Wall clock time and date at job start Tue Jan 14 2020 12:56:52 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 1.22288 * 1 3 3 O 1.22295 * 119.99663 * 2 1 4 4 C 1.47533 * 120.00107 * 179.73248 * 2 1 3 5 5 C 1.39727 * 120.15788 * 180.27349 * 4 2 1 6 6 C 1.37916 * 119.83677 * 179.97438 * 5 4 2 7 7 C 1.38383 * 120.16211 * 0.02562 * 6 5 4 8 8 C 1.50706 * 119.84186 * 180.02562 * 7 6 5 9 9 N 1.46492 * 109.47089 * 89.99941 * 8 7 6 10 10 C 1.34782 * 119.99952 * 179.97438 * 9 8 7 11 11 O 1.21593 * 119.99750 * 0.02562 * 10 9 8 12 12 N 1.34780 * 120.00232 * 179.97438 * 10 9 8 13 13 C 1.39944 * 120.00015 * 175.36641 * 12 10 9 14 14 C 1.38850 * 120.06712 * 35.34395 * 13 12 10 15 15 C 1.38137 * 119.92240 * 179.97438 * 14 13 12 16 16 C 1.38252 * 120.07431 * 0.02562 * 15 14 13 17 17 C 1.38304 * 120.13951 * 0.02562 * 16 15 14 18 Xx 1.81002 * 119.96364 * 179.97438 * 17 16 15 19 18 F 8.83838 * 138.59028 * 136.21435 * 9 1 2 20 19 F 1.61000 * 90.00320 * 315.00038 * 18 17 16 21 20 F 1.61000 * 89.99680 * 135.00038 * 18 17 16 22 21 F 1.61001 * 89.99771 * 44.99966 * 18 17 16 23 22 F 1.60991 * 90.00128 * 224.99948 * 18 17 16 24 23 C 1.38091 * 120.07192 * 359.69713 * 17 16 15 25 24 C 1.38381 * 120.31986 * 359.97438 * 7 6 5 26 25 C 1.37916 * 120.15960 * 359.74156 * 25 7 6 27 26 H 1.07997 * 120.07776 * 359.95130 * 5 4 2 28 27 H 1.08002 * 119.91922 * 179.97438 * 6 5 4 29 28 H 1.09000 * 109.46680 * 210.00019 * 8 7 6 30 29 H 1.08997 * 109.46502 * 329.99648 * 8 7 6 31 30 H 0.97001 * 120.00421 * 0.02562 * 9 8 7 32 31 H 0.96998 * 119.99370 * 355.36417 * 12 10 9 33 32 H 1.07998 * 120.03758 * 359.95679 * 14 13 12 34 33 H 1.08006 * 119.95879 * 180.02562 * 15 14 13 35 34 H 1.08003 * 119.92930 * 179.97438 * 16 15 14 36 35 H 1.07993 * 120.03557 * 180.02562 * 24 17 16 37 36 H 1.08007 * 119.92236 * 180.02562 * 25 7 6 38 37 H 1.08004 * 120.08317 * 180.02562 * 26 25 7 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 1.8343 1.0591 0.0000 4 6 1.9606 -1.2776 0.0060 5 6 3.3578 -1.2814 0.0118 6 6 4.0407 -2.4797 0.0178 7 6 3.3455 -3.6762 0.0177 8 6 4.0990 -4.9813 0.0250 9 7 4.3364 -5.4004 1.4084 10 6 4.9973 -6.5476 1.6611 11 8 5.3969 -7.2343 0.7407 12 7 5.2162 -6.9329 2.9339 13 6 5.8158 -8.1697 3.1973 14 6 6.7992 -8.6608 2.3490 15 6 7.3893 -9.8817 2.6121 16 6 7.0015 -10.6147 3.7183 17 6 6.0215 -10.1287 4.5646 18 9 5.0708 -11.9502 7.2972 19 9 5.4678 -12.4239 5.1070 20 9 5.5659 -9.7613 6.9152 21 9 7.0623 -11.3839 6.3561 22 9 3.9715 -10.8013 5.6662 23 6 5.4316 -8.9063 4.3104 24 6 1.9617 -3.6801 0.0120 25 6 1.2654 -2.4896 0.0118 26 1 3.9016 -0.3484 0.0111 27 1 5.1207 -2.4842 0.0219 28 1 3.5124 -5.7423 -0.4897 29 1 5.0539 -4.8523 -0.4846 30 1 4.0173 -4.8527 2.1427 31 1 4.9582 -6.3530 3.6674 32 1 7.1021 -8.0890 1.4843 33 1 8.1546 -10.2641 1.9528 34 1 7.4642 -11.5692 3.9215 35 1 4.6667 -8.5272 4.9718 36 1 1.4256 -4.6177 0.0123 37 1 0.1854 -2.4941 0.0077 RHF calculation, no. of doubly occupied orbitals= 68 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 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 REAL300013493681.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:56:52 Heat of formation + Delta-G solvation = 277.300157 kcal Electronic energy + Delta-G solvation = -32840.919380 eV Core-core repulsion = 26979.472308 eV Total energy + Delta-G solvation = -5861.447073 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 363.091 amu Computer time = 21.10 seconds Orbital eigenvalues (eV) -43.56509 -43.52469 -42.89579 -42.70413 -42.57291 -41.63749 -39.89411 -38.90064 -36.87863 -35.75298 -35.08194 -32.48993 -32.08000 -31.48220 -30.37265 -30.14099 -26.35215 -23.82841 -23.71161 -22.01048 -21.69034 -21.40215 -19.33685 -18.63991 -18.34857 -17.47372 -16.65487 -15.98695 -15.89935 -15.55476 -15.07455 -14.97051 -14.79837 -14.48904 -14.37041 -14.29208 -14.18728 -13.96169 -13.46928 -13.41696 -13.32824 -13.26863 -13.20447 -13.13678 -13.05254 -12.97614 -12.90734 -12.63840 -12.52044 -12.40062 -12.36829 -12.18639 -11.82292 -11.52751 -11.43016 -11.16080 -11.13830 -10.87614 -10.48704 -10.28387 -10.09871 -9.67045 -9.23776 -8.48138 -8.19963 -7.84288 -7.70210 -7.46712 -4.21870 -3.86902 -2.54520 -0.15732 -0.10778 1.34839 1.90323 1.94867 2.19685 2.60333 3.29599 3.44666 3.62410 3.76828 4.04530 4.08700 4.18453 4.51420 4.67317 4.86655 5.03570 5.06383 5.09409 5.25445 5.31751 5.46860 5.49197 5.67546 5.87519 5.91329 5.94847 6.07266 6.08074 6.12849 6.49041 6.51645 6.87011 6.97295 7.23407 7.31566 7.50970 7.79925 10.29066 10.69743 Molecular weight = 363.09amu Principal moments of inertia in cm(-1) A = 0.018741 B = 0.001756 C = 0.001675 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1493.681544 B =15941.392192 C =16707.505597 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.516 3.484 3 O -0.684 6.684 4 C -0.118 4.118 5 C -0.089 4.089 6 C -0.115 4.115 7 C -0.135 4.135 8 C 0.186 3.814 9 N -0.723 5.723 10 C 0.706 3.294 11 O -0.569 6.569 12 N -0.681 5.681 13 C 0.228 3.772 14 C -0.103 4.103 15 C -0.046 4.046 16 C -0.127 4.127 17 C 0.388 3.612 18 F -0.012 7.012 19 F -0.121 7.121 20 F -0.187 7.187 21 F -0.240 7.240 22 F -0.219 7.219 23 C -0.155 4.155 24 C -0.115 4.115 25 C -0.089 4.089 26 H 0.129 0.871 27 H 0.116 0.884 28 H 0.077 0.923 29 H 0.077 0.923 30 H 0.405 0.595 31 H 0.419 0.581 32 H 0.180 0.820 33 H 0.182 0.818 34 H 0.177 0.823 35 H 0.181 0.819 36 H 0.116 0.884 37 H 0.129 0.871 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.616 -24.808 5.504 30.920 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 -0.600 6.600 2 C 0.351 3.649 3 O -0.600 6.600 4 C -0.120 4.120 5 C -0.108 4.108 6 C -0.134 4.134 7 C -0.136 4.136 8 C 0.064 3.936 9 N -0.377 5.377 10 C 0.407 3.593 11 O -0.446 6.446 12 N -0.329 5.329 13 C 0.130 3.870 14 C -0.123 4.123 15 C -0.064 4.064 16 C -0.146 4.146 17 C 0.380 3.620 18 F -0.012 7.012 19 F -0.121 7.121 20 F -0.186 7.186 21 F -0.237 7.237 22 F -0.216 7.216 23 C -0.175 4.175 24 C -0.134 4.134 25 C -0.107 4.107 26 H 0.147 0.853 27 H 0.134 0.866 28 H 0.095 0.905 29 H 0.096 0.904 30 H 0.240 0.760 31 H 0.256 0.744 32 H 0.197 0.803 33 H 0.199 0.801 34 H 0.194 0.806 35 H 0.198 0.802 36 H 0.134 0.866 37 H 0.147 0.853 Dipole moment (debyes) X Y Z Total from point charges 17.688 -24.927 4.557 30.903 hybrid contribution -0.687 -0.400 1.964 2.119 sum 17.001 -25.327 6.521 31.193 Atomic orbital electron populations 1.90729 1.17304 1.90281 1.61692 1.16747 0.86042 0.84848 0.77214 1.90728 1.73952 1.33629 1.61737 1.23002 0.94839 0.99756 0.94418 1.21498 0.94391 0.97694 0.97172 1.20945 0.99054 0.92007 1.01392 1.19641 0.93823 0.93449 1.06689 1.20142 0.99867 0.93457 0.80165 1.45407 1.59080 1.22645 1.10527 1.15832 0.79387 0.82164 0.81912 1.90950 1.55967 1.54926 1.42731 1.42692 1.64020 1.17383 1.08810 1.16881 0.92022 0.85967 0.92107 1.22053 0.92600 0.97043 1.00569 1.21319 0.99485 0.92794 0.92778 1.21875 0.95379 1.04869 0.92457 1.26104 0.96567 0.82272 0.57038 1.99966 1.90742 1.22672 1.87815 1.99956 1.20052 1.95170 1.96885 1.99915 1.93609 1.36642 1.88412 1.99924 1.52645 1.87782 1.83387 1.99927 1.61845 1.65146 1.94635 1.21265 1.04336 0.91223 1.00708 1.20959 0.93172 0.97962 1.01288 1.21504 1.00788 0.91322 0.97123 0.85318 0.86581 0.90468 0.90443 0.76037 0.74362 0.80266 0.80126 0.80597 0.80219 0.86578 0.85314 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 366. 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 -0.68 -23.68 17.25 -20.53 -0.35 -24.04 16 2 C 0.52 16.50 8.01 34.52 0.28 16.78 16 3 O -0.68 -23.64 17.25 -20.54 -0.35 -23.99 16 4 C -0.12 -2.88 5.87 -105.00 -0.62 -3.50 16 5 C -0.09 -1.82 9.60 -39.14 -0.38 -2.20 16 6 C -0.12 -1.74 9.68 -39.65 -0.38 -2.13 16 7 C -0.14 -1.81 5.26 -104.51 -0.55 -2.36 16 8 C 0.19 1.85 5.79 -5.20 -0.03 1.82 16 9 N -0.72 -5.62 5.55 -66.41 -0.37 -5.98 16 10 C 0.71 5.44 8.41 -86.91 -0.73 4.71 16 11 O -0.57 -5.86 13.79 5.28 0.07 -5.79 16 12 N -0.68 -3.20 5.34 -14.22 -0.08 -3.27 16 13 C 0.23 1.11 6.30 -83.69 -0.53 0.58 16 14 C -0.10 -0.40 8.70 -39.39 -0.34 -0.74 16 15 C -0.05 -0.09 10.04 -39.61 -0.40 -0.49 16 16 C -0.13 -0.53 8.62 -39.55 -0.34 -0.88 16 17 C 0.39 2.88 4.82 -39.61 -0.19 2.69 16 18 F -0.01 -0.18 16.65 2.25 0.04 -0.15 16 19 F -0.12 -1.52 15.31 2.25 0.03 -1.48 16 20 F -0.19 -2.56 15.30 2.25 0.03 -2.52 16 21 F -0.24 -3.20 15.30 2.25 0.03 -3.17 16 22 F -0.22 -3.04 15.32 2.25 0.03 -3.01 16 23 C -0.15 -0.89 8.54 -39.40 -0.34 -1.22 16 24 C -0.12 -1.77 9.68 -39.65 -0.38 -2.15 16 25 C -0.09 -1.83 9.60 -39.15 -0.38 -2.21 16 26 H 0.13 2.71 7.65 -52.49 -0.40 2.30 16 27 H 0.12 1.40 8.06 -52.49 -0.42 0.97 16 28 H 0.08 0.78 8.08 -51.93 -0.42 0.36 16 29 H 0.08 0.74 8.08 -51.93 -0.42 0.32 16 30 H 0.40 2.60 8.48 -40.82 -0.35 2.25 16 31 H 0.42 0.89 8.84 -40.82 -0.36 0.53 16 32 H 0.18 0.81 6.24 -52.49 -0.33 0.49 16 33 H 0.18 -0.27 8.06 -52.48 -0.42 -0.69 16 34 H 0.18 0.58 7.39 -52.48 -0.39 0.19 16 35 H 0.18 0.98 7.39 -52.49 -0.39 0.59 16 36 H 0.12 1.46 8.06 -52.48 -0.42 1.03 16 37 H 0.13 2.74 7.65 -52.48 -0.40 2.34 16 LS Contribution 349.92 15.07 5.27 5.27 Total: -1.00 -43.08 349.92 -5.66 -48.74 By element: Atomic # 1 Polarization: 15.42 SS G_CDS: -4.72 Total: 10.70 kcal Atomic # 6 Polarization: 14.00 SS G_CDS: -5.30 Total: 8.70 kcal Atomic # 7 Polarization: -8.81 SS G_CDS: -0.44 Total: -9.26 kcal Atomic # 8 Polarization: -53.18 SS G_CDS: -0.64 Total: -53.82 kcal Atomic # 9 Polarization: -10.50 SS G_CDS: 0.18 Total: -10.33 kcal Total LS contribution 5.27 Total: 5.27 kcal Total: -43.08 -5.66 -48.74 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. REAL300013493681.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 326.036 kcal (2) G-P(sol) polarization free energy of solvation -43.079 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 282.957 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.657 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.736 kcal (6) G-S(sol) free energy of system = (1) + (5) 277.300 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.10 seconds