Wall clock time and date at job start Wed Jan 15 2020 12:15:33 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21286 * 1 3 3 C 1.50697 * 120.00416 * 2 1 4 Xx 1.81003 * 109.46952 * 359.97438 * 3 2 1 5 4 F 4.17170 * 69.38677 * 359.97438 * 2 1 3 6 5 F 1.60998 * 90.00269 * 45.00052 * 4 3 2 7 6 F 1.61002 * 90.00000 * 224.99859 * 4 3 2 8 7 F 1.61003 * 89.99966 * 134.99837 * 4 3 2 9 8 F 1.60996 * 89.99962 * 315.00070 * 4 3 2 10 9 N 1.34778 * 119.99805 * 179.71750 * 2 1 3 11 10 C 1.46503 * 119.99859 * 0.02562 * 10 2 1 12 11 C 1.53036 * 109.49766 * 155.15647 * 11 10 2 13 12 C 1.53045 * 109.53800 * 181.31601 * 12 11 10 14 13 C 1.53192 * 109.31433 * 298.63587 * 13 12 11 15 14 N 1.46925 * 108.77310 * 54.63330 * 14 13 12 16 15 C 1.34775 * 120.62812 * 126.41091 * 15 14 13 17 16 O 1.21597 * 120.00073 * 172.25678 * 16 15 14 18 17 C 1.47507 * 120.00277 * 352.26534 * 16 15 14 19 18 N 1.31169 * 122.57717 * 354.27513 * 18 16 15 20 19 S 1.56199 * 108.93779 * 179.97438 * 19 18 16 21 20 N 1.69338 * 97.39671 * 359.97438 * 20 19 18 22 21 C 1.30924 * 106.30107 * 359.75498 * 21 20 19 23 22 O 1.35791 * 123.73977 * 180.02562 * 22 21 20 24 23 C 1.46927 * 118.74102 * 306.39343 * 15 14 13 25 24 H 1.09001 * 109.47236 * 119.99590 * 3 2 1 26 25 H 1.08992 * 109.47271 * 239.99650 * 3 2 1 27 26 H 0.96991 * 120.00293 * 180.02562 * 10 2 1 28 27 H 1.09006 * 109.50004 * 35.06197 * 11 10 2 29 28 H 1.09001 * 109.46080 * 301.33731 * 12 11 10 30 29 H 1.09000 * 109.46064 * 61.30105 * 12 11 10 31 30 H 1.08996 * 109.49511 * 58.59278 * 13 12 11 32 31 H 1.09001 * 109.49844 * 178.68608 * 13 12 11 33 32 H 1.09000 * 109.58598 * 174.42229 * 14 13 12 34 33 H 1.09003 * 109.58710 * 294.84914 * 14 13 12 35 34 H 1.09000 * 109.58912 * 293.82196 * 24 15 14 36 35 H 1.09000 * 109.58871 * 173.39523 * 24 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 1.9664 1.3050 0.0000 4 9 -0.2558 3.9046 -0.0017 5 9 -0.0755 1.9414 1.1375 6 9 1.6561 3.4204 -1.1390 7 9 1.6552 3.4208 1.1379 8 9 -0.0746 1.9408 -1.1393 9 7 1.8867 -1.1672 0.0058 10 6 1.1541 -2.4359 0.0114 11 6 2.0326 -3.5357 -0.5891 12 6 1.2564 -4.8545 -0.6138 13 6 0.8924 -5.2551 0.8193 14 7 0.1717 -4.1424 1.4527 15 6 -1.0326 -4.3411 2.0242 16 8 -1.5553 -3.4505 2.6663 17 6 -1.7166 -5.6389 1.8709 18 7 -1.2533 -6.5950 1.1017 19 16 -2.2204 -7.8193 1.1764 20 7 -3.3389 -7.1480 2.2561 21 6 -2.9020 -5.9465 2.5380 22 8 -3.5373 -5.0912 3.3799 23 6 0.7889 -2.8090 1.4516 24 1 2.5931 1.3628 0.8900 25 1 2.5931 1.3627 -0.8899 26 1 2.8566 -1.1673 0.0061 27 1 0.2440 -2.3332 -0.5797 28 1 2.3142 -3.2610 -1.6057 29 1 2.9309 -3.6544 0.0168 30 1 0.3455 -4.7295 -1.1992 31 1 1.8743 -5.6320 -1.0630 32 1 0.2557 -6.1396 0.8010 33 1 1.8017 -5.4684 1.3812 34 1 1.6898 -2.8229 2.0650 35 1 0.0840 -2.0797 1.8505 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=WATER REAL300031727455.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 12:15:33 Heat of formation + Delta-G solvation = 241.736877 kcal Electronic energy + Delta-G solvation = -33710.510090 eV Core-core repulsion = 27879.424485 eV Total energy + Delta-G solvation = -5831.085605 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 13.35 seconds Orbital eigenvalues (eV) -44.27183 -44.11014 -43.92611 -43.84154 -43.21610 -41.93144 -41.25024 -39.70949 -38.44733 -36.22802 -34.85040 -33.40872 -32.50935 -31.97992 -29.73277 -27.93495 -25.75331 -24.31212 -22.73292 -22.06269 -21.32795 -20.17047 -19.82183 -18.87208 -18.17186 -17.54962 -17.22350 -16.92311 -16.68123 -15.96821 -15.77614 -15.40799 -15.18291 -15.04528 -14.99574 -14.87694 -14.65083 -14.54287 -14.45016 -14.14124 -14.06885 -14.02698 -13.78698 -13.74035 -13.62606 -13.61550 -13.39623 -13.37318 -13.18153 -12.87414 -12.64767 -12.58887 -12.24279 -11.99962 -11.80066 -11.70347 -11.67988 -11.54893 -11.10250 -11.05927 -10.77663 -10.65692 -10.48871 -9.91571 -9.64990 -8.59637 -5.02881 -4.56099 -2.81888 -0.52783 0.69317 0.83027 1.05714 1.27815 1.51227 1.98163 2.42640 2.85265 3.06733 3.18350 3.52560 3.67147 3.78024 3.91087 4.02684 4.12898 4.22145 4.51135 4.56279 4.61866 4.65104 4.88202 4.89149 5.05862 5.12321 5.30908 5.42573 5.75849 5.92868 6.09249 6.37730 6.69091 7.05940 7.14700 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.017374 B = 0.002717 C = 0.002484 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1611.212884 B =10302.751252 C =11270.074286 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.515 6.515 2 C 0.453 3.547 3 C 0.382 3.618 4 F -0.244 7.244 5 F -0.138 7.138 6 F -0.182 7.182 7 F -0.185 7.185 8 F -0.134 7.134 9 N -0.669 5.669 10 C 0.144 3.856 11 C -0.110 4.110 12 C -0.121 4.121 13 C 0.051 3.949 14 N -0.593 5.593 15 C 0.593 3.407 16 O -0.563 6.563 17 C -0.081 4.081 18 N -0.446 5.446 19 S 0.502 5.498 20 N -0.639 5.639 21 C 0.353 3.647 22 O -0.736 6.736 23 C 0.098 3.902 24 H 0.253 0.747 25 H 0.261 0.739 26 H 0.442 0.558 27 H 0.062 0.938 28 H 0.107 0.893 29 H 0.113 0.887 30 H 0.044 0.956 31 H 0.117 0.883 32 H 0.136 0.864 33 H 0.091 0.909 34 H 0.108 0.892 35 H 0.047 0.953 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 31.214 2.764 -14.245 34.422 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 -0.391 6.391 2 C 0.237 3.763 3 C 0.339 3.661 4 F -0.244 7.244 5 F -0.136 7.136 6 F -0.181 7.181 7 F -0.184 7.184 8 F -0.133 7.133 9 N -0.326 5.326 10 C 0.039 3.961 11 C -0.148 4.148 12 C -0.160 4.160 13 C -0.073 4.073 14 N -0.328 5.328 15 C 0.377 3.623 16 O -0.439 6.439 17 C -0.268 4.268 18 N -0.294 5.294 19 S 0.545 5.455 20 N -0.513 5.513 21 C 0.137 3.863 22 O -0.648 6.648 23 C -0.026 4.026 24 H 0.269 0.731 25 H 0.277 0.723 26 H 0.284 0.716 27 H 0.080 0.920 28 H 0.126 0.874 29 H 0.132 0.868 30 H 0.063 0.937 31 H 0.136 0.864 32 H 0.152 0.848 33 H 0.109 0.891 34 H 0.126 0.874 35 H 0.066 0.934 Dipole moment (debyes) X Y Z Total from point charges 29.779 1.719 -14.390 33.118 hybrid contribution -1.263 2.217 1.195 2.818 sum 28.516 3.936 -13.195 31.666 Atomic orbital electron populations 1.91156 1.15695 1.85687 1.46558 1.21073 0.89567 0.86643 0.78995 1.32604 0.60862 0.54218 1.18431 1.99999 1.63156 1.61223 1.99995 1.99924 1.76628 1.39649 1.97428 1.99916 1.39319 1.83338 1.95479 1.99916 1.39497 1.83501 1.95502 1.99923 1.76276 1.39523 1.97580 1.45367 1.12021 1.01611 1.73640 1.21340 0.96875 0.82928 0.95002 1.21863 0.98157 0.91104 1.03682 1.21832 1.00685 0.98671 0.94811 1.23338 0.98501 0.91231 0.94225 1.47803 1.16968 1.11186 1.56809 1.17269 0.81331 0.84618 0.79075 1.90791 1.66968 1.44515 1.41663 1.22475 1.00737 0.97650 1.05969 1.72179 1.29177 1.06979 1.21108 1.81114 1.06319 1.21047 1.37023 1.77074 1.30053 1.15606 1.28544 1.21160 0.88476 0.87824 0.88792 1.93858 1.69058 1.54019 1.47894 1.22085 0.98880 0.83368 0.98264 0.73073 0.72337 0.71583 0.92006 0.87421 0.86842 0.93713 0.86438 0.84829 0.89140 0.87364 0.93384 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 288. 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 -0.52 -14.82 12.13 -3.05 -0.04 -14.86 16 2 C 0.45 4.74 7.12 87.66 0.62 5.36 16 3 C 0.38 0.13 5.47 71.24 0.39 0.52 16 4 F -0.24 -10.09 16.66 44.97 0.75 -9.34 16 5 F -0.14 -4.75 13.71 44.97 0.62 -4.13 16 6 F -0.18 -4.08 15.87 44.97 0.71 -3.37 16 7 F -0.19 -4.45 15.88 44.97 0.71 -3.74 16 8 F -0.13 -4.26 13.71 44.97 0.62 -3.64 16 9 N -0.67 -1.70 5.08 -442.16 -2.25 -3.95 16 10 C 0.14 2.02 2.60 45.07 0.12 2.13 16 11 C -0.11 -0.59 5.35 30.62 0.16 -0.42 16 12 C -0.12 -1.63 6.08 30.67 0.19 -1.44 16 13 C 0.05 1.17 6.27 86.36 0.54 1.71 16 14 N -0.59 -19.71 2.97 -822.69 -2.45 -22.16 16 15 C 0.59 29.84 7.66 86.69 0.66 30.50 16 16 O -0.56 -34.73 15.20 13.31 0.20 -34.53 16 17 C -0.08 -4.25 6.54 41.98 0.27 -3.97 16 18 N -0.45 -18.17 7.41 -77.90 -0.58 -18.75 16 19 S 0.50 19.94 24.20 -56.49 -1.37 18.58 16 20 N -0.64 -36.70 12.18 -177.22 -2.16 -38.86 16 21 C 0.35 22.87 8.18 85.12 0.70 23.57 16 22 O -0.74 -57.82 17.66 -73.88 -1.30 -59.13 16 23 C 0.10 2.40 5.98 86.36 0.52 2.92 16 24 H 0.25 -3.24 7.65 -2.39 -0.02 -3.26 16 25 H 0.26 -3.80 7.65 -2.39 -0.02 -3.82 16 26 H 0.44 -4.97 8.60 -92.72 -0.80 -5.77 16 27 H 0.06 1.46 7.58 -2.38 -0.02 1.44 16 28 H 0.11 0.02 8.14 -2.39 -0.02 0.00 16 29 H 0.11 -0.15 8.14 -2.39 -0.02 -0.17 16 30 H 0.04 0.86 8.14 -2.39 -0.02 0.84 16 31 H 0.12 0.84 8.14 -2.39 -0.02 0.82 16 32 H 0.14 3.90 3.55 -81.96 -0.29 3.61 16 33 H 0.09 1.51 8.14 -2.39 -0.02 1.49 16 34 H 0.11 1.75 8.14 -2.39 -0.02 1.73 16 35 H 0.05 1.71 7.06 -2.39 -0.02 1.69 16 Total: -1.00 -134.80 324.86 -3.63 -138.42 By element: Atomic # 1 Polarization: -0.14 SS G_CDS: -1.28 Total: -1.42 kcal Atomic # 6 Polarization: 56.70 SS G_CDS: 4.17 Total: 60.87 kcal Atomic # 7 Polarization: -76.29 SS G_CDS: -7.43 Total: -83.72 kcal Atomic # 8 Polarization: -107.38 SS G_CDS: -1.14 Total: -108.52 kcal Atomic # 9 Polarization: -27.63 SS G_CDS: 3.41 Total: -24.22 kcal Atomic # 16 Polarization: 19.94 SS G_CDS: -1.37 Total: 18.58 kcal Total: -134.80 -3.63 -138.42 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. REAL300031727455.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 380.161 kcal (2) G-P(sol) polarization free energy of solvation -134.799 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 245.362 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.625 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -138.424 kcal (6) G-S(sol) free energy of system = (1) + (5) 241.737 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.35 seconds