribution 5.07 Total: 5.07 kcal Total: -41.94 -6.97 -48.91 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. REAL300009850689.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 6.363 kcal (2) G-P(sol) polarization free energy of solvation -41.944 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -35.581 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.968 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.912 kcal (6) G-S(sol) free energy of system = (1) + (5) -42.549 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.37 seconds