Wall clock time and date at job start Wed Jan 15 2020 11:07:30 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 C 2 2 C 1.52999 * 1 3 3 N 1.46498 * 109.47070 * 2 1 4 4 C 1.34776 * 120.00483 * 275.00285 * 3 2 1 5 5 O 1.21287 * 119.99419 * 359.97438 * 4 3 2 6 6 C 1.50700 * 120.00582 * 180.02562 * 4 3 2 7 Xx 1.80995 * 109.47203 * 179.97438 * 6 4 3 8 7 F 6.49543 * 100.95523 * 316.68424 * 2 1 3 9 8 F 1.60993 * 90.00356 * 44.99842 * 7 6 4 10 9 F 1.61007 * 89.99778 * 224.99754 * 7 6 4 11 10 F 1.61000 * 89.99974 * 134.99734 * 7 6 4 12 11 F 1.61000 * 90.00025 * 314.99734 * 7 6 4 13 12 C 1.52996 * 109.47038 * 120.00236 * 2 1 3 14 13 C 1.53942 * 113.74379 * 78.31967 * 13 2 1 15 14 N 1.47586 * 86.11516 * 137.95289 * 14 13 2 16 15 C 1.34771 * 134.48823 * 155.36202 * 15 14 13 17 16 O 1.21599 * 120.00322 * 359.97438 * 16 15 14 18 17 C 1.47515 * 119.99709 * 179.97438 * 16 15 14 19 18 N 1.31167 * 122.58213 * 0.29431 * 18 16 15 20 19 S 1.56191 * 108.94217 * 179.97438 * 19 18 16 21 20 N 1.69342 * 97.39602 * 359.97438 * 20 19 18 22 21 C 1.30927 * 106.29812 * 359.75496 * 21 20 19 23 22 O 1.35791 * 123.73548 * 179.97438 * 22 21 20 24 23 C 1.47577 * 91.01685 * 335.36002 * 15 14 13 25 24 H 1.08997 * 109.47506 * 179.97438 * 1 2 3 26 25 H 1.09000 * 109.47187 * 299.96746 * 1 2 3 27 26 H 1.09004 * 109.47209 * 59.96698 * 1 2 3 28 27 H 1.08999 * 109.46954 * 240.00012 * 2 1 3 29 28 H 0.97007 * 120.00146 * 94.99775 * 3 2 1 30 29 H 1.09001 * 109.46497 * 299.99458 * 6 4 3 31 30 H 1.08996 * 109.47243 * 59.99227 * 6 4 3 32 31 H 1.09003 * 112.94141 * 306.58314 * 13 2 1 33 32 H 1.08997 * 113.76920 * 252.25174 * 14 13 2 34 33 H 1.08997 * 113.76710 * 23.65015 * 14 13 2 35 34 H 1.09002 * 113.77166 * 270.34216 * 24 15 14 36 35 H 1.08997 * 113.76978 * 138.93834 * 24 15 14 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 6 1.5300 0.0000 0.0000 3 7 2.0183 1.3812 0.0000 4 6 2.1470 2.0506 -1.1627 5 8 1.8589 1.5092 -2.2091 6 6 2.6499 3.4712 -1.1628 7 9 2.7644 4.6398 -4.3748 8 9 1.2529 3.4671 -3.1418 9 9 4.1697 4.7118 -2.5837 10 9 2.0313 5.4686 -2.3857 11 9 3.3912 2.7102 -3.3398 12 6 2.0400 -0.7213 1.2492 13 6 1.9776 -2.2561 1.1476 14 7 3.3098 -2.2519 1.7827 15 6 4.0082 -3.1394 2.5183 16 8 3.5266 -4.2248 2.7800 17 6 5.3568 -2.7939 3.0060 18 7 5.9224 -1.6365 2.7586 19 16 7.3365 -1.6113 3.4212 20 7 7.2899 -3.1648 4.0937 21 6 6.1258 -3.6699 3.7713 22 8 5.7166 -4.9130 4.1337 23 6 3.5701 -0.8859 1.2886 24 1 -0.3634 -1.0276 -0.0005 25 1 -0.3633 0.5133 0.8903 26 1 -0.3634 0.5144 -0.8897 27 1 1.8933 -0.5138 -0.8900 28 1 2.2490 1.8141 0.8369 29 1 1.9776 4.0945 -0.5732 30 1 3.6491 3.5029 -0.7286 31 1 1.6175 -0.3233 2.1718 32 1 1.1988 -2.7058 1.7634 33 1 1.9803 -2.6290 0.1234 34 1 4.0406 -0.8563 0.3058 35 1 4.0627 -0.2417 2.0169 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 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 REAL300030979958.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 11:07:30 Heat of formation + Delta-G solvation = 315.550374 kcal Electronic energy + Delta-G solvation = -32922.757351 eV Core-core repulsion = 27094.872540 eV Total energy + Delta-G solvation = -5827.884811 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 15.54 seconds Orbital eigenvalues (eV) -43.64620 -43.53665 -42.85405 -42.66900 -42.29600 -41.08418 -40.02546 -38.57077 -37.00006 -35.78083 -32.83353 -32.43036 -30.11089 -29.66336 -28.75289 -26.45775 -25.17785 -23.69888 -21.54365 -21.13137 -19.68660 -18.54465 -18.34773 -17.69732 -17.31837 -16.81800 -16.34450 -15.67819 -15.44872 -14.93715 -14.59448 -14.40476 -14.28381 -14.05703 -13.92870 -13.83280 -13.35512 -13.29759 -13.22591 -13.11280 -13.06082 -12.90417 -12.79721 -12.74628 -12.63932 -12.40541 -12.24404 -12.11544 -12.07845 -12.00259 -11.50052 -11.47243 -11.28557 -11.04597 -11.01531 -10.80249 -10.41443 -10.39046 -10.12378 -10.02219 -9.33945 -9.04222 -8.53053 -8.43036 -7.49149 -6.41965 -4.07336 -3.83826 -2.42617 1.32017 1.48520 1.64276 2.59950 3.04149 3.15899 3.27251 3.36308 3.36580 3.47875 4.00017 4.17177 4.50493 4.58096 4.68991 4.86730 4.99877 5.07586 5.23343 5.34845 5.35516 5.53470 5.56214 5.63284 5.71474 5.96094 5.99697 6.26405 6.27795 6.70884 6.95321 7.91954 8.43143 8.81810 9.38214 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.014824 B = 0.002512 C = 0.002240 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1888.316976 B =11144.175284 C =12499.221462 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.166 4.166 2 C 0.157 3.843 3 N -0.701 5.701 4 C 0.467 3.533 5 O -0.454 6.454 6 C 0.356 3.644 7 F -0.001 7.001 8 F -0.077 7.077 9 F -0.197 7.197 10 F -0.292 7.292 11 F -0.192 7.192 12 C -0.142 4.142 13 C 0.125 3.875 14 N -0.643 5.643 15 C 0.628 3.372 16 O -0.499 6.499 17 C -0.047 4.047 18 N -0.495 5.495 19 S 0.387 5.613 20 N -0.597 5.597 21 C 0.384 3.616 22 O -0.658 6.658 23 C 0.124 3.876 24 H 0.078 0.922 25 H 0.063 0.937 26 H 0.065 0.935 27 H 0.103 0.897 28 H 0.410 0.590 29 H 0.183 0.817 30 H 0.177 0.823 31 H 0.112 0.888 32 H 0.086 0.914 33 H 0.084 0.916 34 H 0.079 0.921 35 H 0.092 0.908 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.107 19.978 -7.566 24.556 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 -0.224 4.224 2 C 0.054 3.946 3 N -0.355 5.355 4 C 0.249 3.751 5 O -0.325 6.325 6 C 0.307 3.693 7 F -0.001 7.001 8 F -0.076 7.076 9 F -0.196 7.196 10 F -0.289 7.289 11 F -0.188 7.188 12 C -0.162 4.162 13 C 0.001 3.999 14 N -0.382 5.382 15 C 0.413 3.587 16 O -0.370 6.370 17 C -0.240 4.240 18 N -0.341 5.341 19 S 0.427 5.573 20 N -0.472 5.472 21 C 0.166 3.834 22 O -0.565 6.565 23 C 0.001 3.999 24 H 0.096 0.904 25 H 0.082 0.918 26 H 0.084 0.916 27 H 0.121 0.879 28 H 0.245 0.755 29 H 0.200 0.800 30 H 0.195 0.805 31 H 0.130 0.870 32 H 0.104 0.896 33 H 0.102 0.898 34 H 0.097 0.903 35 H 0.110 0.890 Dipole moment (debyes) X Y Z Total from point charges -11.208 19.540 -7.804 23.840 hybrid contribution -0.910 -0.364 -0.441 1.075 sum -12.118 19.176 -8.245 24.136 Atomic orbital electron populations 1.22204 0.93666 1.03713 1.02841 1.21286 0.94944 0.78638 0.99683 1.45824 1.67351 1.15319 1.07045 1.20293 0.81155 0.87421 0.86263 1.91051 1.45693 1.66304 1.29498 1.31009 1.08863 0.91602 0.37777 1.99968 1.79846 1.99603 1.20692 1.99948 1.82268 1.29667 1.95766 1.99916 1.79456 1.98894 1.41310 1.99927 1.95546 1.43853 1.89542 1.99917 1.35217 1.89974 1.93686 1.23685 0.97819 0.96575 0.98129 1.22969 0.86165 0.92184 0.98554 1.49695 1.18269 1.17223 1.53032 1.16725 0.82406 0.82278 0.77241 1.90834 1.68363 1.21155 1.56621 1.22793 0.99199 0.92464 1.09511 1.72155 1.13661 1.24979 1.23355 1.81498 1.12891 1.21579 1.41375 1.77567 1.25156 1.05846 1.38657 1.20862 0.84809 0.92469 0.85268 1.93950 1.79075 1.13467 1.70005 1.23067 0.93293 0.83634 0.99952 0.90358 0.91753 0.91602 0.87855 0.75464 0.79973 0.80526 0.86982 0.89558 0.89772 0.90252 0.89013 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 331. 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 -0.17 -0.70 9.44 37.16 0.35 -0.35 16 2 C 0.16 0.74 2.29 -67.93 -0.16 0.59 16 3 N -0.70 -1.49 4.94 -53.81 -0.27 -1.75 16 4 C 0.47 2.10 7.12 -10.99 -0.08 2.02 16 5 O -0.45 -4.49 12.13 5.55 0.07 -4.43 16 6 C 0.36 0.77 5.47 36.01 0.20 0.97 16 7 F 0.00 -0.02 16.66 2.25 0.04 0.02 16 8 F -0.08 -0.94 13.71 2.25 0.03 -0.90 16 9 F -0.20 -2.35 15.88 2.25 0.04 -2.31 16 10 F -0.29 -3.45 15.87 2.25 0.04 -3.41 16 11 F -0.19 -2.60 13.71 2.25 0.03 -2.57 16 12 C -0.14 -0.94 3.36 -89.70 -0.30 -1.24 16 13 C 0.12 1.33 8.30 -2.97 -0.02 1.30 16 14 N -0.64 -10.40 3.61 -179.61 -0.65 -11.04 16 15 C 0.63 14.76 8.04 -12.48 -0.10 14.66 16 16 O -0.50 -13.82 16.45 -13.01 -0.21 -14.03 16 17 C -0.05 -1.21 6.68 -83.92 -0.56 -1.77 16 18 N -0.49 -10.49 9.33 24.03 0.22 -10.27 16 19 S 0.39 8.14 24.20 -107.50 -2.60 5.54 16 20 N -0.60 -16.76 12.18 28.50 0.35 -16.42 16 21 C 0.38 11.75 8.19 -17.49 -0.14 11.61 16 22 O -0.66 -23.67 17.64 -37.37 -0.66 -24.33 16 23 C 0.12 1.32 7.17 -2.97 -0.02 1.30 16 24 H 0.08 0.34 8.09 -51.93 -0.42 -0.08 16 25 H 0.06 0.19 8.14 -51.93 -0.42 -0.23 16 26 H 0.06 0.36 8.14 -51.93 -0.42 -0.06 16 27 H 0.10 0.69 7.48 -51.93 -0.39 0.30 16 28 H 0.41 -0.64 8.60 -40.82 -0.35 -0.99 16 29 H 0.18 -0.53 7.65 -51.93 -0.40 -0.93 16 30 H 0.18 -0.37 7.65 -51.93 -0.40 -0.77 16 31 H 0.11 0.59 8.14 -51.93 -0.42 0.17 16 32 H 0.09 0.91 8.14 -51.93 -0.42 0.49 16 33 H 0.08 0.80 8.03 -51.93 -0.42 0.38 16 34 H 0.08 0.82 8.10 -51.93 -0.42 0.40 16 35 H 0.09 1.00 7.32 -51.93 -0.38 0.62 16 LS Contribution 337.83 15.07 5.09 5.09 Total: -1.00 -48.25 337.83 -4.19 -52.44 By element: Atomic # 1 Polarization: 4.15 SS G_CDS: -4.86 Total: -0.71 kcal Atomic # 6 Polarization: 29.93 SS G_CDS: -0.84 Total: 29.09 kcal Atomic # 7 Polarization: -39.14 SS G_CDS: -0.34 Total: -39.48 kcal Atomic # 8 Polarization: -41.98 SS G_CDS: -0.81 Total: -42.79 kcal Atomic # 9 Polarization: -9.35 SS G_CDS: 0.17 Total: -9.18 kcal Atomic # 16 Polarization: 8.14 SS G_CDS: -2.60 Total: 5.54 kcal Total LS contribution 5.09 Total: 5.09 kcal Total: -48.25 -4.19 -52.44 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. REAL300030979958.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 367.987 kcal (2) G-P(sol) polarization free energy of solvation -48.248 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 319.739 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.189 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.437 kcal (6) G-S(sol) free energy of system = (1) + (5) 315.550 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.54 seconds