Wall clock time and date at job start Wed Jan 15 2020 13:29:36 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 N 1.46505 * 1 3 3 C 1.46501 * 119.99951 * 2 1 4 4 C 1.53001 * 109.47198 * 90.00237 * 3 2 1 5 5 N 1.46493 * 109.47162 * 179.97438 * 4 3 2 6 6 C 1.34779 * 119.99833 * 179.97438 * 5 4 3 7 7 O 1.21284 * 120.00190 * 0.02562 * 6 5 4 8 8 C 1.50702 * 120.00131 * 180.02562 * 6 5 4 9 Xx 1.81002 * 109.47309 * 180.02562 * 8 6 5 10 9 F 8.93001 * 112.24480 * 44.89836 * 2 1 3 11 10 F 1.61000 * 89.99724 * 314.99885 * 9 8 6 12 11 F 1.61003 * 89.99953 * 134.99996 * 9 8 6 13 12 F 1.61000 * 89.99908 * 44.99694 * 9 8 6 14 13 F 1.61007 * 89.99699 * 224.99926 * 9 8 6 15 14 C 1.34770 * 119.99836 * 180.02562 * 2 1 3 16 15 O 1.21601 * 119.99769 * 185.41506 * 15 2 1 17 16 C 1.47510 * 120.00291 * 5.41511 * 15 2 1 18 17 N 1.31180 * 122.58005 * 6.19621 * 17 15 2 19 18 S 1.56189 * 108.93586 * 179.97438 * 18 17 15 20 19 N 1.69338 * 97.40090 * 359.97438 * 19 18 17 21 20 C 1.30920 * 106.30060 * 359.75285 * 20 19 18 22 21 O 1.35787 * 123.73901 * 180.02562 * 21 20 19 23 22 H 1.08993 * 109.47628 * 95.31391 * 1 2 3 24 23 H 1.09001 * 109.47142 * 215.31321 * 1 2 3 25 24 H 1.09001 * 109.46907 * 335.31010 * 1 2 3 26 25 H 1.08998 * 109.46908 * 210.00025 * 3 2 1 27 26 H 1.09001 * 109.47272 * 330.00383 * 3 2 1 28 27 H 1.09001 * 109.47255 * 300.00446 * 4 3 2 29 28 H 1.09001 * 109.46890 * 59.99912 * 4 3 2 30 29 H 0.96997 * 120.00284 * 0.02562 * 5 4 3 31 30 H 1.09003 * 109.46732 * 300.00631 * 8 6 5 32 31 H 1.09001 * 109.47149 * 60.00343 * 8 6 5 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 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4526 1.7104 1.4425 5 7 3.1856 2.9788 1.4425 6 6 3.5222 3.5625 2.6097 7 8 3.2187 3.0376 3.6601 8 6 4.2757 4.8676 2.6098 9 9 4.8456 5.8549 5.8341 10 9 3.0550 5.0297 4.6958 11 9 6.1002 5.7503 3.9367 12 9 5.0268 3.8912 4.6956 13 9 4.1283 6.8889 3.9369 14 6 2.1389 -1.1672 -0.0005 15 8 3.3508 -1.1695 0.0989 16 6 1.4063 -2.4417 -0.1216 17 7 0.1156 -2.4957 -0.3500 18 16 -0.3248 -3.9927 -0.4185 19 7 1.1981 -4.6808 -0.1450 20 6 2.0336 -3.6821 -0.0091 21 8 3.3623 -3.8368 0.2245 22 1 -0.3634 -0.0952 -1.0231 23 1 -0.3633 -0.8386 0.5940 24 1 -0.3633 0.9337 0.4293 25 1 3.1499 1.1384 -0.5138 26 1 1.6084 2.0284 -0.5138 27 1 1.5002 1.8407 1.9564 28 1 3.0417 0.9507 1.9563 29 1 3.4280 3.3989 0.6025 30 1 5.2283 4.7372 2.0961 31 1 3.6868 5.6273 2.0957 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300032132960.mol2 32 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 13:29:36 Heat of formation + Delta-G solvation = 294.218087 kcal Electronic energy + Delta-G solvation = -29085.491888 eV Core-core repulsion = 23540.445799 eV Total energy + Delta-G solvation = -5545.046089 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 337.053 amu Computer time = 30.33 seconds Orbital eigenvalues (eV) -43.59383 -43.48194 -42.75842 -42.55695 -42.24075 -40.59599 -39.77535 -37.76106 -36.15643 -34.93975 -32.61783 -31.47920 -30.02980 -28.83289 -26.57972 -25.23608 -23.10634 -21.65215 -20.04081 -18.58260 -18.21562 -17.78658 -16.97638 -16.90650 -16.28638 -15.50120 -15.31684 -14.92968 -14.59561 -14.34136 -13.98630 -13.85642 -13.80297 -13.69512 -13.40925 -13.22286 -13.02511 -12.99499 -12.77251 -12.64694 -12.50085 -12.40011 -12.30389 -12.26292 -12.03415 -11.98277 -11.66157 -11.34502 -11.28264 -10.97055 -10.75268 -10.42640 -10.27272 -10.00695 -9.87955 -9.33309 -9.03737 -8.53329 -8.50073 -7.49470 -6.42156 -3.99144 -3.77585 -2.35649 1.43929 1.45690 1.71892 2.61698 3.09489 3.29397 3.34964 3.40891 3.43577 3.55360 4.46530 4.59348 4.65064 5.09181 5.25700 5.34532 5.40730 5.64376 5.71928 5.87345 6.00358 6.19183 6.36857 6.58993 6.78332 7.07470 7.55496 8.42935 8.72024 9.38482 Molecular weight = 337.05amu Principal moments of inertia in cm(-1) A = 0.026429 B = 0.002409 C = 0.002349 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1059.172961 B =11618.026614 C =11915.015450 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.094 3.906 2 N -0.616 5.616 3 C 0.113 3.887 4 C 0.102 3.898 5 N -0.701 5.701 6 C 0.463 3.537 7 O -0.451 6.451 8 C 0.361 3.639 9 F 0.001 6.999 10 F -0.201 7.201 11 F -0.289 7.289 12 F -0.066 7.066 13 F -0.208 7.208 14 C 0.605 3.395 15 O -0.498 6.498 16 C -0.055 4.055 17 N -0.489 5.489 18 S 0.387 5.613 19 N -0.596 5.596 20 C 0.385 3.615 21 O -0.658 6.658 22 H 0.057 0.943 23 H 0.091 0.909 24 H 0.056 0.944 25 H 0.092 0.908 26 H 0.084 0.916 27 H 0.082 0.918 28 H 0.090 0.910 29 H 0.408 0.592 30 H 0.184 0.816 31 H 0.176 0.824 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.863 20.819 -3.143 21.406 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 -0.050 4.050 2 N -0.352 5.352 3 C -0.012 4.012 4 C -0.021 4.021 5 N -0.356 5.356 6 C 0.244 3.756 7 O -0.322 6.322 8 C 0.312 3.688 9 F 0.001 6.999 10 F -0.197 7.197 11 F -0.286 7.286 12 F -0.065 7.065 13 F -0.206 7.206 14 C 0.390 3.610 15 O -0.370 6.370 16 C -0.247 4.247 17 N -0.336 5.336 18 S 0.427 5.573 19 N -0.472 5.472 20 C 0.167 3.833 21 O -0.566 6.566 22 H 0.075 0.925 23 H 0.109 0.891 24 H 0.075 0.925 25 H 0.110 0.890 26 H 0.102 0.898 27 H 0.100 0.900 28 H 0.108 0.892 29 H 0.244 0.756 30 H 0.202 0.798 31 H 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges -4.594 19.385 -2.527 20.082 hybrid contribution 1.413 1.392 0.468 2.038 sum -3.182 20.777 -2.059 21.120 Atomic orbital electron populations 1.21963 0.78205 1.02065 1.02726 1.47592 1.07525 1.04254 1.75864 1.21389 0.99170 0.86424 0.94213 1.22219 0.97160 0.82839 0.99881 1.45535 1.58649 1.24969 1.06471 1.20280 0.82565 0.86426 0.86311 1.91073 1.49294 1.62463 1.29372 1.30965 1.05648 0.95107 0.37071 1.99968 1.93735 1.92104 1.14101 1.99915 1.41454 1.82706 1.95661 1.99927 1.77208 1.62068 1.89356 1.99948 1.15433 1.94047 1.97121 1.99915 1.93335 1.90584 1.36806 1.17202 0.86256 0.81468 0.76098 1.90816 1.12938 1.85807 1.47398 1.22772 0.88909 0.97981 1.15012 1.72556 1.17004 1.26504 1.17575 1.81581 1.22735 0.91073 1.61909 1.77562 0.99238 1.25986 1.44395 1.20842 0.93249 0.84435 0.84772 1.93948 1.04489 1.90830 1.67308 0.92472 0.89096 0.92538 0.89006 0.89795 0.90006 0.89209 0.75649 0.79835 0.80667 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 887. 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 0.09 1.20 9.19 59.85 0.55 1.75 16 2 N -0.62 -9.38 2.87 -182.82 -0.53 -9.90 16 3 C 0.11 1.10 5.46 -4.04 -0.02 1.08 16 4 C 0.10 0.97 6.00 -4.05 -0.02 0.94 16 5 N -0.70 -3.36 5.56 -60.30 -0.33 -3.69 16 6 C 0.46 3.26 7.15 -10.98 -0.08 3.19 16 7 O -0.45 -6.00 12.46 5.55 0.07 -5.93 16 8 C 0.36 1.28 5.47 36.01 0.20 1.47 16 9 F 0.00 0.01 16.66 2.25 0.04 0.05 16 10 F -0.20 -2.98 13.71 2.25 0.03 -2.95 16 11 F -0.29 -3.82 15.88 2.25 0.04 -3.79 16 12 F -0.07 -0.97 13.71 2.25 0.03 -0.94 16 13 F -0.21 -2.59 15.87 2.25 0.04 -2.55 16 14 C 0.61 13.40 7.64 -12.48 -0.10 13.30 16 15 O -0.50 -12.72 15.38 -12.84 -0.20 -12.92 16 16 C -0.06 -1.38 6.45 -83.91 -0.54 -1.92 16 17 N -0.49 -10.29 7.65 24.03 0.18 -10.11 16 18 S 0.39 8.13 24.20 -107.50 -2.60 5.53 16 19 N -0.60 -16.64 12.18 28.49 0.35 -16.30 16 20 C 0.38 11.61 8.18 -17.49 -0.14 11.47 16 21 O -0.66 -23.36 17.66 -37.19 -0.66 -24.01 16 22 H 0.06 0.72 8.07 -51.93 -0.42 0.30 16 23 H 0.09 1.40 5.85 -51.93 -0.30 1.09 16 24 H 0.06 0.51 8.03 -51.93 -0.42 0.09 16 25 H 0.09 0.96 7.50 -51.93 -0.39 0.57 16 26 H 0.08 0.48 8.07 -51.93 -0.42 0.06 16 27 H 0.08 0.79 8.14 -51.93 -0.42 0.37 16 28 H 0.09 1.23 8.14 -51.93 -0.42 0.80 16 29 H 0.41 -0.05 8.47 -40.82 -0.35 -0.40 16 30 H 0.18 -0.23 7.65 -51.93 -0.40 -0.63 16 31 H 0.18 -0.32 7.65 -51.93 -0.40 -0.72 16 LS Contribution 306.90 15.07 4.62 4.62 Total: -1.00 -47.04 306.90 -3.01 -50.05 By element: Atomic # 1 Polarization: 5.48 SS G_CDS: -3.93 Total: 1.54 kcal Atomic # 6 Polarization: 31.45 SS G_CDS: -0.16 Total: 31.29 kcal Atomic # 7 Polarization: -39.67 SS G_CDS: -0.33 Total: -40.00 kcal Atomic # 8 Polarization: -42.08 SS G_CDS: -0.78 Total: -42.86 kcal Atomic # 9 Polarization: -10.35 SS G_CDS: 0.17 Total: -10.18 kcal Atomic # 16 Polarization: 8.13 SS G_CDS: -2.60 Total: 5.53 kcal Total LS contribution 4.62 Total: 4.62 kcal Total: -47.04 -3.01 -50.05 kcal The number of atoms in the molecule is 31 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. REAL300032132960.mol2 32 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 344.266 kcal (2) G-P(sol) polarization free energy of solvation -47.035 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 297.230 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.012 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.048 kcal (6) G-S(sol) free energy of system = (1) + (5) 294.218 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 30.33 seconds