Wall clock time and date at job start Wed Jan 15 2020 15:01:06 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 1.21284 * 1 3 3 C 1.50695 * 120.00522 * 2 1 4 Xx 1.81004 * 109.46681 * 0.02562 * 3 2 1 5 4 F 4.17169 * 69.38584 * 0.02562 * 2 1 3 6 5 F 1.61006 * 90.00142 * 134.99900 * 4 3 2 7 6 F 1.60998 * 89.99961 * 314.99480 * 4 3 2 8 7 F 1.61001 * 89.99693 * 224.99682 * 4 3 2 9 8 F 1.60989 * 90.00410 * 44.99939 * 4 3 2 10 9 N 1.34778 * 119.99647 * 179.72431 * 2 1 3 11 10 C 1.46503 * 119.99896 * 0.02562 * 10 2 1 12 11 C 1.52996 * 109.47052 * 174.85757 * 11 10 2 13 12 N 1.46503 * 112.85033 * 312.20124 * 12 11 10 14 13 C 1.34774 * 119.99941 * 295.32858 * 13 12 11 15 14 O 1.21592 * 120.00291 * 354.98777 * 14 13 12 16 15 C 1.47511 * 119.99808 * 174.98234 * 14 13 12 17 16 N 1.31168 * 122.58308 * 0.29614 * 16 14 13 18 17 S 1.56194 * 108.93979 * 179.97438 * 17 16 14 19 18 N 1.69338 * 97.39990 * 0.02562 * 18 17 16 20 19 C 1.30934 * 106.29589 * 359.74719 * 19 18 17 21 20 O 1.35789 * 123.73324 * 180.02562 * 20 19 18 22 21 C 1.53785 * 113.61492 * 83.50829 * 12 11 10 23 22 C 1.53779 * 87.08361 * 139.98143 * 22 12 11 24 23 C 1.53787 * 87.08211 * 334.56753 * 23 22 12 25 24 H 1.08999 * 109.46861 * 119.99646 * 3 2 1 26 25 H 1.08996 * 109.47239 * 240.00043 * 3 2 1 27 26 H 0.96996 * 120.00263 * 180.02562 * 10 2 1 28 27 H 1.08999 * 109.47247 * 294.86097 * 11 10 2 29 28 H 1.09008 * 109.46993 * 54.85920 * 11 10 2 30 29 H 0.96998 * 120.00000 * 115.33469 * 13 12 11 31 30 H 1.09002 * 113.61175 * 254.53214 * 22 12 11 32 31 H 1.08997 * 113.61105 * 25.42864 * 22 12 11 33 32 H 1.08997 * 113.61366 * 89.11177 * 23 22 12 34 33 H 1.08997 * 113.61469 * 220.02062 * 23 22 12 35 34 H 1.08996 * 113.61351 * 270.88670 * 24 23 22 36 35 H 1.08997 * 113.61681 * 139.97884 * 24 23 22 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 1.9664 1.3050 0.0000 4 9 -0.2559 3.9046 0.0017 5 9 1.6560 3.4204 1.1391 6 9 -0.0754 1.9413 -1.1376 7 9 1.6552 3.4208 -1.1378 8 9 -0.0747 1.9409 1.1393 9 7 1.8867 -1.1672 0.0056 10 6 1.1540 -2.4359 0.0112 11 6 2.1432 -3.5966 -0.1124 12 7 3.1221 -3.3981 -1.1842 13 6 2.7147 -3.3470 -2.4679 14 8 1.5493 -3.5561 -2.7448 15 6 3.6826 -3.0372 -3.5371 16 7 4.9517 -2.8089 -3.2966 17 16 5.6793 -2.5174 -4.6476 18 7 4.3315 -2.6776 -5.6601 19 6 3.3199 -2.9696 -4.8818 20 8 2.0560 -3.1759 -5.3334 21 6 2.7705 -4.0167 1.2273 22 6 2.6227 -5.4712 0.7507 23 6 1.4703 -4.9791 -0.1409 24 1 2.5930 1.3627 0.8900 25 1 2.5931 1.3627 -0.8899 26 1 2.8566 -1.1673 0.0060 27 1 0.5978 -2.5303 0.9438 28 1 0.4604 -2.4586 -0.8294 29 1 4.0634 -3.3036 -0.9700 30 1 3.8066 -3.6983 1.3432 31 1 2.1534 -3.7759 2.0929 32 1 3.4830 -5.8365 0.1900 33 1 2.3050 -6.1577 1.5354 34 1 0.4977 -5.0015 0.3506 35 1 1.4567 -5.4378 -1.1296 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 REAL300032853570.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 15:01:06 Heat of formation + Delta-G solvation = 300.528492 kcal Electronic energy + Delta-G solvation = -34026.212414 eV Core-core repulsion = 28197.676205 eV Total energy + Delta-G solvation = -5828.536209 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 17.45 seconds Orbital eigenvalues (eV) -43.39156 -43.26779 -42.60807 -42.48152 -41.99829 -40.97570 -39.90264 -38.76241 -37.03906 -35.20110 -33.27806 -32.22806 -30.98765 -29.98924 -27.75486 -26.03512 -25.56321 -23.01302 -21.49414 -20.96841 -19.24141 -18.99134 -18.17328 -17.71719 -16.90181 -16.73989 -16.64300 -15.62038 -15.38478 -14.69139 -14.63370 -14.49765 -14.14814 -14.06964 -13.71560 -13.64952 -13.54927 -13.35653 -13.06191 -13.02781 -12.84550 -12.80430 -12.74879 -12.58286 -12.47778 -12.18207 -11.94551 -11.83911 -11.77508 -11.50347 -11.24826 -11.13750 -10.97671 -10.77493 -10.64400 -10.54553 -10.48865 -10.47484 -9.83121 -9.73232 -9.41127 -9.08075 -8.94088 -8.56403 -7.53582 -6.47828 -3.82871 -3.58804 -2.17888 1.40032 1.62115 1.96104 2.55591 3.16257 3.34213 3.39163 3.48373 3.57029 3.63372 4.08276 4.34108 4.35608 4.54282 4.65001 5.00294 5.19649 5.34813 5.44215 5.52762 5.60639 5.64950 5.73341 5.87408 5.98540 6.03266 6.08445 6.55349 6.56945 6.69138 7.25143 7.72419 8.39586 8.73114 9.33959 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.009319 B = 0.003844 C = 0.003111 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3004.000152 B = 7281.697572 C = 8997.867620 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.454 6.454 2 C 0.465 3.535 3 C 0.360 3.640 4 F -0.009 7.009 5 F -0.303 7.303 6 F -0.175 7.175 7 F -0.197 7.197 8 F -0.081 7.081 9 N -0.696 5.696 10 C 0.123 3.877 11 C 0.142 3.858 12 N -0.717 5.717 13 C 0.608 3.392 14 O -0.488 6.488 15 C -0.057 4.057 16 N -0.501 5.501 17 S 0.397 5.603 18 N -0.596 5.596 19 C 0.383 3.617 20 O -0.655 6.655 21 C -0.136 4.136 22 C -0.138 4.138 23 C -0.134 4.134 24 H 0.183 0.817 25 H 0.176 0.824 26 H 0.407 0.593 27 H 0.088 0.912 28 H 0.098 0.902 29 H 0.406 0.594 30 H 0.075 0.925 31 H 0.097 0.903 32 H 0.083 0.917 33 H 0.072 0.928 34 H 0.092 0.908 35 H 0.086 0.914 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.612 -0.055 18.981 20.099 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 -0.326 6.326 2 C 0.246 3.754 3 C 0.311 3.689 4 F -0.009 7.009 5 F -0.300 7.300 6 F -0.172 7.172 7 F -0.195 7.195 8 F -0.080 7.080 9 N -0.350 5.350 10 C 0.001 3.999 11 C 0.054 3.946 12 N -0.374 5.374 13 C 0.390 3.610 14 O -0.358 6.358 15 C -0.249 4.249 16 N -0.349 5.349 17 S 0.437 5.563 18 N -0.472 5.472 19 C 0.165 3.835 20 O -0.562 6.562 21 C -0.174 4.174 22 C -0.175 4.175 23 C -0.173 4.173 24 H 0.200 0.800 25 H 0.193 0.807 26 H 0.242 0.758 27 H 0.106 0.894 28 H 0.116 0.884 29 H 0.242 0.758 30 H 0.094 0.906 31 H 0.116 0.884 32 H 0.102 0.898 33 H 0.091 0.909 34 H 0.110 0.890 35 H 0.104 0.896 Dipole moment (debyes) X Y Z Total from point charges 6.122 0.092 18.079 19.088 hybrid contribution -0.784 0.324 0.469 0.969 sum 5.338 0.416 18.548 19.305 Atomic orbital electron populations 1.91037 1.12194 1.84852 1.44535 1.20250 0.90039 0.84682 0.80426 1.31015 0.69447 0.58222 1.10190 1.99967 1.25487 1.87424 1.87983 1.99926 1.59702 1.72378 1.97967 1.99919 1.95975 1.99562 1.21732 1.99917 1.46042 1.87700 1.85881 1.99947 1.82071 1.73790 1.52227 1.45528 1.10937 1.03833 1.74670 1.22068 0.94840 0.78718 1.04304 1.21493 0.90606 0.94030 0.88508 1.45642 1.10089 1.76947 1.04706 1.17054 0.86879 0.76622 0.80456 1.90838 1.17244 1.45997 1.81746 1.22856 0.89701 1.14742 0.97639 1.72058 1.11319 1.17181 1.34329 1.81551 1.25078 1.60865 0.88842 1.77597 1.01300 1.44151 1.24194 1.20880 0.92209 0.84669 0.85699 1.93968 1.11835 1.67994 1.82430 1.23300 1.01625 0.97139 0.95340 1.22814 0.99381 0.95894 0.99441 1.23206 0.98117 0.93965 1.01999 0.79997 0.80704 0.75776 0.89428 0.88384 0.75835 0.90589 0.88415 0.89838 0.90945 0.88967 0.89573 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 362. 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 -6.93 12.46 5.55 0.07 -6.86 16 2 C 0.46 4.69 7.15 -10.99 -0.08 4.61 16 3 C 0.36 2.57 5.47 36.00 0.20 2.76 16 4 F -0.01 -0.16 16.66 2.25 0.04 -0.12 16 5 F -0.30 -4.59 15.87 2.25 0.04 -4.55 16 6 F -0.18 -3.23 13.71 2.25 0.03 -3.20 16 7 F -0.20 -3.17 15.88 2.25 0.04 -3.13 16 8 F -0.08 -1.27 13.71 2.25 0.03 -1.24 16 9 N -0.70 -5.69 5.38 -60.29 -0.32 -6.01 16 10 C 0.12 1.29 4.89 -4.04 -0.02 1.27 16 11 C 0.14 1.41 0.64 -131.00 -0.08 1.32 16 12 N -0.72 -9.22 4.51 -47.88 -0.22 -9.44 16 13 C 0.61 12.24 7.36 -12.48 -0.09 12.15 16 14 O -0.49 -11.84 13.75 -13.00 -0.18 -12.02 16 15 C -0.06 -1.33 6.69 -83.92 -0.56 -1.89 16 16 N -0.50 -9.79 10.84 24.02 0.26 -9.53 16 17 S 0.40 7.94 24.20 -107.50 -2.60 5.34 16 18 N -0.60 -16.17 12.18 28.50 0.35 -15.82 16 19 C 0.38 11.19 8.19 -17.48 -0.14 11.05 16 20 O -0.66 -22.85 17.64 -37.37 -0.66 -23.51 16 21 C -0.14 -0.83 7.36 -25.92 -0.19 -1.02 16 22 C -0.14 -1.08 7.99 -25.92 -0.21 -1.29 16 23 C -0.13 -1.43 6.97 -25.91 -0.18 -1.61 16 24 H 0.18 0.23 7.65 -51.93 -0.40 -0.17 16 25 H 0.18 0.68 7.65 -51.93 -0.40 0.28 16 26 H 0.41 2.02 8.09 -40.82 -0.33 1.69 16 27 H 0.09 0.74 7.92 -51.93 -0.41 0.33 16 28 H 0.10 1.48 7.28 -51.92 -0.38 1.10 16 29 H 0.41 4.39 8.16 -40.82 -0.33 4.05 16 30 H 0.08 0.37 8.09 -51.93 -0.42 -0.05 16 31 H 0.10 0.45 7.95 -51.93 -0.41 0.04 16 32 H 0.08 0.73 8.14 -51.93 -0.42 0.31 16 33 H 0.07 0.47 8.14 -51.93 -0.42 0.05 16 34 H 0.09 0.84 8.10 -51.93 -0.42 0.42 16 35 H 0.09 1.24 7.30 -51.93 -0.38 0.86 16 LS Contribution 333.96 15.07 5.03 5.03 Total: -1.00 -44.62 333.96 -4.19 -48.81 By element: Atomic # 1 Polarization: 13.63 SS G_CDS: -4.73 Total: 8.91 kcal Atomic # 6 Polarization: 28.72 SS G_CDS: -1.36 Total: 27.36 kcal Atomic # 7 Polarization: -40.87 SS G_CDS: 0.07 Total: -40.80 kcal Atomic # 8 Polarization: -41.62 SS G_CDS: -0.77 Total: -42.39 kcal Atomic # 9 Polarization: -12.42 SS G_CDS: 0.17 Total: -12.25 kcal Atomic # 16 Polarization: 7.94 SS G_CDS: -2.60 Total: 5.34 kcal Total LS contribution 5.03 Total: 5.03 kcal Total: -44.62 -4.19 -48.81 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. REAL300032853570.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 349.338 kcal (2) G-P(sol) polarization free energy of solvation -44.624 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 304.714 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.186 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.810 kcal (6) G-S(sol) free energy of system = (1) + (5) 300.528 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.46 seconds