Wall clock time and date at job start Thu Jan 16 2020 19:34:07 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 1.21285 * 1 3 3 C 1.50706 * 119.99543 * 2 1 4 Xx 1.81004 * 109.47083 * 359.97438 * 3 2 1 5 4 F 4.17186 * 69.37994 * 359.97438 * 2 1 3 6 5 F 1.61004 * 89.99862 * 314.99955 * 4 3 2 7 6 F 1.61002 * 89.99865 * 135.00168 * 4 3 2 8 7 F 1.60995 * 90.00204 * 45.00189 * 4 3 2 9 8 F 1.61002 * 90.00023 * 225.00285 * 4 3 2 10 9 N 1.34772 * 120.00336 * 179.72317 * 2 1 3 11 10 C 1.46493 * 119.99930 * 359.97438 * 10 2 1 12 11 C 1.53001 * 109.47105 * 174.96875 * 11 10 2 13 12 H 1.09001 * 109.87223 * 54.96181 * 12 11 10 14 13 C 1.54323 * 109.88553 * 293.94730 * 12 11 10 15 14 C 1.55156 * 102.93949 * 218.38679 * 14 12 11 16 15 C 1.54907 * 101.58449 * 35.50281 * 15 14 12 17 16 N 1.47022 * 109.88653 * 175.97242 * 12 11 10 18 17 C 1.34775 * 125.82441 * 298.41280 * 17 12 11 19 18 O 1.21593 * 120.00131 * 4.60196 * 18 17 12 20 19 C 1.47509 * 120.00004 * 184.60251 * 18 17 12 21 20 N 1.31170 * 122.58254 * 0.28837 * 20 18 17 22 21 S 1.56191 * 108.93831 * 179.97438 * 21 20 18 23 22 N 1.69338 * 97.40262 * 0.02562 * 22 21 20 24 23 C 1.30927 * 106.29666 * 359.75109 * 23 22 21 25 24 O 1.35788 * 123.74180 * 180.02562 * 24 23 22 26 25 H 1.08996 * 109.46970 * 119.99509 * 3 2 1 27 26 H 1.09000 * 109.47005 * 239.99864 * 3 2 1 28 27 H 0.97005 * 119.99899 * 180.02562 * 10 2 1 29 28 H 1.08993 * 109.47857 * 294.97515 * 11 10 2 30 29 H 1.09008 * 109.46931 * 54.97743 * 11 10 2 31 30 H 1.08997 * 110.71645 * 336.74793 * 14 12 11 32 31 H 1.08997 * 110.71838 * 100.02543 * 14 12 11 33 32 H 1.09006 * 111.00282 * 153.57606 * 15 14 12 34 33 H 1.09003 * 111.00721 * 277.42246 * 15 14 12 35 34 H 1.09004 * 110.37154 * 81.82527 * 16 15 14 36 35 H 1.09002 * 110.36740 * 204.15334 * 16 15 14 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 1.2129 0.0000 0.0000 3 6 1.9663 1.3052 0.0000 4 9 -0.2563 3.9046 -0.0017 5 9 -0.0749 1.9407 -1.1394 6 9 1.6548 3.4210 1.1378 7 9 -0.0757 1.9414 1.1375 8 9 1.6556 3.4205 -1.1391 9 7 1.8868 -1.1671 0.0056 10 6 1.1544 -2.4358 0.0123 11 6 2.1438 -3.5965 -0.1087 12 1 2.8942 -3.5274 0.6789 13 6 2.8291 -3.5602 -1.4910 14 6 2.9277 -5.0616 -1.8694 15 6 1.6137 -5.6207 -1.2691 16 7 1.4280 -4.8766 -0.0062 17 6 0.7192 -5.3010 1.0586 18 8 0.5618 -4.5677 2.0157 19 6 0.1343 -6.6552 1.0630 20 7 0.2770 -7.4896 0.0610 21 16 -0.4653 -8.8212 0.4006 22 7 -1.0366 -8.3689 1.9292 23 6 -0.6088 -7.1487 2.1350 24 8 -0.8668 -6.4394 3.2638 25 1 2.5928 1.3630 0.8900 26 1 2.5929 1.3630 -0.8900 27 1 2.8568 -1.1670 0.0060 28 1 0.5973 -2.5289 0.9445 29 1 0.4616 -2.4598 -0.8289 30 1 2.2149 -3.0203 -2.2117 31 1 3.8213 -3.1149 -1.4179 32 1 2.9490 -5.1912 -2.9515 33 1 3.7979 -5.5254 -1.4048 34 1 0.7790 -5.4367 -1.9455 35 1 1.7122 -6.6875 -1.0681 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 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 REAL300033275832.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:34:07 Heat of formation + Delta-G solvation = 289.652016 kcal Electronic energy + Delta-G solvation = -33218.894400 eV Core-core repulsion = 27389.886552 eV Total energy + Delta-G solvation = -5829.007848 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 43.37 seconds Orbital eigenvalues (eV) -43.30891 -43.06018 -42.83375 -42.66323 -42.52755 -40.72935 -39.90809 -38.29808 -36.80957 -35.45804 -32.79931 -31.67938 -31.32009 -29.97990 -29.24619 -25.92638 -25.15335 -22.65044 -21.72328 -21.31077 -19.77704 -18.64942 -18.13893 -17.74711 -17.13766 -16.91354 -16.24558 -15.82752 -15.00456 -14.93138 -14.60532 -14.41085 -13.99356 -13.94999 -13.64411 -13.51973 -13.44117 -13.30586 -13.16787 -13.05795 -13.02801 -12.89895 -12.79141 -12.61175 -12.47992 -12.46704 -12.39165 -12.27492 -12.03097 -11.64611 -11.33643 -11.22238 -11.17773 -11.00128 -10.82800 -10.65370 -10.41812 -10.27352 -10.12066 -9.79957 -9.33583 -9.03482 -8.52638 -8.45422 -7.49229 -6.41944 -4.04182 -3.53962 -2.53910 1.45202 1.48699 1.68540 2.58644 3.08279 3.15712 3.30854 3.33844 3.42949 3.52271 4.21768 4.28918 4.48835 4.60284 4.85520 4.99870 5.18004 5.35974 5.41254 5.43452 5.48525 5.67351 5.75052 5.87134 5.97136 6.06154 6.13116 6.42970 6.53367 6.73981 7.15356 7.70081 8.42496 8.74371 9.38431 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.017847 B = 0.002452 C = 0.002272 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1568.491576 B =11415.617536 C =12320.842385 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.445 6.445 2 C 0.453 3.547 3 C 0.381 3.619 4 F -0.133 7.133 5 F -0.119 7.119 6 F -0.212 7.212 7 F -0.105 7.105 8 F -0.217 7.217 9 N -0.704 5.704 10 C 0.108 3.892 11 C 0.132 3.868 12 H 0.082 0.918 13 C -0.132 4.132 14 C -0.134 4.134 15 C 0.101 3.899 16 N -0.612 5.612 17 C 0.621 3.379 18 O -0.497 6.497 19 C -0.050 4.050 20 N -0.493 5.493 21 S 0.390 5.610 22 N -0.596 5.596 23 C 0.385 3.615 24 O -0.657 6.657 25 H 0.186 0.814 26 H 0.185 0.815 27 H 0.405 0.595 28 H 0.100 0.900 29 H 0.083 0.917 30 H 0.079 0.921 31 H 0.081 0.919 32 H 0.083 0.917 33 H 0.076 0.924 34 H 0.063 0.937 35 H 0.110 0.890 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.751 9.211 -13.988 23.687 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 -0.313 6.313 2 C 0.233 3.767 3 C 0.334 3.666 4 F -0.133 7.133 5 F -0.117 7.117 6 F -0.211 7.211 7 F -0.103 7.103 8 F -0.215 7.215 9 N -0.359 5.359 10 C -0.015 4.015 11 C 0.027 3.973 12 H 0.100 0.900 13 C -0.170 4.170 14 C -0.172 4.172 15 C -0.023 4.023 16 N -0.350 5.350 17 C 0.406 3.594 18 O -0.368 6.368 19 C -0.242 4.242 20 N -0.340 5.340 21 S 0.430 5.570 22 N -0.472 5.472 23 C 0.167 3.833 24 O -0.564 6.564 25 H 0.203 0.797 26 H 0.202 0.798 27 H 0.240 0.760 28 H 0.118 0.882 29 H 0.102 0.898 30 H 0.098 0.902 31 H 0.100 0.900 32 H 0.101 0.899 33 H 0.094 0.906 34 H 0.081 0.919 35 H 0.128 0.872 Dipole moment (debyes) X Y Z Total from point charges 15.283 8.109 -13.813 22.139 hybrid contribution 0.316 2.062 0.568 2.162 sum 15.599 10.171 -13.244 22.852 Atomic orbital electron populations 1.91128 1.11763 1.85452 1.42971 1.20203 0.90300 0.84433 0.81800 1.31604 0.66956 0.57127 1.10942 2.00000 1.99953 1.99969 1.13385 1.99914 1.96777 1.93810 1.21163 1.99921 1.89283 1.97445 1.34417 1.99916 1.96699 1.93942 1.19757 1.99919 1.88671 1.97434 1.35488 1.45536 1.10596 1.03847 1.75953 1.22219 0.95027 0.78598 1.05636 1.21588 0.93308 0.83908 0.98458 0.89961 1.22806 1.00724 0.98196 0.95241 1.22821 0.98454 0.94607 1.01307 1.22663 0.95928 0.99373 0.84295 1.48357 1.53023 1.17457 1.16185 1.16806 0.77053 0.84790 0.80706 1.90821 1.57612 1.54683 1.33678 1.22742 1.10070 0.96664 0.94704 1.72284 1.22376 1.08659 1.30650 1.81552 1.40410 1.19116 1.15925 1.77571 1.38986 1.19286 1.11309 1.20835 0.84841 0.86391 0.91225 1.93955 1.73034 1.62844 1.26574 0.79691 0.79767 0.76011 0.88187 0.89833 0.90190 0.90036 0.89883 0.90577 0.91871 0.87184 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 956. 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 -0.44 -6.15 12.46 5.55 0.07 -6.08 16 2 C 0.45 3.25 7.15 -10.98 -0.08 3.17 16 3 C 0.38 1.20 5.47 36.01 0.20 1.40 16 4 F -0.13 -2.45 16.66 2.25 0.04 -2.41 16 5 F -0.12 -1.77 13.71 2.25 0.03 -1.74 16 6 F -0.21 -2.78 15.88 2.25 0.04 -2.75 16 7 F -0.11 -1.66 13.71 2.25 0.03 -1.63 16 8 F -0.22 -2.74 15.87 2.25 0.04 -2.70 16 9 N -0.70 -3.62 5.35 -60.30 -0.32 -3.94 16 10 C 0.11 1.15 5.06 -4.05 -0.02 1.13 16 11 C 0.13 1.35 2.96 -66.95 -0.20 1.15 16 12 H 0.08 0.79 8.14 -51.93 -0.42 0.36 16 13 C -0.13 -0.77 6.17 -24.90 -0.15 -0.93 16 14 C -0.13 -1.02 7.08 -24.58 -0.17 -1.19 16 15 C 0.10 1.26 6.22 -2.35 -0.01 1.25 16 16 N -0.61 -9.55 3.07 -163.98 -0.50 -10.06 16 17 C 0.62 13.94 7.66 -12.48 -0.10 13.84 16 18 O -0.50 -12.84 14.55 -13.01 -0.19 -13.03 16 19 C -0.05 -1.25 6.62 -83.92 -0.56 -1.81 16 20 N -0.49 -10.41 7.96 24.02 0.19 -10.22 16 21 S 0.39 8.19 24.20 -107.50 -2.60 5.59 16 22 N -0.60 -16.66 12.18 28.50 0.35 -16.31 16 23 C 0.38 11.65 8.19 -17.48 -0.14 11.51 16 24 O -0.66 -23.39 17.64 -37.37 -0.66 -24.05 16 25 H 0.19 -0.37 7.65 -51.93 -0.40 -0.77 16 26 H 0.19 -0.51 7.65 -51.93 -0.40 -0.91 16 27 H 0.40 0.02 8.38 -40.82 -0.34 -0.32 16 28 H 0.10 1.57 6.60 -51.93 -0.34 1.23 16 29 H 0.08 0.97 8.04 -51.92 -0.42 0.55 16 30 H 0.08 0.42 7.79 -51.93 -0.40 0.02 16 31 H 0.08 0.22 8.14 -51.93 -0.42 -0.20 16 32 H 0.08 0.49 8.14 -51.93 -0.42 0.06 16 33 H 0.08 0.57 8.14 -51.93 -0.42 0.15 16 34 H 0.06 0.79 8.14 -51.93 -0.42 0.36 16 35 H 0.11 1.61 5.73 -51.93 -0.30 1.31 16 LS Contribution 328.38 15.07 4.95 4.95 Total: -1.00 -48.52 328.38 -4.50 -53.02 By element: Atomic # 1 Polarization: 6.56 SS G_CDS: -4.71 Total: 1.85 kcal Atomic # 6 Polarization: 30.75 SS G_CDS: -1.24 Total: 29.52 kcal Atomic # 7 Polarization: -40.23 SS G_CDS: -0.29 Total: -40.52 kcal Atomic # 8 Polarization: -42.39 SS G_CDS: -0.78 Total: -43.16 kcal Atomic # 9 Polarization: -11.41 SS G_CDS: 0.17 Total: -11.24 kcal Atomic # 16 Polarization: 8.19 SS G_CDS: -2.60 Total: 5.59 kcal Total LS contribution 4.95 Total: 4.95 kcal Total: -48.52 -4.50 -53.02 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. REAL300033275832.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 342.671 kcal (2) G-P(sol) polarization free energy of solvation -48.519 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 294.152 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.500 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.019 kcal (6) G-S(sol) free energy of system = (1) + (5) 289.652 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 43.37 seconds