Wall clock time and date at job start Wed Jan 15 2020 12:57:38 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 7 6 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 8 7 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 9 8 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.47015 * 125.65208 * 180.30929 * 10 2 1 12 11 C 1.54324 * 107.27499 * 181.02629 * 11 10 2 13 12 C 1.55152 * 102.93939 * 22.19221 * 12 11 10 14 13 C 1.52997 * 111.00774 * 206.42533 * 13 12 11 15 14 N 1.46503 * 109.47180 * 293.55063 * 14 13 12 16 15 C 1.34774 * 120.00536 * 179.97438 * 15 14 13 17 16 O 1.21596 * 119.99762 * 359.97438 * 16 15 14 18 17 C 1.47503 * 120.00527 * 179.97438 * 16 15 14 19 18 N 1.31183 * 122.57796 * 0.29207 * 18 16 15 20 19 S 1.56194 * 108.93766 * 179.97438 * 19 18 16 21 20 N 1.69348 * 97.39810 * 359.97438 * 20 19 18 22 21 C 1.30929 * 106.29682 * 359.75541 * 21 20 19 23 22 O 1.35795 * 123.73302 * 179.97438 * 22 21 20 24 23 C 1.47426 * 125.64505 * 0.02562 * 10 2 1 25 24 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 26 25 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 27 26 H 1.09009 * 109.88261 * 300.44398 * 11 10 2 28 27 H 1.09000 * 109.88093 * 61.60348 * 11 10 2 29 28 H 1.09002 * 110.71997 * 140.55246 * 12 11 10 30 29 H 1.08996 * 110.71601 * 263.82979 * 12 11 10 31 30 H 1.09007 * 111.00871 * 82.61271 * 13 12 11 32 31 H 1.08998 * 109.46906 * 53.54030 * 14 13 12 33 32 H 1.08994 * 109.47815 * 173.55026 * 14 13 12 34 33 H 0.97008 * 119.99676 * 359.97438 * 15 14 13 35 34 H 1.09001 * 110.65927 * 274.74014 * 24 10 2 36 35 H 1.08996 * 110.18005 * 37.13002 * 24 10 2 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 1.6549 3.4209 1.1379 6 9 -0.0747 1.9407 -1.1394 7 9 1.6557 3.4205 -1.1390 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1671 0.0057 10 6 3.3498 -1.3118 0.0128 11 6 3.6610 -2.8232 -0.0088 12 6 2.3634 -3.4366 -0.5980 13 6 2.1762 -4.8802 -0.1270 14 7 3.2360 -5.7195 -0.6915 15 6 3.2738 -7.0371 -0.4106 16 8 2.4285 -7.5292 0.3118 17 6 4.3406 -7.8822 -0.9795 18 7 5.2804 -7.4036 -1.7596 19 16 6.2356 -8.5675 -2.1752 20 7 5.4496 -9.8069 -1.3302 21 6 4.4316 -9.2500 -0.7239 22 8 3.5556 -9.9308 0.0591 23 6 1.2790 -2.5102 0.0117 24 1 2.5930 1.3630 0.8901 25 1 2.5930 1.3630 -0.8899 26 1 3.7740 -0.8333 -0.8700 27 1 3.7624 -0.8612 0.9155 28 1 4.5140 -3.0321 -0.6545 29 1 3.8395 -3.1946 1.0002 30 1 2.3637 -3.3801 -1.6866 31 1 2.2251 -4.9164 0.9613 32 1 1.2056 -5.2480 -0.4596 33 1 3.9106 -5.3268 -1.2675 34 1 1.0432 -2.8211 1.0295 35 1 0.3811 -2.5194 -0.6062 RHF calculation, no. of doubly occupied orbitals= 66 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300032003445.mol2 36 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 12:57:38 Heat of formation + Delta-G solvation = 277.341314 kcal Electronic energy + Delta-G solvation = -32206.291470 eV Core-core repulsion = 26376.749790 eV Total energy + Delta-G solvation = -5829.541680 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 27.78 seconds Orbital eigenvalues (eV) -43.38354 -43.21140 -42.91719 -42.81989 -42.59328 -41.22962 -39.59356 -38.63139 -37.46329 -35.03732 -33.02468 -32.31311 -30.71881 -30.19988 -29.77495 -26.61947 -24.72851 -23.96880 -21.18622 -20.74637 -20.25115 -19.00409 -18.53305 -17.73671 -17.61417 -16.89961 -16.57824 -16.04496 -15.28230 -15.23571 -14.60164 -14.54752 -14.16655 -14.01834 -13.91023 -13.64818 -13.58699 -13.57890 -13.55226 -13.29483 -13.17201 -13.06570 -12.97063 -12.77907 -12.72680 -12.70020 -12.41776 -12.38318 -12.35588 -11.99629 -11.58439 -11.51812 -11.43662 -11.36296 -10.92793 -10.77024 -10.47957 -10.42413 -10.15666 -9.78989 -9.43771 -9.05560 -8.81268 -8.50443 -7.49741 -6.42921 -4.16270 -3.62565 -2.74246 1.12832 1.31738 1.47550 2.62400 2.66060 2.94960 3.05227 3.25231 3.42248 3.50257 3.62923 3.95054 4.11776 4.32761 4.46095 4.55552 4.58219 4.83724 4.98699 5.00376 5.09977 5.29367 5.38463 5.54465 5.68096 5.85630 6.05568 6.12399 6.62703 6.67197 6.71327 7.82735 8.44481 8.81894 9.37806 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.027129 B = 0.001802 C = 0.001740 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1031.847568 B =15538.190971 C =16087.079805 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.452 6.452 2 C 0.479 3.521 3 C 0.391 3.609 4 F -0.139 7.139 5 F -0.213 7.213 6 F -0.123 7.123 7 F -0.210 7.210 8 F -0.125 7.125 9 N -0.603 5.603 10 C 0.073 3.927 11 C -0.127 4.127 12 C -0.112 4.112 13 C 0.134 3.866 14 N -0.731 5.731 15 C 0.606 3.394 16 O -0.501 6.501 17 C -0.054 4.054 18 N -0.500 5.500 19 S 0.392 5.608 20 N -0.597 5.597 21 C 0.383 3.617 22 O -0.658 6.658 23 C 0.119 3.881 24 H 0.189 0.811 25 H 0.189 0.811 26 H 0.084 0.916 27 H 0.085 0.915 28 H 0.097 0.903 29 H 0.091 0.909 30 H 0.100 0.900 31 H 0.072 0.928 32 H 0.073 0.927 33 H 0.403 0.597 34 H 0.090 0.910 35 H 0.094 0.906 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.817 22.983 -1.406 23.341 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 -0.323 6.323 2 C 0.263 3.737 3 C 0.345 3.655 4 F -0.139 7.139 5 F -0.212 7.212 6 F -0.121 7.121 7 F -0.208 7.208 8 F -0.123 7.123 9 N -0.339 5.339 10 C -0.049 4.049 11 C -0.165 4.165 12 C -0.132 4.132 13 C 0.009 3.991 14 N -0.388 5.388 15 C 0.388 3.612 16 O -0.372 6.372 17 C -0.246 4.246 18 N -0.347 5.347 19 S 0.432 5.568 20 N -0.473 5.473 21 C 0.166 3.834 22 O -0.565 6.565 23 C -0.002 4.002 24 H 0.206 0.794 25 H 0.206 0.794 26 H 0.103 0.897 27 H 0.104 0.896 28 H 0.116 0.884 29 H 0.110 0.890 30 H 0.119 0.881 31 H 0.090 0.910 32 H 0.091 0.909 33 H 0.238 0.762 34 H 0.108 0.892 35 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges 3.684 22.256 -1.638 22.618 hybrid contribution -1.315 1.171 0.535 1.840 sum 2.369 23.427 -1.103 23.572 Atomic orbital electron populations 1.91063 1.11854 1.84392 1.45040 1.19748 0.89392 0.83578 0.80996 1.31237 0.65241 0.57700 1.11315 1.99999 1.67581 1.46387 1.99975 1.99923 1.47735 1.79204 1.94288 1.99920 1.75038 1.41247 1.95933 1.99923 1.47553 1.78999 1.94372 1.99920 1.75427 1.41151 1.95799 1.48413 1.08580 1.04330 1.72607 1.22627 0.78620 1.00715 1.02921 1.22769 0.98523 0.91217 1.03965 1.22692 0.94381 0.94300 1.01820 1.21081 0.92273 0.86803 0.98938 1.45750 1.31299 1.08221 1.53489 1.17023 0.83574 0.80430 0.80181 1.90828 1.38060 1.72732 1.35622 1.22857 0.99135 0.96874 1.05737 1.72066 1.09600 1.37360 1.15645 1.81499 1.34647 0.91499 1.49155 1.77566 1.19721 1.21101 1.28915 1.20868 0.87907 0.87206 0.87449 1.93951 1.45780 1.69626 1.47153 1.22510 0.97000 0.77555 1.03134 0.79430 0.79425 0.89735 0.89639 0.88442 0.88991 0.88149 0.91003 0.90898 0.76187 0.89150 0.88719 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 609. 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 -0.45 -4.76 12.72 5.55 0.07 -4.69 16 2 C 0.48 2.33 7.17 -10.98 -0.08 2.25 16 3 C 0.39 0.74 4.66 36.01 0.17 0.91 16 4 F -0.14 -2.37 16.66 2.25 0.04 -2.33 16 5 F -0.21 -2.47 15.87 2.25 0.04 -2.43 16 6 F -0.12 -1.64 13.72 2.25 0.03 -1.61 16 7 F -0.21 -2.42 15.88 2.25 0.04 -2.39 16 8 F -0.12 -1.67 13.70 2.25 0.03 -1.64 16 9 N -0.60 -1.72 3.32 -170.39 -0.57 -2.29 16 10 C 0.07 -0.02 6.48 -3.07 -0.02 -0.04 16 11 C -0.13 -0.33 6.12 -24.90 -0.15 -0.48 16 12 C -0.11 -0.55 3.12 -88.37 -0.28 -0.83 16 13 C 0.13 1.32 5.12 -4.04 -0.02 1.30 16 14 N -0.73 -10.30 5.40 -61.36 -0.33 -10.64 16 15 C 0.61 13.16 7.81 -12.49 -0.10 13.06 16 16 O -0.50 -12.98 15.72 -13.01 -0.20 -13.18 16 17 C -0.05 -1.31 6.69 -83.92 -0.56 -1.87 16 18 N -0.50 -10.34 10.83 24.03 0.26 -10.08 16 19 S 0.39 8.10 24.20 -107.50 -2.60 5.50 16 20 N -0.60 -16.45 12.18 28.50 0.35 -16.10 16 21 C 0.38 11.46 8.19 -17.49 -0.14 11.31 16 22 O -0.66 -23.19 17.64 -37.39 -0.66 -23.85 16 23 C 0.12 0.56 6.38 -2.42 -0.02 0.54 16 24 H 0.19 -0.61 7.65 -51.92 -0.40 -1.01 16 25 H 0.19 -0.62 7.65 -51.93 -0.40 -1.01 16 26 H 0.08 -0.23 8.14 -51.92 -0.42 -0.66 16 27 H 0.09 -0.22 8.14 -51.93 -0.42 -0.64 16 28 H 0.10 0.22 8.14 -51.93 -0.42 -0.20 16 29 H 0.09 0.32 8.01 -51.93 -0.42 -0.10 16 30 H 0.10 0.46 8.14 -51.93 -0.42 0.03 16 31 H 0.07 0.74 8.11 -51.93 -0.42 0.32 16 32 H 0.07 0.80 8.14 -51.93 -0.42 0.38 16 33 H 0.40 4.81 7.83 -40.82 -0.32 4.49 16 34 H 0.09 0.43 8.03 -51.93 -0.42 0.02 16 35 H 0.09 0.55 8.03 -51.93 -0.42 0.13 16 LS Contribution 335.61 15.07 5.06 5.06 Total: -1.00 -48.21 335.61 -4.55 -52.77 By element: Atomic # 1 Polarization: 6.64 SS G_CDS: -4.90 Total: 1.74 kcal Atomic # 6 Polarization: 27.35 SS G_CDS: -1.20 Total: 26.15 kcal Atomic # 7 Polarization: -38.82 SS G_CDS: -0.29 Total: -39.11 kcal Atomic # 8 Polarization: -40.92 SS G_CDS: -0.79 Total: -41.71 kcal Atomic # 9 Polarization: -10.57 SS G_CDS: 0.17 Total: -10.40 kcal Atomic # 16 Polarization: 8.10 SS G_CDS: -2.60 Total: 5.50 kcal Total LS contribution 5.06 Total: 5.06 kcal Total: -48.21 -4.55 -52.77 kcal The number of atoms in the molecule is 35 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. REAL300032003445.mol2 36 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 330.110 kcal (2) G-P(sol) polarization free energy of solvation -48.214 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 281.895 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.554 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.768 kcal (6) G-S(sol) free energy of system = (1) + (5) 277.341 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.78 seconds