Wall clock time and date at job start Wed Jan 15 2020 10:51:29 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 1.00903 * 109.46666 * 2 1 4 4 C 1.46898 * 109.46989 * 239.99908 * 2 1 3 5 5 C 1.50698 * 109.47162 * 64.99809 * 4 2 1 6 6 C 1.32669 * 124.67276 * 90.27649 * 5 4 2 7 7 C 1.44554 * 113.10236 * 179.97438 * 6 5 4 8 8 C 1.46727 * 123.50689 * 180.02562 * 7 6 5 9 9 O 1.22406 * 119.99804 * 359.97438 * 8 7 6 10 10 O 1.22398 * 120.00053 * 180.02562 * 8 7 6 11 11 C 1.36306 * 112.98804 * 0.02562 * 7 6 5 12 12 S 1.70452 * 110.78040 * 359.72733 * 11 7 6 13 13 C 1.46902 * 109.46900 * 119.99877 * 2 1 3 14 14 C 1.50700 * 109.47293 * 294.99788 * 13 2 1 15 15 C 1.38216 * 120.00202 * 270.27996 * 14 13 2 16 16 C 1.38249 * 120.00193 * 179.97438 * 15 14 13 17 17 C 1.38215 * 119.99966 * 359.97296 * 16 15 14 18 18 C 1.38254 * 120.00134 * 359.97438 * 17 16 15 19 Xx 1.81001 * 120.00075 * 179.97438 * 18 17 16 20 19 F 7.25796 * 52.12941 * 91.23159 * 2 1 3 21 20 F 1.60994 * 89.99939 * 314.99738 * 19 18 17 22 21 F 1.61002 * 89.99883 * 134.99583 * 19 18 17 23 22 F 1.60993 * 90.00196 * 44.99858 * 19 18 17 24 23 F 1.61002 * 89.99779 * 224.99692 * 19 18 17 25 24 C 1.38213 * 119.99869 * 359.80730 * 18 17 16 26 25 H 1.08992 * 109.47459 * 60.00038 * 1 2 3 27 26 H 1.09004 * 109.47040 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.47033 * 300.00141 * 1 2 3 29 28 H 1.09001 * 109.46916 * 185.00423 * 4 2 1 30 29 H 1.09002 * 109.46759 * 304.99575 * 4 2 1 31 30 H 1.07999 * 123.44789 * 359.97438 * 6 5 4 32 31 H 1.07997 * 124.61111 * 179.97438 * 11 7 6 33 32 H 1.08993 * 109.47671 * 55.00138 * 13 2 1 34 33 H 1.09007 * 109.46695 * 175.00263 * 13 2 1 35 34 H 1.08002 * 119.99776 * 359.97365 * 15 14 13 36 35 H 1.08004 * 120.00371 * 179.97438 * 16 15 14 37 36 H 1.08001 * 120.00096 * 179.97438 * 17 16 15 38 37 H 1.08004 * 120.00342 * 180.02562 * 25 18 17 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 1.8053 0.9513 0.0000 4 6 1.9587 -0.6925 -1.1994 5 6 1.5600 0.0857 -2.4268 6 6 2.2949 1.0361 -2.9896 7 6 1.6721 1.6180 -4.1571 8 6 2.2851 2.6864 -4.9544 9 8 3.3815 3.1316 -4.6413 10 8 1.6997 3.1332 -5.9321 11 6 0.4562 1.0710 -4.4402 12 16 0.0628 -0.1451 -3.3126 13 6 1.9587 -0.6925 1.1995 14 6 1.5600 0.0858 2.4268 15 6 2.3974 1.0656 2.9261 16 6 2.0315 1.7800 4.0517 17 6 0.8280 1.5148 4.6775 18 6 -0.0102 0.5355 4.1775 19 9 -2.9865 -0.1231 5.7281 20 9 -0.8481 0.2178 6.4280 21 9 -2.3237 0.1580 3.5668 22 9 -1.8743 1.7675 5.1131 23 9 -1.2975 -1.3919 4.8817 24 6 0.3536 -0.1755 3.0495 25 1 -0.3634 0.5138 -0.8899 26 1 -0.3633 -1.0277 0.0005 27 1 -0.3633 0.5139 0.8900 28 1 3.0450 -0.7708 -1.1557 29 1 1.5241 -1.6911 -1.2452 30 1 3.2597 1.3434 -2.6140 31 1 -0.1708 1.3652 -5.2689 32 1 1.5241 -1.6910 1.2455 33 1 3.0451 -0.7707 1.1558 34 1 3.3376 1.2731 2.4368 35 1 2.6859 2.5453 4.4421 36 1 0.5422 2.0726 5.5571 37 1 -0.3013 -0.9403 2.6587 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300010613824.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 10:51:29 Heat of formation + Delta-G solvation = 417.642203 kcal Electronic energy + Delta-G solvation = -31178.604202 eV Core-core repulsion = 25755.535948 eV Total energy + Delta-G solvation = -5423.068254 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 355.076 amu Computer time = 15.48 seconds Orbital eigenvalues (eV) -44.92278 -44.74751 -44.21568 -44.01865 -43.86628 -43.80169 -41.69050 -39.18522 -37.13724 -35.14421 -33.63457 -33.53476 -32.37691 -30.76327 -28.68695 -27.00699 -25.31954 -24.93434 -24.07576 -21.65069 -21.05827 -19.66215 -19.39626 -19.18632 -18.60342 -18.15962 -17.69309 -17.03168 -16.40695 -16.20734 -15.94890 -15.68831 -15.62525 -15.45039 -15.29219 -15.18664 -15.04868 -14.85908 -14.75183 -14.68627 -14.64840 -14.52831 -14.47492 -14.36006 -14.31022 -14.04669 -13.86316 -13.69172 -13.60116 -13.49185 -13.44795 -13.26793 -13.05215 -12.64640 -12.39618 -12.20898 -11.93324 -11.75640 -11.32888 -10.15618 -9.23098 -8.93082 -8.76921 -8.63567 -5.39489 -5.11381 -3.87060 -1.94388 -1.66857 -0.77255 -0.06315 0.30591 0.72966 0.83311 1.03466 1.35157 1.44486 1.53714 1.80666 1.92631 1.98546 2.18751 2.36609 2.43852 2.46740 2.61652 2.72008 2.76052 2.83620 2.99400 3.13190 3.14097 3.30579 3.34900 3.51839 3.65010 3.82893 4.26663 4.45662 4.57325 4.75908 4.95365 5.50833 5.63170 9.22247 9.58170 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.065 4.065 2 N -0.388 5.388 3 H 0.429 0.571 4 C 0.090 3.910 5 C -0.331 4.331 6 C -0.014 4.014 7 C -0.160 4.160 8 C 0.531 3.469 9 O -0.679 6.679 10 O -0.672 6.672 11 C -0.171 4.171 12 S 0.139 5.861 13 C 0.044 3.956 14 C -0.112 4.112 15 C -0.074 4.074 16 C -0.060 4.060 17 C -0.081 4.081 18 C 0.348 3.652 19 F 0.036 6.964 20 F -0.110 7.110 21 F -0.179 7.179 22 F -0.218 7.218 23 F -0.233 7.233 24 C -0.094 4.094 25 H 0.134 0.866 26 H 0.127 0.873 27 H 0.118 0.882 28 H 0.144 0.856 29 H 0.136 0.864 30 H 0.155 0.845 31 H 0.177 0.823 32 H 0.149 0.851 33 H 0.157 0.843 34 H 0.173 0.827 35 H 0.186 0.814 36 H 0.184 0.816 37 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.369 -12.437 20.936 24.583 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 -0.208 4.208 2 N 0.034 4.966 3 H 0.265 0.735 4 C -0.031 4.031 5 C -0.447 4.447 6 C -0.049 4.049 7 C -0.173 4.173 8 C 0.364 3.636 9 O -0.595 6.595 10 O -0.587 6.587 11 C -0.308 4.308 12 S 0.405 5.595 13 C -0.077 4.077 14 C -0.113 4.113 15 C -0.092 4.092 16 C -0.077 4.077 17 C -0.099 4.099 18 C 0.339 3.661 19 F 0.036 6.964 20 F -0.109 7.109 21 F -0.177 7.177 22 F -0.214 7.214 23 F -0.228 7.228 24 C -0.112 4.112 25 H 0.153 0.847 26 H 0.145 0.855 27 H 0.136 0.864 28 H 0.162 0.838 29 H 0.154 0.846 30 H 0.172 0.828 31 H 0.194 0.806 32 H 0.167 0.833 33 H 0.175 0.825 34 H 0.190 0.810 35 H 0.203 0.797 36 H 0.201 0.799 37 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges 2.185 -13.379 20.829 24.852 hybrid contribution -0.129 0.777 0.451 0.908 sum 2.056 -12.602 21.280 24.817 Atomic orbital electron populations 1.24399 0.76293 1.09893 1.10186 1.45887 1.16704 1.19457 1.14527 0.73473 1.22039 1.04556 0.97277 0.79243 1.23615 1.05205 1.10197 1.05656 1.21698 0.98880 0.91117 0.93161 1.23540 0.94192 1.02365 0.97250 1.16206 0.84396 0.80361 0.82673 1.90805 1.25878 1.65982 1.76831 1.90847 1.69440 1.65433 1.32959 1.26006 1.01520 0.99201 1.04045 1.82694 1.16752 1.38027 1.22015 1.22674 1.06322 0.98781 0.79873 1.19412 0.92701 1.00504 0.98650 1.21830 1.00108 0.91958 0.95338 1.21601 0.92261 0.99886 0.93976 1.22182 0.90256 0.94646 1.02771 1.26399 0.53752 0.97926 0.88001 1.99973 1.79212 1.96756 1.20463 1.99960 1.97126 1.15745 1.98114 1.99914 1.79705 1.97161 1.40913 1.99929 1.83203 1.52889 1.85421 1.99926 1.94637 1.51799 1.76471 1.21610 0.96222 1.01299 0.92088 0.84745 0.85482 0.86393 0.83783 0.84595 0.82777 0.80577 0.83328 0.82545 0.81006 0.79722 0.79854 0.79968 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 298. 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 -0.07 1.11 8.32 60.07 0.50 1.61 16 2 N -0.39 7.47 0.47 -245.82 -0.12 7.36 16 3 H 0.43 -8.60 8.30 -39.29 -0.33 -8.93 16 4 C 0.09 -1.43 5.11 -4.98 -0.03 -1.46 16 5 C -0.33 2.36 5.01 -36.20 -0.18 2.18 16 6 C -0.01 0.01 9.95 -38.99 -0.39 -0.38 16 7 C -0.16 -1.29 5.98 -104.68 -0.63 -1.91 16 8 C 0.53 9.59 8.02 34.16 0.27 9.86 16 9 O -0.68 -14.12 17.70 -20.63 -0.37 -14.49 16 10 O -0.67 -15.12 17.62 -20.63 -0.36 -15.49 16 11 C -0.17 -0.80 10.54 30.04 0.32 -0.48 16 12 S 0.14 -0.51 21.36 -107.50 -2.30 -2.81 16 13 C 0.04 -0.94 4.81 -4.97 -0.02 -0.96 16 14 C -0.11 1.98 4.72 -104.62 -0.49 1.48 16 15 C -0.07 1.30 9.70 -39.59 -0.38 0.91 16 16 C -0.06 0.90 10.05 -39.59 -0.40 0.50 16 17 C -0.08 0.90 8.62 -39.58 -0.34 0.56 16 18 C 0.35 -3.05 4.82 -39.58 -0.19 -3.24 16 19 F 0.04 0.10 16.66 2.25 0.04 0.14 16 20 F -0.11 0.05 15.31 2.25 0.03 0.08 16 21 F -0.18 0.18 15.31 2.25 0.03 0.21 16 22 F -0.22 -0.10 15.31 2.25 0.03 -0.06 16 23 F -0.23 0.09 15.31 2.25 0.03 0.12 16 24 C -0.09 1.26 6.41 -39.58 -0.25 1.00 16 25 H 0.13 -1.88 5.82 -51.93 -0.30 -2.18 16 26 H 0.13 -2.36 8.08 -51.93 -0.42 -2.78 16 27 H 0.12 -2.03 5.94 -51.93 -0.31 -2.34 16 28 H 0.14 -2.59 8.02 -51.93 -0.42 -3.01 16 29 H 0.14 -2.40 8.09 -51.93 -0.42 -2.82 16 30 H 0.15 -0.23 8.06 -52.49 -0.42 -0.66 16 31 H 0.18 1.11 8.02 -52.49 -0.42 0.69 16 32 H 0.15 -3.33 8.03 -51.93 -0.42 -3.74 16 33 H 0.16 -3.69 7.97 -51.93 -0.41 -4.11 16 34 H 0.17 -3.50 8.06 -52.49 -0.42 -3.92 16 35 H 0.19 -3.10 8.06 -52.48 -0.42 -3.52 16 36 H 0.18 -1.92 7.40 -52.49 -0.39 -2.30 16 37 H 0.18 -2.56 7.30 -52.48 -0.38 -2.94 16 LS Contribution 344.26 15.07 5.19 5.19 Total: 0.00 -47.16 344.26 -5.48 -52.64 By element: Atomic # 1 Polarization: -37.08 SS G_CDS: -5.48 Total: -42.56 kcal Atomic # 6 Polarization: 11.89 SS G_CDS: -2.22 Total: 9.67 kcal Atomic # 7 Polarization: 7.47 SS G_CDS: -0.12 Total: 7.36 kcal Atomic # 8 Polarization: -29.25 SS G_CDS: -0.73 Total: -29.98 kcal Atomic # 9 Polarization: 0.31 SS G_CDS: 0.18 Total: 0.49 kcal Atomic # 16 Polarization: -0.51 SS G_CDS: -2.30 Total: -2.81 kcal Total LS contribution 5.19 Total: 5.19 kcal Total: -47.16 -5.48 -52.64 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. REAL300010613824.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 470.281 kcal (2) G-P(sol) polarization free energy of solvation -47.162 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 423.120 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.478 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.639 kcal (6) G-S(sol) free energy of system = (1) + (5) 417.642 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.48 seconds