Wall clock time and date at job start Wed Jan 15 2020 14:39:31 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 C 1.53006 * 1 3 3 C 1.52999 * 109.46623 * 2 1 4 4 N 1.46504 * 109.46795 * 174.99907 * 3 2 1 5 5 C 1.46502 * 120.00103 * 90.00070 * 4 3 2 6 6 C 1.34779 * 120.00181 * 270.00297 * 4 3 2 7 7 O 1.21288 * 119.99712 * 359.97438 * 6 4 3 8 8 C 1.50700 * 120.00278 * 180.02562 * 6 4 3 9 Xx 1.80998 * 109.47254 * 179.97438 * 8 6 4 10 9 F 7.02943 * 134.40509 * 71.71190 * 2 1 3 11 10 F 1.60996 * 90.00049 * 44.99597 * 9 8 6 12 11 F 1.60996 * 89.99951 * 224.99597 * 9 8 6 13 12 F 1.60995 * 90.00141 * 134.99464 * 9 8 6 14 13 F 1.61002 * 89.99770 * 314.99711 * 9 8 6 15 14 N 1.46496 * 109.46995 * 120.00063 * 2 1 3 16 15 C 1.34779 * 119.99965 * 85.00573 * 15 2 1 17 16 O 1.21589 * 119.99816 * 359.97438 * 16 15 2 18 17 C 1.47513 * 119.99693 * 179.97438 * 16 15 2 19 18 N 1.31172 * 122.58378 * 0.28749 * 18 16 15 20 19 S 1.56185 * 108.93847 * 179.97438 * 19 18 16 21 20 N 1.69344 * 97.40158 * 359.97438 * 20 19 18 22 21 C 1.30929 * 106.29264 * 359.75722 * 21 20 19 23 22 O 1.35793 * 123.73275 * 180.02562 * 22 21 20 24 23 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 25 24 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 26 25 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 27 26 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 28 27 H 1.08997 * 109.47756 * 294.99575 * 3 2 1 29 28 H 1.09001 * 109.47317 * 55.00458 * 3 2 1 30 29 H 1.09000 * 109.47082 * 89.99696 * 5 4 3 31 30 H 1.08996 * 109.47166 * 210.00092 * 5 4 3 32 31 H 1.09000 * 109.47001 * 330.00292 * 5 4 3 33 32 H 1.09000 * 109.46424 * 299.99835 * 8 6 4 34 33 H 1.08997 * 109.47461 * 59.99452 * 8 6 4 35 34 H 0.97003 * 119.99991 * 264.99646 * 15 2 1 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 6 1.5301 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 7 3.5000 1.4443 0.1204 5 6 4.3343 1.4084 -1.0833 6 6 4.0757 1.4790 1.3386 7 8 3.3850 1.5092 2.3351 8 6 5.5776 1.4814 1.4624 9 9 6.4487 1.5758 4.7682 10 9 4.9368 0.4038 3.5351 11 9 7.1405 2.6608 2.8888 12 9 7.1385 0.3849 2.9555 13 9 4.9387 2.6797 3.4684 14 7 2.0184 -0.6906 1.1961 15 6 2.1472 -2.0322 1.1943 16 8 1.8576 -2.6694 0.2000 17 6 2.6394 -2.7275 2.3986 18 7 2.9608 -2.0914 3.4997 19 16 3.4381 -3.1299 4.5642 20 7 3.2450 -4.5192 3.6154 21 6 2.7923 -4.1123 2.4562 22 8 2.5111 -4.9459 1.4217 23 1 -0.3633 -1.0277 -0.0005 24 1 -0.3633 0.5138 0.8899 25 1 -0.3633 0.5138 -0.8900 26 1 1.8933 -0.5138 -0.8900 27 1 1.7517 1.9299 -0.9313 28 1 1.6053 1.9815 0.8419 29 1 4.5424 2.4267 -1.4117 30 1 5.2722 0.8997 -0.8603 31 1 3.8091 0.8720 -1.8735 32 1 5.9812 0.5776 1.0060 33 1 5.9827 2.3567 0.9547 34 1 2.2491 -0.1823 1.9894 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300032576583.mol2 35 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 14:39:31 Heat of formation + Delta-G solvation = 283.354685 kcal Electronic energy + Delta-G solvation = -33777.341111 eV Core-core repulsion = 28076.286330 eV Total energy + Delta-G solvation = -5701.054780 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 351.069 amu Computer time = 25.16 seconds Orbital eigenvalues (eV) -43.12051 -42.70830 -42.50346 -42.28822 -42.20692 -40.94187 -39.34486 -37.68429 -36.63164 -34.95577 -32.61119 -31.30664 -30.30759 -29.69890 -28.08305 -26.03203 -25.37030 -22.01557 -20.30756 -20.05379 -18.91395 -18.16639 -17.55553 -17.20791 -17.05145 -16.22296 -15.75046 -14.90108 -14.64260 -14.47878 -13.92368 -13.74448 -13.65566 -13.54839 -13.43989 -13.33106 -13.15912 -13.02782 -12.84204 -12.75112 -12.70624 -12.60074 -12.47287 -12.31463 -12.20658 -12.18398 -12.06130 -11.98948 -11.92048 -11.30588 -11.24666 -10.87959 -10.67811 -10.34129 -10.29358 -10.27999 -9.80881 -9.52257 -9.27624 -8.91369 -8.68902 -8.37800 -7.40571 -6.29471 -3.74917 -3.23235 -2.33039 1.48942 1.63797 1.73319 2.79095 2.95516 3.30347 3.41422 3.43781 3.59537 3.67716 4.13535 4.41640 4.61412 4.65632 4.70724 4.88384 5.01630 5.16423 5.36196 5.51323 5.59815 5.78832 6.01305 6.18651 6.21446 6.28796 6.79706 6.90642 7.08152 8.03288 8.56639 8.94506 9.46511 Molecular weight = 351.07amu Principal moments of inertia in cm(-1) A = 0.009737 B = 0.006194 C = 0.004336 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2874.817438 B = 4519.294207 C = 6455.279643 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.163 4.163 2 C 0.125 3.875 3 C 0.112 3.888 4 N -0.599 5.599 5 C 0.054 3.946 6 C 0.459 3.541 7 O -0.442 6.442 8 C 0.377 3.623 9 F -0.136 7.136 10 F -0.059 7.059 11 F -0.238 7.238 12 F -0.210 7.210 13 F -0.146 7.146 14 N -0.730 5.730 15 C 0.606 3.394 16 O -0.507 6.507 17 C -0.061 4.061 18 N -0.488 5.488 19 S 0.409 5.591 20 N -0.601 5.601 21 C 0.384 3.616 22 O -0.658 6.658 23 H 0.070 0.930 24 H 0.059 0.941 25 H 0.064 0.936 26 H 0.091 0.909 27 H 0.107 0.893 28 H 0.100 0.900 29 H 0.078 0.922 30 H 0.070 0.930 31 H 0.098 0.902 32 H 0.181 0.819 33 H 0.182 0.818 34 H 0.411 0.589 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.334 20.240 -10.608 22.970 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 -0.222 4.222 2 C 0.018 3.982 3 C -0.009 4.009 4 N -0.335 5.335 5 C -0.088 4.088 6 C 0.242 3.758 7 O -0.311 6.311 8 C 0.330 3.670 9 F -0.136 7.136 10 F -0.057 7.057 11 F -0.236 7.236 12 F -0.209 7.209 13 F -0.144 7.144 14 N -0.390 5.390 15 C 0.388 3.612 16 O -0.379 6.379 17 C -0.253 4.253 18 N -0.335 5.335 19 S 0.448 5.552 20 N -0.476 5.476 21 C 0.166 3.834 22 O -0.566 6.566 23 H 0.089 0.911 24 H 0.078 0.922 25 H 0.083 0.917 26 H 0.109 0.891 27 H 0.125 0.875 28 H 0.118 0.882 29 H 0.096 0.904 30 H 0.089 0.911 31 H 0.117 0.883 32 H 0.199 0.801 33 H 0.199 0.801 34 H 0.251 0.749 Dipole moment (debyes) X Y Z Total from point charges 2.218 19.608 -9.405 21.859 hybrid contribution -0.077 0.232 -0.426 0.491 sum 2.140 19.840 -9.831 22.245 Atomic orbital electron populations 1.22142 0.94411 1.03738 1.01863 1.21305 0.94821 0.91357 0.90703 1.22176 0.76341 0.97413 1.05017 1.47647 1.08012 1.74093 1.03732 1.22254 0.95025 1.03353 0.88141 1.20231 0.89060 0.80913 0.85633 1.91042 1.62563 1.43429 1.34067 1.31540 0.95303 1.10242 0.29947 1.99999 1.99822 1.14085 1.99733 1.99925 1.91544 1.17170 1.97048 1.99917 1.95186 1.37779 1.90735 1.99922 1.95185 1.34632 1.91128 1.99912 1.95410 1.22125 1.96926 1.46238 1.69041 1.07131 1.16613 1.17079 0.77160 0.80961 0.85966 1.90786 1.48478 1.65716 1.32962 1.22892 1.13387 0.95173 0.93819 1.72188 1.15481 1.38805 1.07004 1.81623 1.56634 0.91164 1.25787 1.77514 1.41854 1.17954 1.10314 1.20865 0.84795 0.88421 0.89291 1.93926 1.67802 1.59169 1.35709 0.91056 0.92153 0.91698 0.89085 0.87500 0.88193 0.90385 0.91145 0.88284 0.80140 0.80059 0.74904 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 621. 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 -0.16 -1.78 9.48 37.16 0.35 -1.43 16 2 C 0.12 1.44 2.88 -67.93 -0.20 1.24 16 3 C 0.11 0.75 5.14 -4.04 -0.02 0.73 16 4 N -0.60 -3.55 2.77 -181.57 -0.50 -4.05 16 5 C 0.05 0.07 10.24 59.85 0.61 0.69 16 6 C 0.46 4.22 6.29 -10.98 -0.07 4.15 16 7 O -0.44 -6.20 9.78 5.55 0.05 -6.14 16 8 C 0.38 2.67 4.02 36.01 0.14 2.82 16 9 F -0.14 -2.91 16.66 2.25 0.04 -2.87 16 10 F -0.06 -1.14 13.71 2.25 0.03 -1.10 16 11 F -0.24 -3.72 15.88 2.25 0.04 -3.69 16 12 F -0.21 -3.65 15.87 2.25 0.04 -3.61 16 13 F -0.15 -2.47 13.71 2.25 0.03 -2.44 16 14 N -0.73 -12.47 4.48 -54.85 -0.25 -12.71 16 15 C 0.61 14.25 7.77 -12.48 -0.10 14.15 16 16 O -0.51 -13.43 15.38 -13.00 -0.20 -13.63 16 17 C -0.06 -1.64 6.69 -83.92 -0.56 -2.21 16 18 N -0.49 -11.89 10.83 24.02 0.26 -11.63 16 19 S 0.41 9.85 24.20 -107.50 -2.60 7.25 16 20 N -0.60 -17.81 12.18 28.50 0.35 -17.46 16 21 C 0.38 12.13 8.19 -17.49 -0.14 11.99 16 22 O -0.66 -23.88 17.64 -37.38 -0.66 -24.53 16 23 H 0.07 1.03 8.14 -51.93 -0.42 0.61 16 24 H 0.06 0.64 8.14 -51.93 -0.42 0.22 16 25 H 0.06 0.49 8.14 -51.93 -0.42 0.07 16 26 H 0.09 1.10 7.58 -51.93 -0.39 0.71 16 27 H 0.11 0.30 8.07 -51.93 -0.42 -0.11 16 28 H 0.10 0.77 7.42 -51.93 -0.39 0.39 16 29 H 0.08 -0.11 8.14 -51.93 -0.42 -0.53 16 30 H 0.07 -0.02 6.44 -51.93 -0.33 -0.36 16 31 H 0.10 0.13 8.07 -51.93 -0.42 -0.29 16 32 H 0.18 0.65 6.91 -51.93 -0.36 0.29 16 33 H 0.18 0.18 7.61 -51.93 -0.40 -0.22 16 34 H 0.41 7.21 5.31 -40.82 -0.22 6.99 16 LS Contribution 323.78 15.07 4.88 4.88 Total: -1.00 -48.77 323.78 -3.09 -51.86 By element: Atomic # 1 Polarization: 12.37 SS G_CDS: -4.61 Total: 7.76 kcal Atomic # 6 Polarization: 32.11 SS G_CDS: 0.02 Total: 32.13 kcal Atomic # 7 Polarization: -45.72 SS G_CDS: -0.14 Total: -45.86 kcal Atomic # 8 Polarization: -43.50 SS G_CDS: -0.80 Total: -44.31 kcal Atomic # 9 Polarization: -13.88 SS G_CDS: 0.17 Total: -13.71 kcal Atomic # 16 Polarization: 9.85 SS G_CDS: -2.60 Total: 7.25 kcal Total LS contribution 4.88 Total: 4.88 kcal Total: -48.77 -3.09 -51.86 kcal The number of atoms in the molecule is 34 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. REAL300032576583.mol2 35 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 335.215 kcal (2) G-P(sol) polarization free energy of solvation -48.770 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 286.444 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.090 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.860 kcal (6) G-S(sol) free energy of system = (1) + (5) 283.355 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.16 seconds