Wall clock time and date at job start Wed Jan 15 2020 10:27:51 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 C 2 2 N 1.46906 * 1 3 3 H 1.00898 * 109.46959 * 2 1 4 4 C 1.46899 * 109.46905 * 240.00187 * 2 1 3 5 5 C 1.50706 * 109.47290 * 65.00289 * 4 2 1 6 6 C 1.38214 * 119.99707 * 270.27220 * 5 4 2 7 7 C 1.38260 * 119.99949 * 179.97438 * 6 5 4 8 8 C 1.38212 * 119.99566 * 359.97438 * 7 6 5 9 9 C 1.38249 * 120.00421 * 359.97438 * 8 7 6 10 Xx 1.81004 * 119.99987 * 179.97438 * 9 8 7 11 10 F 7.25790 * 111.43263 * 308.19958 * 2 1 3 12 11 F 1.60990 * 90.00132 * 315.00313 * 10 9 8 13 12 F 1.61003 * 89.99982 * 135.00132 * 10 9 8 14 13 F 1.60998 * 89.99879 * 45.00529 * 10 9 8 15 14 F 1.60999 * 89.99990 * 225.00201 * 10 9 8 16 15 C 1.38214 * 120.00142 * 359.81635 * 9 8 7 17 16 C 1.46898 * 109.46989 * 120.00373 * 2 1 3 18 17 C 1.50706 * 109.46930 * 180.02562 * 17 2 1 19 18 O 1.21921 * 119.99970 * 29.99931 * 18 17 2 20 19 O 1.21917 * 119.99703 * 209.99991 * 18 17 2 21 20 C 1.50701 * 109.47102 * 299.99662 * 17 2 1 22 21 C 1.33390 * 122.53740 * 320.28864 * 21 17 2 23 22 S 1.75891 * 109.59029 * 179.97438 * 22 21 17 24 23 C 1.75886 * 90.96859 * 0.02562 * 23 22 21 25 24 C 1.33378 * 109.59565 * 359.72523 * 24 23 22 26 25 H 1.08992 * 109.47459 * 179.97438 * 1 2 3 27 26 H 1.09004 * 109.47040 * 299.99723 * 1 2 3 28 27 H 1.09000 * 109.47033 * 59.99675 * 1 2 3 29 28 H 1.09000 * 109.47275 * 184.99740 * 4 2 1 30 29 H 1.08994 * 109.47490 * 305.00235 * 4 2 1 31 30 H 1.07999 * 120.00137 * 359.97438 * 6 5 4 32 31 H 1.08002 * 119.99737 * 179.97438 * 7 6 5 33 32 H 1.08004 * 119.99480 * 179.97438 * 8 7 6 34 33 H 1.07993 * 119.99978 * 180.02562 * 16 9 8 35 34 H 1.09001 * 109.47062 * 59.99929 * 17 2 1 36 35 H 1.07991 * 125.20649 * 359.97438 * 22 21 17 37 36 H 1.08004 * 125.19735 * 180.02562 * 24 23 22 38 37 H 1.08007 * 122.54059 * 179.97438 * 25 24 23 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 7 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6925 -1.1995 5 6 1.5600 0.0859 -2.4268 6 6 0.3519 -0.1721 -3.0466 7 6 -0.0141 0.5423 -4.1723 8 6 0.8280 1.5149 -4.6775 9 6 2.0360 1.7737 -4.0569 10 9 4.1211 4.1779 -5.3093 11 9 2.8960 2.4836 -6.2074 12 9 3.3820 3.6105 -3.2306 13 9 1.8858 4.0430 -4.8914 14 9 4.3921 2.0510 -4.5466 15 6 2.3999 1.0625 -2.9291 16 6 1.9587 -0.6926 1.1994 17 6 3.4657 -0.6920 1.1997 18 8 4.0751 0.2227 0.6721 19 8 4.0755 -1.6063 1.7275 20 6 1.4564 0.0178 2.4299 21 6 1.3962 1.3476 2.5163 22 16 0.7614 1.8081 4.0907 23 6 0.6099 0.1190 4.5569 24 6 1.0174 -0.6602 3.5540 25 1 -0.3634 -1.0276 -0.0005 26 1 -0.3633 0.5138 0.8900 27 1 -0.3633 0.5139 -0.8900 28 1 3.0450 -0.7707 -1.1559 29 1 1.5241 -1.6909 -1.2455 30 1 -0.3063 -0.9318 -2.6515 31 1 -0.9580 0.3403 -4.6567 32 1 0.5422 2.0727 -5.5571 33 1 3.3434 1.2651 -2.4442 34 1 1.5953 -1.7202 1.1993 35 1 1.6919 2.0360 1.7386 36 1 0.2386 -0.2334 5.5080 37 1 1.0129 -1.7384 3.6173 RHF calculation, no. of doubly occupied orbitals= 64 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300010613807.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 10:27:51 Heat of formation + Delta-G solvation = 411.790248 kcal Electronic energy + Delta-G solvation = -32484.723521 eV Core-core repulsion = 27061.401508 eV Total energy + Delta-G solvation = -5423.322013 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 355.076 amu Computer time = 7.66 seconds Orbital eigenvalues (eV) -44.49334 -44.33532 -43.90867 -43.77629 -43.48656 -43.39943 -41.52051 -39.03977 -38.65336 -34.62827 -34.56998 -33.21143 -31.57713 -30.41326 -29.13118 -27.02852 -24.70938 -24.35091 -23.76884 -21.42985 -20.62693 -19.82912 -18.94312 -18.77404 -18.27785 -18.11484 -17.67890 -16.61471 -16.39655 -15.92669 -15.72999 -15.48433 -15.36361 -15.21664 -15.06878 -14.89817 -14.82105 -14.71534 -14.55689 -14.37345 -14.32958 -14.25295 -14.14752 -14.10752 -14.00631 -13.89060 -13.73547 -13.52029 -13.45717 -13.33690 -13.28672 -13.22529 -13.07238 -12.27591 -12.00955 -12.00283 -11.50944 -11.36191 -10.92078 -10.30593 -9.95945 -9.89135 -9.76225 -9.27815 -5.02150 -4.71524 -3.46301 -1.49368 -1.25051 -0.38921 0.15805 0.36194 0.71316 1.13301 1.30655 1.65205 2.07989 2.23769 2.25175 2.42867 2.52635 2.67237 2.75695 2.87140 2.99892 3.07726 3.23072 3.31624 3.50792 3.59428 3.60399 3.63717 3.67914 3.80466 3.84540 3.88138 3.96126 4.02635 4.16664 4.21601 4.28265 4.70098 4.98234 5.05484 8.21708 8.46123 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.059 4.059 2 N -0.364 5.364 3 H 0.425 0.575 4 C 0.044 3.956 5 C -0.096 4.096 6 C -0.083 4.083 7 C -0.068 4.068 8 C -0.084 4.084 9 C 0.348 3.652 10 F 0.021 6.979 11 F -0.236 7.236 12 F -0.220 7.220 13 F -0.124 7.124 14 F -0.150 7.150 15 C -0.086 4.086 16 C 0.014 3.986 17 C 0.496 3.504 18 O -0.661 6.661 19 O -0.627 6.627 20 C -0.107 4.107 21 C -0.222 4.222 22 S 0.147 5.853 23 C -0.204 4.204 24 C -0.120 4.120 25 H 0.122 0.878 26 H 0.124 0.876 27 H 0.114 0.886 28 H 0.159 0.841 29 H 0.148 0.852 30 H 0.169 0.831 31 H 0.182 0.818 32 H 0.182 0.818 33 H 0.191 0.809 34 H 0.140 0.860 35 H 0.164 0.836 36 H 0.173 0.827 37 H 0.149 0.851 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -19.126 -4.270 -1.807 19.679 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 -0.201 4.201 2 N 0.057 4.943 3 H 0.263 0.737 4 C -0.078 4.078 5 C -0.097 4.097 6 C -0.102 4.102 7 C -0.085 4.085 8 C -0.102 4.102 9 C 0.339 3.661 10 F 0.022 6.978 11 F -0.232 7.232 12 F -0.216 7.216 13 F -0.123 7.123 14 F -0.148 7.148 15 C -0.104 4.104 16 C -0.093 4.093 17 C 0.325 3.675 18 O -0.576 6.576 19 O -0.536 6.536 20 C -0.121 4.121 21 C -0.359 4.359 22 S 0.413 5.587 23 C -0.339 4.339 24 C -0.150 4.150 25 H 0.141 0.859 26 H 0.142 0.858 27 H 0.132 0.868 28 H 0.177 0.823 29 H 0.166 0.834 30 H 0.186 0.814 31 H 0.199 0.801 32 H 0.199 0.801 33 H 0.208 0.792 34 H 0.157 0.843 35 H 0.182 0.818 36 H 0.190 0.810 37 H 0.167 0.833 Dipole moment (debyes) X Y Z Total from point charges -19.058 -3.164 -1.007 19.345 hybrid contribution 1.030 -0.062 -1.076 1.491 sum -18.029 -3.225 -2.083 18.433 Atomic orbital electron populations 1.24187 0.77869 1.09206 1.08862 1.45257 1.14542 1.19741 1.14802 0.73717 1.22644 1.08451 0.97367 0.79289 1.19525 0.94574 0.96724 0.98912 1.21807 0.94970 0.98799 0.94578 1.21489 0.99528 0.92007 0.95491 1.22087 0.88255 0.97296 1.02523 1.26445 0.74841 0.74432 0.90403 1.99971 1.99713 1.09554 1.88597 1.99927 1.90905 1.72984 1.59377 1.99929 1.64726 1.97329 1.59623 1.99960 1.97439 1.87107 1.27776 1.99918 1.96574 1.27913 1.90441 1.21792 1.03680 0.91576 0.93391 1.24259 1.07949 0.97356 0.79781 1.17907 0.82971 0.85483 0.81166 1.90876 1.67496 1.42962 1.56278 1.90914 1.66021 1.42979 1.53691 1.18291 1.04477 0.92690 0.96693 1.25488 1.09137 0.98161 1.03133 1.84597 1.60090 1.06594 1.07460 1.25772 1.08301 0.95888 1.03980 1.19918 1.01034 1.01865 0.92165 0.85929 0.85786 0.86758 0.82285 0.83436 0.81383 0.80068 0.80086 0.79233 0.84277 0.81836 0.80987 0.83292 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 145. 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 -0.06 0.80 8.29 60.07 0.50 1.30 16 2 N -0.36 3.33 0.14 -239.13 -0.03 3.30 16 3 H 0.43 -3.61 6.51 -39.29 -0.26 -3.86 16 4 C 0.04 -0.42 4.52 -4.97 -0.02 -0.44 16 5 C -0.10 0.98 4.73 -104.62 -0.49 0.49 16 6 C -0.08 1.08 7.83 -39.58 -0.31 0.77 16 7 C -0.07 0.79 10.05 -39.58 -0.40 0.39 16 8 C -0.08 0.61 8.62 -39.59 -0.34 0.27 16 9 C 0.35 -1.21 4.82 -39.59 -0.19 -1.40 16 10 F 0.02 0.15 16.66 2.25 0.04 0.19 16 11 F -0.24 -1.10 15.31 2.25 0.03 -1.06 16 12 F -0.22 -1.07 15.31 2.25 0.03 -1.04 16 13 F -0.12 -0.40 15.32 2.25 0.03 -0.36 16 14 F -0.15 -0.81 15.31 2.25 0.03 -0.78 16 15 C -0.09 0.50 8.28 -39.58 -0.33 0.17 16 16 C 0.01 -0.04 1.95 -70.01 -0.14 -0.18 16 17 C 0.50 3.24 5.96 36.01 0.21 3.45 16 18 O -0.66 -6.06 16.25 -20.23 -0.33 -6.39 16 19 O -0.63 -8.06 18.00 -20.22 -0.36 -8.43 16 20 C -0.11 0.25 3.62 -106.25 -0.38 -0.14 16 21 C -0.22 0.59 9.44 29.04 0.27 0.86 16 22 S 0.15 -0.32 23.34 -107.50 -2.51 -2.83 16 23 C -0.20 0.44 11.23 29.03 0.33 0.77 16 24 C -0.12 0.23 9.95 -41.21 -0.41 -0.18 16 25 H 0.12 -1.92 8.11 -51.93 -0.42 -2.34 16 26 H 0.12 -1.55 6.33 -51.93 -0.33 -1.88 16 27 H 0.11 -1.81 5.92 -51.93 -0.31 -2.12 16 28 H 0.16 -0.85 6.15 -51.93 -0.32 -1.17 16 29 H 0.15 -1.96 8.03 -51.93 -0.42 -2.38 16 30 H 0.17 -2.80 7.93 -52.49 -0.42 -3.22 16 31 H 0.18 -2.61 8.06 -52.49 -0.42 -3.04 16 32 H 0.18 -1.29 7.40 -52.48 -0.39 -1.68 16 33 H 0.19 -0.70 7.40 -52.49 -0.39 -1.09 16 34 H 0.14 -0.76 8.09 -51.93 -0.42 -1.18 16 35 H 0.16 -0.72 7.14 -52.49 -0.37 -1.10 16 36 H 0.17 -0.66 8.06 -52.48 -0.42 -1.08 16 37 H 0.15 -0.42 8.06 -52.48 -0.42 -0.84 16 LS Contribution 338.09 15.07 5.09 5.09 Total: 0.00 -28.18 338.09 -4.97 -33.16 By element: Atomic # 1 Polarization: -21.66 SS G_CDS: -5.31 Total: -26.97 kcal Atomic # 6 Polarization: 7.82 SS G_CDS: -1.70 Total: 6.12 kcal Atomic # 7 Polarization: 3.33 SS G_CDS: -0.03 Total: 3.30 kcal Atomic # 8 Polarization: -14.13 SS G_CDS: -0.69 Total: -14.82 kcal Atomic # 9 Polarization: -3.23 SS G_CDS: 0.18 Total: -3.05 kcal Atomic # 16 Polarization: -0.32 SS G_CDS: -2.51 Total: -2.83 kcal Total LS contribution 5.09 Total: 5.09 kcal Total: -28.18 -4.97 -33.16 kcal The number of atoms in the molecule is 37 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. REAL300010613807.mol2 38 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 444.945 kcal (2) G-P(sol) polarization free energy of solvation -28.182 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 416.763 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.973 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -33.155 kcal (6) G-S(sol) free energy of system = (1) + (5) 411.790 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.66 seconds