Wall clock time and date at job start Wed Jan 15 2020 13:33:38 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 1.21278 * 1 3 3 C 1.50706 * 119.99771 * 2 1 4 Xx 1.80997 * 109.47303 * 359.97438 * 3 2 1 5 4 F 4.17179 * 69.38189 * 359.97438 * 2 1 3 6 5 F 1.60993 * 90.00052 * 134.99934 * 4 3 2 7 6 F 1.61003 * 89.99901 * 315.00300 * 4 3 2 8 7 F 1.61002 * 90.00208 * 225.00321 * 4 3 2 9 8 F 1.61002 * 90.00086 * 44.99913 * 4 3 2 10 9 N 1.34776 * 120.00306 * 179.72305 * 2 1 3 11 10 C 1.46498 * 120.00143 * 0.02562 * 10 2 1 12 11 H 1.09004 * 109.49317 * 34.99478 * 11 10 2 13 12 C 1.53028 * 109.50064 * 155.06557 * 11 10 2 14 13 C 1.53045 * 109.53970 * 181.31661 * 13 11 10 15 14 C 1.53184 * 109.31171 * 298.63302 * 14 13 11 16 15 N 1.46928 * 108.77440 * 54.63377 * 15 14 13 17 16 C 1.34781 * 120.63035 * 126.41357 * 16 15 14 18 17 O 1.21592 * 120.00352 * 172.26299 * 17 16 15 19 18 C 1.47505 * 119.99852 * 352.26368 * 17 16 15 20 19 N 1.31175 * 122.58441 * 354.27317 * 19 17 16 21 20 S 1.56194 * 108.94170 * 179.97438 * 20 19 17 22 21 N 1.69338 * 97.39867 * 0.02562 * 21 20 19 23 22 C 1.30925 * 106.29624 * 359.75121 * 22 21 20 24 23 O 1.35797 * 123.73439 * 179.97438 * 23 22 21 25 24 C 1.46932 * 118.76525 * 306.41029 * 16 15 14 26 25 H 1.09000 * 109.47092 * 120.00289 * 3 2 1 27 26 H 1.09006 * 109.46886 * 240.00022 * 3 2 1 28 27 H 0.97002 * 119.99731 * 180.02562 * 10 2 1 29 28 H 1.09003 * 109.46385 * 301.33723 * 13 11 10 30 29 H 1.08998 * 109.46463 * 61.29653 * 13 11 10 31 30 H 1.08998 * 109.49562 * 58.58600 * 14 13 11 32 31 H 1.09005 * 109.49749 * 178.68343 * 14 13 11 33 32 H 1.08997 * 109.59018 * 174.41825 * 15 14 13 34 33 H 1.09005 * 109.59089 * 294.84707 * 15 14 13 35 34 H 1.09001 * 109.58745 * 293.82179 * 25 16 15 36 35 H 1.09004 * 109.58803 * 173.39619 * 25 16 15 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 1.3052 0.0000 4 9 -0.2563 3.9046 -0.0017 5 9 1.6549 3.4209 1.1378 6 9 -0.0748 1.9408 -1.1393 7 9 1.6557 3.4204 -1.1391 8 9 -0.0757 1.9413 1.1375 9 7 1.8867 -1.1671 0.0056 10 6 1.1543 -2.4359 0.0112 11 1 0.2437 -2.3328 -0.5789 12 6 2.0320 -3.5350 -0.5915 13 6 1.2559 -4.8539 -0.6163 14 6 0.8941 -5.2557 0.8169 15 7 0.1741 -4.1437 1.4524 16 6 -1.0294 -4.3430 2.0255 17 8 -1.5512 -3.4531 2.6690 18 6 -1.7134 -5.6408 1.8721 19 7 -1.2512 -6.5962 1.1012 20 16 -2.2180 -7.8207 1.1763 21 7 -3.3357 -7.1500 2.2572 22 6 -2.8987 -5.9485 2.5392 23 8 -3.5341 -5.0932 3.3811 24 6 0.7906 -2.8099 1.4515 25 1 2.5929 1.3629 0.8900 26 1 2.5929 1.3629 -0.8900 27 1 2.8567 -1.1670 0.0060 28 1 2.3122 -3.2595 -1.6083 29 1 2.9312 -3.6542 0.0130 30 1 0.3441 -4.7285 -1.2002 31 1 1.8733 -5.6309 -1.0671 32 1 0.2574 -6.1402 0.7988 33 1 1.8042 -5.4695 1.3774 34 1 1.6924 -2.8238 2.0636 35 1 0.0857 -2.0813 1.8523 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 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 REAL300032184030.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 13:33:38 Heat of formation + Delta-G solvation = 297.445318 kcal Electronic energy + Delta-G solvation = -33707.491083 eV Core-core repulsion = 27878.821178 eV Total energy + Delta-G solvation = -5828.669905 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 31.44 seconds Orbital eigenvalues (eV) -43.56041 -43.45872 -42.71745 -42.51453 -42.18331 -40.90314 -39.84424 -38.11805 -36.94996 -35.19195 -32.95353 -32.13295 -31.37409 -30.03873 -28.89264 -26.39686 -24.33090 -23.39256 -21.53988 -21.26033 -19.84551 -18.50311 -18.20688 -17.93054 -17.03092 -16.80406 -15.99568 -15.49131 -15.17353 -14.92178 -14.65148 -14.31867 -14.14001 -14.03190 -13.84076 -13.83557 -13.76607 -13.44075 -13.18106 -13.03992 -12.96722 -12.86263 -12.79202 -12.58707 -12.45061 -12.26364 -12.04248 -11.97909 -11.90659 -11.74989 -11.30599 -11.21782 -11.08160 -10.93103 -10.87318 -10.68818 -10.43825 -10.06130 -9.97417 -9.94184 -9.07647 -8.88794 -8.50802 -8.31257 -7.46971 -6.39926 -3.93952 -3.73872 -2.32858 1.40573 1.45670 1.72580 2.56915 3.15629 3.29819 3.33936 3.44491 3.50586 3.56008 4.28372 4.46512 4.62255 4.71885 4.90292 5.05072 5.28034 5.32428 5.40516 5.53607 5.63450 5.70870 5.72951 5.93633 5.97807 6.18390 6.38903 6.50134 6.59048 7.01726 7.10958 7.73756 8.43695 8.84249 9.40285 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.017376 B = 0.002717 C = 0.002484 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1611.068727 B =10304.393638 C =11271.039788 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.441 6.441 2 C 0.461 3.539 3 C 0.358 3.642 4 F 0.006 6.994 5 F -0.293 7.293 6 F -0.200 7.200 7 F -0.210 7.210 8 F -0.060 7.060 9 N -0.702 5.702 10 C 0.134 3.866 11 H 0.103 0.897 12 C -0.124 4.124 13 C -0.124 4.124 14 C 0.059 3.941 15 N -0.609 5.609 16 C 0.605 3.395 17 O -0.494 6.494 18 C -0.043 4.043 19 N -0.491 5.491 20 S 0.379 5.621 21 N -0.590 5.590 22 C 0.384 3.616 23 O -0.655 6.655 24 C 0.105 3.895 25 H 0.183 0.817 26 H 0.175 0.825 27 H 0.407 0.593 28 H 0.072 0.928 29 H 0.072 0.928 30 H 0.070 0.930 31 H 0.080 0.920 32 H 0.165 0.835 33 H 0.054 0.946 34 H 0.066 0.934 35 H 0.098 0.902 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.053 5.462 -11.117 26.170 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 -0.311 6.311 2 C 0.242 3.758 3 C 0.309 3.691 4 F 0.006 6.994 5 F -0.290 7.290 6 F -0.196 7.196 7 F -0.208 7.208 8 F -0.059 7.059 9 N -0.357 5.357 10 C 0.031 3.969 11 H 0.121 0.879 12 C -0.163 4.163 13 C -0.163 4.163 14 C -0.066 4.066 15 N -0.346 5.346 16 C 0.389 3.611 17 O -0.365 6.365 18 C -0.235 4.235 19 N -0.337 5.337 20 S 0.422 5.578 21 N -0.466 5.466 22 C 0.167 3.833 23 O -0.562 6.562 24 C -0.020 4.020 25 H 0.200 0.800 26 H 0.192 0.808 27 H 0.243 0.757 28 H 0.091 0.909 29 H 0.091 0.909 30 H 0.089 0.911 31 H 0.099 0.901 32 H 0.180 0.820 33 H 0.072 0.928 34 H 0.084 0.916 35 H 0.116 0.884 Dipole moment (debyes) X Y Z Total from point charges 21.456 4.491 -11.206 24.619 hybrid contribution 0.475 2.166 0.470 2.267 sum 21.930 6.657 -10.737 25.309 Atomic orbital electron populations 1.91124 1.12191 1.84646 1.43129 1.20383 0.90220 0.84817 0.80422 1.30919 0.69547 0.58556 1.10080 1.99969 1.25201 1.86926 1.87313 1.99926 1.59698 1.71347 1.97981 1.99916 1.95657 1.99509 1.24520 1.99915 1.46314 1.88009 1.86572 1.99949 1.80578 1.72223 1.53170 1.45727 1.10601 1.03683 1.75706 1.21720 0.96557 0.79932 0.98718 0.87886 1.21866 0.98497 0.94776 1.01120 1.21826 1.00504 0.95527 0.98429 1.23153 0.98669 0.93767 0.91034 1.47779 1.19388 1.08469 1.58998 1.17172 0.79417 0.85800 0.78702 1.90832 1.64625 1.42946 1.38105 1.22880 1.01036 0.95537 1.04080 1.71824 1.30622 1.07930 1.23275 1.81635 1.10423 1.23504 1.42198 1.77582 1.26242 1.15853 1.26912 1.20815 0.86729 0.87550 0.88253 1.93966 1.66651 1.51427 1.44141 1.21773 0.99140 0.86573 0.94496 0.79979 0.80814 0.75740 0.90930 0.90915 0.91097 0.90127 0.81980 0.92769 0.91564 0.88376 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 672. 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 -6.28 12.13 5.56 0.07 -6.21 16 2 C 0.46 3.38 7.12 -10.98 -0.08 3.30 16 3 C 0.36 1.36 5.47 36.01 0.20 1.56 16 4 F 0.01 0.10 16.66 2.25 0.04 0.13 16 5 F -0.29 -4.01 15.88 2.25 0.04 -3.97 16 6 F -0.20 -3.14 13.71 2.25 0.03 -3.10 16 7 F -0.21 -2.71 15.87 2.25 0.04 -2.67 16 8 F -0.06 -0.94 13.71 2.25 0.03 -0.91 16 9 N -0.70 -3.11 5.08 -53.69 -0.27 -3.38 16 10 C 0.13 1.21 2.60 -67.82 -0.18 1.03 16 11 H 0.10 1.27 7.58 -51.93 -0.39 0.87 16 12 C -0.12 -0.79 5.35 -26.69 -0.14 -0.94 16 13 C -0.12 -1.18 6.08 -26.61 -0.16 -1.34 16 14 C 0.06 0.79 6.27 -3.71 -0.02 0.77 16 15 N -0.61 -10.38 2.97 -174.00 -0.52 -10.90 16 16 C 0.61 14.48 7.66 -12.48 -0.10 14.39 16 17 O -0.49 -13.97 15.20 -12.84 -0.20 -14.16 16 18 C -0.04 -1.11 6.54 -83.92 -0.55 -1.66 16 19 N -0.49 -10.35 7.41 24.03 0.18 -10.17 16 20 S 0.38 7.94 24.20 -107.50 -2.60 5.34 16 21 N -0.59 -16.58 12.18 28.49 0.35 -16.24 16 22 C 0.38 11.80 8.18 -17.49 -0.14 11.66 16 23 O -0.65 -23.80 17.66 -37.23 -0.66 -24.46 16 24 C 0.11 1.38 5.99 -3.71 -0.02 1.36 16 25 H 0.18 -0.22 7.65 -51.93 -0.40 -0.62 16 26 H 0.17 -0.27 7.65 -51.93 -0.40 -0.67 16 27 H 0.41 -0.33 8.60 -40.82 -0.35 -0.68 16 28 H 0.07 0.34 8.14 -51.93 -0.42 -0.09 16 29 H 0.07 0.33 8.14 -51.93 -0.42 -0.10 16 30 H 0.07 0.81 8.14 -51.93 -0.42 0.38 16 31 H 0.08 0.59 8.14 -51.93 -0.42 0.17 16 32 H 0.17 2.63 3.55 -92.22 -0.33 2.30 16 33 H 0.05 0.62 8.14 -51.93 -0.42 0.20 16 34 H 0.07 0.69 8.14 -51.93 -0.42 0.26 16 35 H 0.10 1.65 7.06 -51.93 -0.37 1.28 16 LS Contribution 324.86 15.07 4.90 4.90 Total: -1.00 -47.79 324.86 -4.55 -52.34 By element: Atomic # 1 Polarization: 8.10 SS G_CDS: -4.77 Total: 3.33 kcal Atomic # 6 Polarization: 31.32 SS G_CDS: -1.20 Total: 30.13 kcal Atomic # 7 Polarization: -40.42 SS G_CDS: -0.26 Total: -40.68 kcal Atomic # 8 Polarization: -44.04 SS G_CDS: -0.79 Total: -44.83 kcal Atomic # 9 Polarization: -10.69 SS G_CDS: 0.17 Total: -10.52 kcal Atomic # 16 Polarization: 7.94 SS G_CDS: -2.60 Total: 5.34 kcal Total LS contribution 4.90 Total: 4.90 kcal Total: -47.79 -4.55 -52.34 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. REAL300032184030.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 349.790 kcal (2) G-P(sol) polarization free energy of solvation -47.794 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 301.997 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.551 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.345 kcal (6) G-S(sol) free energy of system = (1) + (5) 297.445 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.44 seconds