Wall clock time and date at job start Wed Jan 15 2020 10:55:36 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 1.46898 * 109.46989 * 120.00373 * 2 1 3 5 5 C 1.50704 * 109.46950 * 294.99510 * 4 2 1 6 6 C 1.38206 * 120.00403 * 270.27393 * 5 4 2 7 7 C 1.38249 * 120.00218 * 180.02562 * 6 5 4 8 8 C 1.38216 * 120.00147 * 359.97438 * 7 6 5 9 9 C 1.38253 * 119.99684 * 359.97438 * 8 7 6 10 Xx 1.81004 * 119.99949 * 179.97438 * 9 8 7 11 10 F 7.25788 * 52.12948 * 91.23428 * 2 1 3 12 11 F 1.61005 * 89.99591 * 314.99947 * 10 9 8 13 12 F 1.60992 * 90.00258 * 134.99984 * 10 9 8 14 13 F 1.60993 * 89.99957 * 44.99685 * 10 9 8 15 14 F 1.61004 * 89.99954 * 225.00157 * 10 9 8 16 15 C 1.38211 * 120.00276 * 359.81782 * 9 8 7 17 16 C 1.46899 * 109.46905 * 240.00187 * 2 1 3 18 17 C 1.53002 * 109.46944 * 65.00073 * 17 2 1 19 18 H 1.09001 * 115.55119 * 29.41546 * 18 17 2 20 19 C 1.53004 * 117.49782 * 243.74248 * 18 17 2 21 20 C 1.53001 * 117.49555 * 175.08561 * 18 17 2 22 21 H 1.09001 * 117.50921 * 0.02562 * 21 18 17 23 22 C 1.50699 * 117.52249 * 214.97471 * 21 18 17 24 23 O 1.21927 * 120.00050 * 239.99919 * 23 21 18 25 24 O 1.21928 * 120.00132 * 59.99554 * 23 21 18 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 1.08993 * 109.47334 * 54.99719 * 4 2 1 30 29 H 1.09003 * 109.46998 * 175.00272 * 4 2 1 31 30 H 1.08004 * 120.00014 * 359.97438 * 6 5 4 32 31 H 1.08001 * 120.00156 * 179.97438 * 7 6 5 33 32 H 1.08002 * 120.00171 * 179.97438 * 8 7 6 34 33 H 1.07994 * 120.00157 * 180.02562 * 16 9 8 35 34 H 1.09000 * 109.47275 * 184.99740 * 17 2 1 36 35 H 1.08994 * 109.47490 * 305.00235 * 17 2 1 37 36 H 1.08997 * 117.49668 * 0.02562 * 20 18 17 38 37 H 1.09002 * 117.49152 * 145.02275 * 20 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 1.8054 0.9513 0.0000 4 6 1.9587 -0.6926 1.1994 5 6 1.5601 0.0858 2.4268 6 6 2.3974 1.0654 2.9261 7 6 2.0320 1.7790 4.0524 8 6 0.8289 1.5132 4.6787 9 6 -0.0093 0.5340 4.1786 10 9 -2.9864 -0.1234 5.7280 11 9 -0.8457 0.2147 6.4295 12 9 -2.3231 0.1560 3.5691 13 9 -1.8732 1.7649 5.1161 14 9 -1.2956 -1.3943 4.8825 15 6 0.3541 -0.1765 3.0502 16 6 1.9587 -0.6925 -1.1995 17 6 1.5539 0.0978 -2.4455 18 1 1.4592 1.1751 -2.3088 19 6 0.5953 -0.5764 -3.4292 20 6 2.0708 -0.4002 -3.7967 21 1 2.6989 -1.2910 -3.7981 22 6 2.4098 0.6357 -4.8373 23 8 1.8284 0.6361 -5.9091 24 8 3.2653 1.4735 -4.6076 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 1.5241 -1.6910 1.2453 29 1 3.0450 -0.7707 1.1557 30 1 3.3377 1.2728 2.4369 31 1 2.6865 2.5442 4.4428 32 1 0.5436 2.0704 5.5588 33 1 -0.3008 -0.9411 2.6593 34 1 3.0450 -0.7707 -1.1559 35 1 1.5241 -1.6909 -1.2455 36 1 0.2528 -1.5828 -3.1884 37 1 -0.1296 0.0574 -3.9399 RHF calculation, no. of doubly occupied orbitals= 60 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300010613828.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 10:55:36 Heat of formation + Delta-G solvation = 404.472868 kcal Electronic energy + Delta-G solvation = -28491.712999 eV Core-core repulsion = 23363.599855 eV Total energy + Delta-G solvation = -5128.113144 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 313.119 amu Computer time = 24.57 seconds Orbital eigenvalues (eV) -44.43765 -44.27844 -44.18250 -44.08713 -44.03424 -43.95801 -41.83581 -39.25841 -36.86087 -34.96084 -33.79281 -33.51369 -30.90366 -30.15163 -27.11419 -25.43420 -24.36842 -24.24066 -22.78670 -20.53729 -19.90402 -19.48695 -18.90688 -18.53364 -18.28791 -17.11311 -16.31525 -16.27056 -16.05607 -15.72692 -15.71035 -15.38943 -15.19495 -15.12418 -14.93557 -14.79454 -14.74934 -14.59818 -14.54600 -14.39888 -14.34883 -14.21224 -14.16423 -13.94897 -13.90659 -13.86624 -13.74095 -13.60694 -13.29119 -12.84495 -12.47223 -12.08749 -12.00427 -11.93083 -11.40663 -11.39518 -11.12993 -8.94289 -8.81436 -8.48268 -5.36069 -4.83824 -4.10439 -2.05122 -1.83375 -0.52535 0.60120 0.97012 1.42616 1.47557 1.62410 1.83846 1.91163 2.07217 2.25662 2.33807 2.47473 2.58593 2.66686 2.70160 2.78694 2.95963 3.03706 3.11835 3.23108 3.30981 3.37499 3.39593 3.54911 3.71046 3.76898 3.90865 4.08002 4.44824 4.73759 5.01101 5.34989 5.46577 9.25651 9.60434 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.058 4.058 2 N -0.384 5.384 3 H 0.428 0.572 4 C 0.044 3.956 5 C -0.104 4.104 6 C -0.074 4.074 7 C -0.054 4.054 8 C -0.083 4.083 9 C 0.380 3.620 10 F -0.094 7.094 11 F -0.161 7.161 12 F -0.185 7.185 13 F -0.162 7.162 14 F -0.175 7.175 15 C -0.096 4.096 16 C 0.031 3.969 17 C -0.205 4.205 18 H 0.120 0.880 19 C -0.155 4.155 20 C -0.162 4.162 21 H 0.107 0.893 22 C 0.509 3.491 23 O -0.674 6.674 24 O -0.687 6.687 25 H 0.126 0.874 26 H 0.114 0.886 27 H 0.136 0.864 28 H 0.149 0.851 29 H 0.158 0.842 30 H 0.177 0.823 31 H 0.190 0.810 32 H 0.193 0.807 33 H 0.190 0.810 34 H 0.134 0.866 35 H 0.128 0.872 36 H 0.094 0.906 37 H 0.105 0.895 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.705 -3.426 19.887 20.722 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 -0.200 4.200 2 N 0.039 4.961 3 H 0.264 0.736 4 C -0.077 4.077 5 C -0.105 4.105 6 C -0.092 4.092 7 C -0.071 4.071 8 C -0.101 4.101 9 C 0.374 3.626 10 F -0.094 7.094 11 F -0.159 7.159 12 F -0.183 7.183 13 F -0.160 7.160 14 F -0.173 7.173 15 C -0.114 4.114 16 C -0.089 4.089 17 C -0.224 4.224 18 H 0.138 0.862 19 C -0.192 4.192 20 C -0.183 4.183 21 H 0.125 0.875 22 C 0.342 3.658 23 O -0.588 6.588 24 O -0.603 6.603 25 H 0.144 0.856 26 H 0.132 0.868 27 H 0.155 0.845 28 H 0.167 0.833 29 H 0.175 0.825 30 H 0.194 0.806 31 H 0.207 0.793 32 H 0.210 0.790 33 H 0.207 0.793 34 H 0.152 0.848 35 H 0.146 0.854 36 H 0.112 0.888 37 H 0.123 0.877 Dipole moment (debyes) X Y Z Total from point charges 4.721 -3.420 19.557 20.408 hybrid contribution -1.327 -0.352 1.132 1.779 sum 3.394 -3.772 20.689 21.302 Atomic orbital electron populations 1.24274 0.76043 1.09920 1.09754 1.45568 1.16657 1.19275 1.14640 0.73581 1.22694 1.06459 0.98788 0.79782 1.19442 0.91958 1.00410 0.98718 1.21907 1.00212 0.91855 0.95182 1.21629 0.91598 1.00018 0.93839 1.22279 0.89714 0.94750 1.03333 1.26192 0.51126 0.98589 0.86739 2.00000 1.85591 1.56285 1.67513 1.99925 1.66911 1.87299 1.61795 1.99920 1.90206 1.83257 1.44962 1.99923 1.95616 1.36278 1.84177 1.99923 1.76854 1.45392 1.95150 1.21731 0.96337 1.01399 0.91942 1.23734 1.04524 0.98888 0.81733 1.22431 1.11147 0.99370 0.89437 0.86190 1.23088 0.94981 1.00667 1.00437 1.24246 0.95938 1.04098 0.94063 0.87517 1.17568 0.81914 0.81922 0.84359 1.90750 1.60894 1.78892 1.28285 1.90700 1.41212 1.44018 1.84338 0.85562 0.86770 0.84530 0.83287 0.82468 0.80599 0.79271 0.78981 0.79265 0.84818 0.85352 0.88790 0.87660 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 587. 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 1.03 8.45 60.07 0.51 1.54 16 2 N -0.38 7.43 0.47 -244.37 -0.12 7.32 16 3 H 0.43 -8.86 8.27 -39.29 -0.32 -9.19 16 4 C 0.04 -0.92 4.81 -4.98 -0.02 -0.94 16 5 C -0.10 1.90 4.72 -104.62 -0.49 1.41 16 6 C -0.07 1.35 9.70 -39.59 -0.38 0.96 16 7 C -0.05 0.86 10.05 -39.59 -0.40 0.46 16 8 C -0.08 0.99 8.62 -39.58 -0.34 0.65 16 9 C 0.38 -3.49 4.82 -39.59 -0.19 -3.68 16 10 F -0.09 -0.52 16.66 2.25 0.04 -0.49 16 11 F -0.16 -0.14 15.32 2.25 0.03 -0.11 16 12 F -0.19 0.08 15.30 2.25 0.03 0.12 16 13 F -0.16 -0.11 15.31 2.25 0.03 -0.07 16 14 F -0.18 -0.03 15.32 2.25 0.03 0.00 16 15 C -0.10 1.34 6.41 -39.58 -0.25 1.08 16 16 C 0.03 -0.45 4.93 -3.82 -0.02 -0.47 16 17 C -0.21 1.05 4.24 -90.62 -0.38 0.66 16 18 H 0.12 -0.53 8.09 -51.93 -0.42 -0.95 16 19 C -0.15 0.11 9.86 -26.69 -0.26 -0.15 16 20 C -0.16 -0.75 5.93 -91.73 -0.54 -1.29 16 21 H 0.11 0.29 8.14 -51.93 -0.42 -0.13 16 22 C 0.51 8.21 7.59 36.00 0.27 8.49 16 23 O -0.67 -14.41 17.96 -20.23 -0.36 -14.77 16 24 O -0.69 -13.40 18.00 -20.23 -0.36 -13.77 16 25 H 0.13 -2.35 8.08 -51.93 -0.42 -2.77 16 26 H 0.11 -2.06 5.94 -51.93 -0.31 -2.37 16 27 H 0.14 -2.13 7.13 -51.93 -0.37 -2.50 16 28 H 0.15 -3.28 8.03 -51.93 -0.42 -3.70 16 29 H 0.16 -3.62 7.97 -51.93 -0.41 -4.03 16 30 H 0.18 -3.71 8.06 -52.48 -0.42 -4.14 16 31 H 0.19 -3.40 8.06 -52.49 -0.42 -3.82 16 32 H 0.19 -2.15 7.40 -52.49 -0.39 -2.54 16 33 H 0.19 -2.76 7.30 -52.49 -0.38 -3.14 16 34 H 0.13 -2.04 8.02 -51.93 -0.42 -2.46 16 35 H 0.13 -2.04 7.82 -51.93 -0.41 -2.45 16 36 H 0.09 -0.40 8.03 -51.93 -0.42 -0.82 16 37 H 0.10 0.26 8.14 -51.93 -0.42 -0.16 16 LS Contribution 328.95 15.07 4.96 4.96 Total: 0.00 -48.66 328.95 -4.60 -53.26 By element: Atomic # 1 Polarization: -38.79 SS G_CDS: -6.38 Total: -45.17 kcal Atomic # 6 Polarization: 11.23 SS G_CDS: -2.52 Total: 8.71 kcal Atomic # 7 Polarization: 7.43 SS G_CDS: -0.12 Total: 7.32 kcal Atomic # 8 Polarization: -27.81 SS G_CDS: -0.73 Total: -28.54 kcal Atomic # 9 Polarization: -0.72 SS G_CDS: 0.18 Total: -0.54 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -48.66 -4.60 -53.26 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. REAL300010613828.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 457.732 kcal (2) G-P(sol) polarization free energy of solvation -48.657 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 409.076 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.603 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.260 kcal (6) G-S(sol) free energy of system = (1) + (5) 404.473 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.57 seconds