Wall clock time and date at job start Fri Jan 17 2020 01:27:53 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= 0 * 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 1.22294 * 1 3 3 O 1.22291 * 120.00023 * 2 1 4 4 C 1.47545 * 120.00182 * 179.97438 * 2 1 3 5 5 C 1.39700 * 120.15888 * 0.29034 * 4 2 1 6 6 C 1.37939 * 119.84115 * 180.27917 * 5 4 2 7 7 C 1.50694 * 119.92516 * 179.74640 * 6 5 4 8 8 N 1.46896 * 109.47353 * 269.98142 * 7 6 5 9 9 H 1.00907 * 109.47063 * 299.99593 * 8 7 6 10 10 H 1.00900 * 109.47246 * 59.99532 * 8 7 6 11 11 C 1.46902 * 109.47245 * 179.97438 * 8 7 6 12 12 C 1.50695 * 109.47339 * 179.97438 * 11 8 7 13 13 C 1.37954 * 120.06159 * 259.72688 * 12 11 8 14 14 C 1.38395 * 120.12351 * 179.71871 * 13 12 11 15 15 C 1.38349 * 120.24117 * 0.55377 * 14 13 12 16 16 C 1.38001 * 120.12205 * 359.72533 * 15 14 13 17 17 C 1.39364 * 119.87505 * 359.97438 * 16 15 14 18 Xx 1.57011 * 120.12089 * 180.02562 * 17 16 15 19 18 O 1.41991 * 120.00095 * 179.97438 * 18 17 16 20 19 O 1.42001 * 119.99517 * 359.97438 * 18 17 16 21 20 C 1.38367 * 120.15148 * 359.72805 * 6 5 4 22 21 C 1.38401 * 120.32771 * 359.97438 * 21 6 5 23 22 C 1.37901 * 120.15493 * 0.02562 * 22 21 6 24 23 C 1.50703 * 120.07941 * 180.02562 * 23 22 21 25 24 F 1.39905 * 109.47157 * 0.02562 * 24 23 22 26 25 F 1.39900 * 109.47159 * 240.00325 * 24 23 22 27 26 F 1.39897 * 109.47274 * 120.00016 * 24 23 22 28 27 H 1.08005 * 120.08040 * 0.02752 * 5 4 2 29 28 H 1.09005 * 109.46877 * 29.98001 * 7 6 5 30 29 H 1.09005 * 109.46918 * 149.97509 * 7 6 5 31 30 H 1.08997 * 109.47020 * 300.00157 * 11 8 7 32 31 H 1.08999 * 109.46736 * 59.99842 * 11 8 7 33 32 H 1.07998 * 119.93907 * 0.02562 * 13 12 11 34 33 H 1.07998 * 119.88221 * 180.27778 * 14 13 12 35 34 H 1.07997 * 119.93963 * 179.74263 * 15 14 13 36 35 H 1.08000 * 120.06060 * 179.97438 * 16 15 14 37 36 H 0.96699 * 114.00486 * 180.02562 * 19 18 17 38 37 H 0.96700 * 113.99092 * 179.97438 * 20 18 17 39 38 H 1.08004 * 119.83159 * 179.97438 * 21 6 5 40 39 H 1.07997 * 119.92617 * 180.02562 * 22 21 6 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 1.2229 0.0000 0.0000 3 8 1.8344 1.0591 0.0000 4 6 1.9607 -1.2778 0.0006 5 6 1.2656 -2.4895 -0.0050 6 6 1.9619 -3.6803 0.0014 7 6 1.2140 -4.9885 0.0012 8 7 0.9647 -5.4103 1.3860 9 1 1.8447 -5.5261 1.8659 10 1 0.4143 -4.7083 1.8575 11 6 0.2351 -6.6853 1.3858 12 6 -0.0201 -7.1184 2.8064 13 6 0.7831 -8.0749 3.3922 14 6 0.5535 -8.4693 4.6987 15 6 -0.4888 -7.9158 5.4207 16 6 -1.3021 -6.9624 4.8428 17 6 -1.0715 -6.5569 3.5295 18 8 -1.7553 -5.0606 1.5284 19 8 -3.0637 -4.9028 3.6050 20 6 3.3456 -3.6762 0.0076 21 6 4.0409 -2.4796 0.0070 22 6 3.3580 -1.2816 0.0006 23 6 4.1169 0.0204 -0.0007 24 9 5.4914 -0.2409 0.0047 25 9 3.7778 0.7590 1.1380 26 9 3.7863 0.7518 -1.1465 27 1 0.1856 -2.4941 -0.0102 28 1 0.2633 -4.8634 -0.5173 29 1 1.8086 -5.7469 -0.5083 30 1 -0.7155 -6.5598 0.8674 31 1 0.8293 -7.4438 0.8763 32 1 1.5957 -8.5131 2.8318 33 1 1.1875 -9.2151 5.1549 34 1 -0.6661 -8.2302 6.4386 35 1 -2.1157 -6.5312 5.4072 36 1 -2.3732 -4.3894 1.2077 37 1 -3.5740 -4.2446 3.1136 38 1 3.8856 -4.6116 0.0130 39 1 5.1209 -2.4840 0.0114 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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=0 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 REAL300018682737.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:27:53 Heat of formation + Delta-G solvation = -9.273705 kcal Electronic energy + Delta-G solvation = -32008.700437 eV Core-core repulsion = 26820.478259 eV Total energy + Delta-G solvation = -5188.222178 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 342.114 amu Computer time = 1.92 seconds Orbital eigenvalues (eV) -50.13690 -47.73411 -47.37220 -42.96694 -41.36304 -40.06411 -37.83831 -35.15442 -33.82834 -33.78336 -33.21267 -33.12013 -32.86247 -31.91678 -29.35909 -27.93119 -25.62380 -24.97080 -24.63425 -23.92051 -22.44975 -21.09476 -20.36100 -19.29415 -18.75904 -18.62091 -18.40968 -18.38234 -18.07462 -17.76559 -17.02437 -16.49081 -16.40581 -16.17495 -15.78111 -15.68096 -15.64733 -15.35828 -15.08054 -14.85744 -14.77458 -14.51918 -14.36673 -14.34643 -14.28791 -13.90864 -13.80404 -13.75472 -13.60811 -13.59189 -13.48639 -13.29560 -12.55811 -12.07697 -11.97643 -11.73839 -11.73251 -11.61800 -10.59123 -10.35597 -9.85166 -8.88309 -8.71124 -8.64666 -6.97106 -3.86967 -1.70856 -1.37369 -0.57348 0.15367 0.25834 1.02811 1.39883 1.77906 1.90156 2.13918 2.21412 2.34970 2.39890 2.48572 2.63908 2.68488 2.73017 2.86877 2.93074 3.09335 3.34839 3.37977 3.38561 3.46914 3.64449 3.69683 3.78851 3.82616 3.94876 4.10185 4.11235 4.26261 4.38165 4.48330 4.70553 4.73873 4.91677 4.96833 5.24058 5.49756 5.75702 5.80865 6.15555 9.20753 9.52082 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.507 3.493 3 O -0.646 6.646 4 C -0.079 4.079 5 C -0.058 4.058 6 C -0.159 4.159 7 C 0.056 3.944 8 N -0.500 5.500 9 H 0.417 0.583 10 H 0.438 0.562 11 C 0.046 3.954 12 C -0.141 4.141 13 C -0.060 4.060 14 C -0.107 4.107 15 C -0.045 4.045 16 C -0.110 4.110 17 C 0.310 3.690 18 O -0.725 6.725 19 O -0.575 6.575 20 C -0.109 4.109 21 C -0.090 4.090 22 C -0.122 4.122 23 C 0.519 3.481 24 F -0.198 7.198 25 F -0.158 7.158 26 F -0.157 7.157 27 H 0.147 0.853 28 H 0.140 0.860 29 H 0.134 0.866 30 H 0.171 0.829 31 H 0.140 0.860 32 H 0.174 0.826 33 H 0.166 0.834 34 H 0.174 0.826 35 H 0.181 0.819 36 H 0.351 0.649 37 H 0.359 0.641 38 H 0.133 0.867 39 H 0.143 0.857 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.612 -34.488 10.182 35.996 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 -0.584 6.584 2 C 0.340 3.660 3 O -0.560 6.560 4 C -0.082 4.082 5 C -0.076 4.076 6 C -0.159 4.159 7 C -0.065 4.065 8 N 0.006 4.994 9 H 0.247 0.753 10 H 0.275 0.725 11 C -0.076 4.076 12 C -0.142 4.142 13 C -0.078 4.078 14 C -0.124 4.124 15 C -0.063 4.063 16 C -0.127 4.127 17 C 0.297 3.703 18 O -0.558 6.558 19 O -0.405 6.405 20 C -0.128 4.128 21 C -0.108 4.108 22 C -0.124 4.124 23 C 0.465 3.535 24 F -0.179 7.179 25 F -0.139 7.139 26 F -0.138 7.138 27 H 0.164 0.836 28 H 0.159 0.841 29 H 0.153 0.847 30 H 0.188 0.812 31 H 0.158 0.842 32 H 0.191 0.809 33 H 0.184 0.816 34 H 0.191 0.809 35 H 0.198 0.802 36 H 0.190 0.810 37 H 0.198 0.802 38 H 0.151 0.849 39 H 0.161 0.839 Dipole moment (debyes) X Y Z Total from point charges 2.114 -35.194 10.507 36.790 hybrid contribution -0.932 1.548 -0.565 1.894 sum 1.183 -33.646 9.942 35.104 Atomic orbital electron populations 1.90800 1.16402 1.89560 1.61666 1.16738 0.86439 0.84344 0.78513 1.90914 1.72998 1.32198 1.59860 1.23304 0.92621 1.01665 0.90600 1.21480 1.01347 0.89994 0.94826 1.19514 0.94052 0.92605 1.09759 1.22469 1.06447 0.97888 0.79695 1.44587 1.18954 1.17418 1.18411 0.75255 0.72475 1.22554 1.04566 0.84960 0.95471 1.20118 0.95894 1.00837 0.97321 1.21520 0.97481 0.93195 0.95615 1.21876 0.97341 0.99495 0.93698 1.21695 0.91676 0.91330 1.01555 1.21944 1.02577 0.96375 0.91818 1.29083 0.78593 0.76978 0.85662 1.93006 1.57302 1.63302 1.42185 1.93391 1.51885 1.64043 1.31151 1.20912 0.92451 0.98165 1.01254 1.21036 1.01049 0.90966 0.97779 1.20717 0.95160 0.93174 1.03334 1.17760 0.75120 0.84835 0.75809 1.93106 1.34135 1.94156 1.96539 1.93239 1.91733 1.78508 1.50418 1.93244 1.91938 1.78821 1.49820 0.83555 0.84147 0.84747 0.81195 0.84196 0.80914 0.81648 0.80869 0.80208 0.80971 0.80242 0.84897 0.83942 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -0.67 -14.37 17.25 -20.54 -0.35 -14.73 16 2 C 0.51 9.50 7.82 34.53 0.27 9.77 16 3 O -0.65 -14.32 12.18 -20.54 -0.25 -14.57 16 4 C -0.08 -0.79 5.85 -105.00 -0.61 -1.40 16 5 C -0.06 -0.15 9.25 -39.15 -0.36 -0.51 16 6 C -0.16 0.81 5.35 -104.69 -0.56 0.25 16 7 C 0.06 -0.71 5.49 -4.98 -0.03 -0.74 16 8 N -0.50 7.89 1.58 -116.34 -0.18 7.71 16 9 H 0.42 -7.98 8.66 -39.29 -0.34 -8.32 16 10 H 0.44 -5.67 7.03 -39.29 -0.28 -5.95 16 11 C 0.05 -0.74 4.64 -4.98 -0.02 -0.76 16 12 C -0.14 2.01 5.38 -104.29 -0.56 1.45 16 13 C -0.06 0.96 9.66 -39.63 -0.38 0.58 16 14 C -0.11 1.57 10.04 -39.48 -0.40 1.18 16 15 C -0.04 0.59 10.03 -39.63 -0.40 0.19 16 16 C -0.11 1.15 9.75 -39.25 -0.38 0.77 16 17 C 0.31 -3.06 9.76 -38.73 -0.38 -3.44 16 18 O -0.72 3.91 12.35 -57.73 -0.71 3.20 16 19 O -0.58 0.39 17.25 -57.73 -1.00 -0.60 16 20 C -0.11 0.49 9.69 -39.47 -0.38 0.11 16 21 C -0.09 -0.11 9.42 -39.64 -0.37 -0.48 16 22 C -0.12 -0.93 5.40 -104.19 -0.56 -1.50 16 23 C 0.52 5.82 2.78 36.01 0.10 5.92 16 24 F -0.20 -1.57 15.98 2.25 0.04 -1.54 16 25 F -0.16 -2.23 14.98 2.25 0.03 -2.20 16 26 F -0.16 -2.30 15.04 2.25 0.03 -2.27 16 27 H 0.15 0.42 7.65 -52.48 -0.40 0.02 16 28 H 0.14 -1.66 8.08 -51.93 -0.42 -2.08 16 29 H 0.13 -2.20 8.08 -51.93 -0.42 -2.62 16 30 H 0.17 -2.25 5.78 -51.93 -0.30 -2.55 16 31 H 0.14 -2.81 8.00 -51.93 -0.42 -3.22 16 32 H 0.17 -3.33 8.03 -52.49 -0.42 -3.75 16 33 H 0.17 -2.70 8.06 -52.49 -0.42 -3.12 16 34 H 0.17 -2.56 8.06 -52.49 -0.42 -2.98 16 35 H 0.18 -1.68 7.77 -52.49 -0.41 -2.09 16 36 H 0.35 -1.41 8.90 45.56 0.41 -1.01 16 37 H 0.36 -0.78 8.90 45.56 0.41 -0.37 16 38 H 0.13 -1.27 8.06 -52.48 -0.42 -1.70 16 39 H 0.14 -0.05 7.15 -52.49 -0.38 -0.42 16 LS Contribution 345.15 15.07 5.20 5.20 Total: 0.00 -42.13 345.15 -6.46 -48.59 By element: Atomic # 1 Polarization: -35.94 SS G_CDS: -4.24 Total: -40.18 kcal Atomic # 6 Polarization: 16.42 SS G_CDS: -5.03 Total: 11.39 kcal Atomic # 7 Polarization: 7.89 SS G_CDS: -0.18 Total: 7.71 kcal Atomic # 8 Polarization: -24.40 SS G_CDS: -2.31 Total: -26.71 kcal Atomic # 9 Polarization: -6.11 SS G_CDS: 0.10 Total: -6.00 kcal Total LS contribution 5.20 Total: 5.20 kcal Total: -42.13 -6.46 -48.59 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. REAL300018682737.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 39.318 kcal (2) G-P(sol) polarization free energy of solvation -42.130 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -2.812 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.462 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.592 kcal (6) G-S(sol) free energy of system = (1) + (5) -9.274 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.92 seconds