Wall clock time and date at job start Wed Jan 15 2020 13:50:53 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 * 90.00080 * 45.00098 * 4 3 2 7 6 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 8 7 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 9 8 F 1.60999 * 89.99917 * 315.00002 * 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 1.54316 * 107.27384 * 178.90709 * 11 10 2 13 12 C 1.55160 * 102.94372 * 337.80971 * 12 11 10 14 13 H 1.08999 * 110.99928 * 277.42695 * 13 12 11 15 14 N 1.46498 * 111.00535 * 153.61722 * 13 12 11 16 15 C 1.34766 * 120.00446 * 86.45439 * 15 13 12 17 16 O 1.21599 * 119.99763 * 359.97438 * 16 15 13 18 17 C 1.47510 * 120.00179 * 179.97438 * 16 15 13 19 18 N 1.31175 * 122.58013 * 0.28681 * 18 16 15 20 19 S 1.56195 * 108.93523 * 179.97438 * 19 18 16 21 20 N 1.69335 * 97.40045 * 0.02562 * 20 19 18 22 21 C 1.30924 * 106.29909 * 359.74695 * 21 20 19 23 22 O 1.35796 * 123.73716 * 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 1.09006 * 109.88398 * 298.32551 * 11 10 2 28 27 H 1.08999 * 109.88226 * 59.48616 * 11 10 2 29 28 H 1.09006 * 110.72408 * 96.17088 * 12 11 10 30 29 H 1.09002 * 110.72156 * 219.44296 * 12 11 10 31 30 H 0.97003 * 119.99367 * 266.45075 * 15 13 12 32 31 H 1.09000 * 110.55710 * 323.06329 * 24 10 2 33 32 H 1.08998 * 110.07601 * 85.31782 * 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 -0.0757 1.9413 1.1376 6 9 1.6557 3.4205 -1.1390 7 9 1.6549 3.4209 1.1379 8 9 -0.0747 1.9407 -1.1394 9 7 1.8868 -1.1671 0.0057 10 6 3.3498 -1.3118 0.0128 11 6 3.6607 -2.8230 0.0457 12 6 2.3577 -3.4333 0.6262 13 1 2.3477 -3.3702 1.7143 14 7 2.1832 -4.8183 0.1818 15 6 2.7547 -5.8247 0.8722 16 8 3.4158 -5.5831 1.8639 17 6 2.5785 -7.2193 0.4251 18 7 1.8811 -7.5369 -0.6395 19 16 1.9047 -9.0886 -0.8165 20 7 2.8599 -9.4478 0.5347 21 6 3.1447 -8.3011 1.0987 22 8 3.9002 -8.1793 2.2205 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 3.7708 -0.8662 -0.8885 27 1 3.7658 -0.8284 0.8968 28 1 3.8486 -3.2000 -0.9597 29 1 4.5078 -3.0283 0.7002 30 1 1.6561 -5.0110 -0.6094 31 1 0.3777 -2.5197 0.6247 32 1 1.0489 -2.8214 -1.0073 RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300032261202.mol2 33 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 13:50:53 Heat of formation + Delta-G solvation = 284.166282 kcal Electronic energy + Delta-G solvation = -30600.988910 eV Core-core repulsion = 24927.280801 eV Total energy + Delta-G solvation = -5673.708109 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 34.38 seconds Orbital eigenvalues (eV) -43.31937 -43.14792 -42.85575 -42.76189 -42.52370 -41.16687 -39.67433 -38.42334 -37.29611 -34.51993 -32.72682 -31.80521 -30.62642 -30.02583 -28.64315 -25.54730 -24.11317 -21.96434 -20.73689 -20.19895 -19.07387 -18.48560 -17.83705 -17.52428 -16.88799 -16.50710 -16.11476 -14.98074 -14.88392 -14.50698 -14.37425 -14.01092 -13.92878 -13.78424 -13.57870 -13.51916 -13.34886 -13.25623 -13.14727 -13.09677 -12.91270 -12.84204 -12.69730 -12.63889 -12.48062 -12.34638 -12.29653 -11.96155 -11.49520 -11.48211 -11.34189 -10.86380 -10.70829 -10.51896 -10.46117 -10.09559 -9.71364 -9.52329 -9.10467 -8.99441 -8.54790 -7.53785 -6.47012 -4.09882 -3.56312 -2.67795 1.19807 1.36298 1.42467 2.57705 2.72104 3.02603 3.12712 3.21023 3.36620 3.39964 3.83898 4.05068 4.30091 4.50757 4.58295 4.60876 4.76204 5.03308 5.16508 5.24883 5.47633 5.62773 5.81050 6.00568 6.19246 6.52834 6.62108 6.74453 7.70108 8.39911 8.70104 9.33724 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.028429 B = 0.002195 C = 0.002132 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 984.656493 B =12751.475245 C =13130.338532 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 0.480 3.520 3 C 0.392 3.608 4 F -0.142 7.142 5 F -0.123 7.123 6 F -0.212 7.212 7 F -0.211 7.211 8 F -0.124 7.124 9 N -0.601 5.601 10 C 0.075 3.925 11 C -0.144 4.144 12 C 0.140 3.860 13 H 0.109 0.891 14 N -0.723 5.723 15 C 0.612 3.388 16 O -0.498 6.498 17 C -0.057 4.057 18 N -0.499 5.499 19 S 0.401 5.599 20 N -0.597 5.597 21 C 0.384 3.616 22 O -0.658 6.658 23 C 0.107 3.893 24 H 0.190 0.810 25 H 0.190 0.810 26 H 0.087 0.913 27 H 0.087 0.913 28 H 0.090 0.910 29 H 0.102 0.898 30 H 0.407 0.593 31 H 0.099 0.901 32 H 0.089 0.911 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.730 17.029 -8.228 18.927 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 0.264 3.736 3 C 0.346 3.654 4 F -0.142 7.142 5 F -0.121 7.121 6 F -0.210 7.210 7 F -0.209 7.209 8 F -0.123 7.123 9 N -0.337 5.337 10 C -0.047 4.047 11 C -0.183 4.183 12 C 0.033 3.967 13 H 0.127 0.873 14 N -0.379 5.379 15 C 0.394 3.606 16 O -0.369 6.369 17 C -0.249 4.249 18 N -0.347 5.347 19 S 0.441 5.559 20 N -0.473 5.473 21 C 0.167 3.833 22 O -0.565 6.565 23 C -0.015 4.015 24 H 0.207 0.793 25 H 0.207 0.793 26 H 0.105 0.895 27 H 0.105 0.895 28 H 0.108 0.892 29 H 0.120 0.880 30 H 0.243 0.757 31 H 0.117 0.883 32 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges 0.058 16.051 -8.306 18.073 hybrid contribution -0.130 1.689 0.485 1.762 sum -0.072 17.740 -7.821 19.387 Atomic orbital electron populations 1.91060 1.11837 1.84391 1.45058 1.19728 0.89369 0.83530 0.80967 1.31235 0.64999 0.57709 1.11448 1.99999 1.66271 1.47913 1.99977 1.99920 1.75067 1.41214 1.95882 1.99923 1.47222 1.79521 1.94351 1.99923 1.47228 1.79484 1.94311 1.99920 1.74960 1.41455 1.95940 1.48246 1.08721 1.04137 1.72627 1.22633 0.78374 1.00630 1.03068 1.23144 1.00044 0.91059 1.04095 1.21824 0.92640 0.81543 1.00713 0.87282 1.45671 1.56082 1.03980 1.32136 1.17020 0.78710 0.82510 0.82344 1.90821 1.38173 1.83181 1.24728 1.22784 1.07230 0.97780 0.97099 1.72065 1.20686 1.21216 1.20687 1.81530 1.47000 0.95256 1.32121 1.77561 1.31058 1.25317 1.13374 1.20852 0.87435 0.84170 0.90883 1.93950 1.48924 1.90503 1.23156 1.22615 0.97368 0.78333 1.03152 0.79255 0.79332 0.89502 0.89467 0.89156 0.87987 0.75701 0.88279 0.89268 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 894. 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 -5.18 12.72 5.55 0.07 -5.11 16 2 C 0.48 2.86 7.17 -10.98 -0.08 2.78 16 3 C 0.39 1.09 4.66 36.01 0.17 1.26 16 4 F -0.14 -2.49 16.66 2.25 0.04 -2.45 16 5 F -0.12 -1.74 13.70 2.25 0.03 -1.71 16 6 F -0.21 -2.56 15.88 2.25 0.04 -2.53 16 7 F -0.21 -2.60 15.87 2.25 0.04 -2.56 16 8 F -0.12 -1.73 13.72 2.25 0.03 -1.70 16 9 N -0.60 -2.69 3.33 -170.66 -0.57 -3.26 16 10 C 0.07 0.13 6.49 -3.07 -0.02 0.11 16 11 C -0.14 -0.90 6.65 -24.90 -0.17 -1.07 16 12 C 0.14 1.31 3.30 -65.89 -0.22 1.09 16 13 H 0.11 1.19 7.73 -51.93 -0.40 0.79 16 14 N -0.72 -9.90 5.23 -52.88 -0.28 -10.17 16 15 C 0.61 12.71 7.81 -12.49 -0.10 12.61 16 16 O -0.50 -12.10 15.47 -13.01 -0.20 -12.30 16 17 C -0.06 -1.37 6.69 -83.92 -0.56 -1.93 16 18 N -0.50 -10.33 10.83 24.02 0.26 -10.07 16 19 S 0.40 8.28 24.20 -107.50 -2.60 5.68 16 20 N -0.60 -16.29 12.18 28.50 0.35 -15.94 16 21 C 0.38 11.29 8.19 -17.49 -0.14 11.15 16 22 O -0.66 -22.72 17.64 -37.39 -0.66 -23.38 16 23 C 0.11 0.73 6.52 -2.64 -0.02 0.71 16 24 H 0.19 -0.43 7.65 -51.92 -0.40 -0.83 16 25 H 0.19 -0.49 7.65 -51.93 -0.40 -0.88 16 26 H 0.09 -0.11 8.14 -51.93 -0.42 -0.53 16 27 H 0.09 -0.06 8.14 -51.93 -0.42 -0.48 16 28 H 0.09 0.57 8.14 -51.93 -0.42 0.14 16 29 H 0.10 0.76 8.14 -51.93 -0.42 0.34 16 30 H 0.41 4.95 8.01 -40.82 -0.33 4.63 16 31 H 0.10 0.79 8.04 -51.93 -0.42 0.37 16 32 H 0.09 0.55 8.00 -51.93 -0.42 0.13 16 LS Contribution 314.55 15.07 4.74 4.74 Total: -1.00 -46.47 314.55 -3.90 -50.36 By element: Atomic # 1 Polarization: 7.73 SS G_CDS: -4.05 Total: 3.68 kcal Atomic # 6 Polarization: 27.85 SS G_CDS: -1.13 Total: 26.72 kcal Atomic # 7 Polarization: -39.21 SS G_CDS: -0.24 Total: -39.45 kcal Atomic # 8 Polarization: -40.00 SS G_CDS: -0.79 Total: -40.79 kcal Atomic # 9 Polarization: -11.12 SS G_CDS: 0.17 Total: -10.95 kcal Atomic # 16 Polarization: 8.28 SS G_CDS: -2.60 Total: 5.68 kcal Total LS contribution 4.74 Total: 4.74 kcal Total: -46.47 -3.90 -50.36 kcal The number of atoms in the molecule is 32 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. REAL300032261202.mol2 33 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 334.531 kcal (2) G-P(sol) polarization free energy of solvation -46.466 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 288.065 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.899 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.365 kcal (6) G-S(sol) free energy of system = (1) + (5) 284.166 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 34.38 seconds