Wall clock time and date at job start Wed Jan 15 2020 15:18:12 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 1.60999 * 89.99917 * 315.00002 * 4 3 2 7 6 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 8 7 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 9 8 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46497 * 119.99525 * 0.02562 * 10 2 1 12 11 H 1.08997 * 110.01883 * 34.29857 * 11 10 2 13 12 C 1.54261 * 110.03427 * 272.90294 * 11 10 2 14 13 C 1.54886 * 104.19850 * 217.10685 * 13 11 10 15 14 C 1.54889 * 102.74737 * 37.94382 * 14 13 11 16 15 C 1.53877 * 110.03123 * 155.68569 * 11 10 2 17 16 H 1.08998 * 110.02673 * 0.02562 * 16 11 10 18 17 N 1.46498 * 110.13476 * 238.57774 * 16 11 10 19 18 C 1.34770 * 120.00231 * 156.38587 * 18 16 11 20 19 O 1.21600 * 119.99973 * 0.02562 * 19 18 16 21 20 C 1.47509 * 120.00069 * 179.97438 * 19 18 16 22 21 N 1.31168 * 122.58200 * 0.29340 * 21 19 18 23 22 S 1.56196 * 108.94052 * 179.97438 * 22 21 19 24 23 N 1.69339 * 97.39800 * 0.02562 * 23 22 21 25 24 C 1.30925 * 106.29673 * 359.74532 * 24 23 22 26 25 O 1.35796 * 123.73661 * 179.97438 * 25 24 23 27 26 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 28 27 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 29 28 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 30 29 H 1.08997 * 110.48728 * 335.78818 * 13 11 10 31 30 H 1.09007 * 110.48842 * 98.42737 * 13 11 10 32 31 H 1.09002 * 110.75459 * 156.25292 * 14 13 11 33 32 H 1.08999 * 110.76096 * 279.62794 * 14 13 11 34 33 H 1.08998 * 110.48545 * 80.73535 * 15 14 13 35 34 H 1.09002 * 110.48749 * 203.37528 * 15 14 13 36 35 H 0.97006 * 119.99711 * 336.38694 * 18 16 11 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 -0.0747 1.9407 -1.1394 6 9 1.6549 3.4209 1.1379 7 9 -0.0757 1.9413 1.1376 8 9 1.6557 3.4205 -1.1390 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 1 0.2353 -2.3386 -0.5666 12 6 0.8260 -2.8501 1.4605 13 6 0.9842 -4.3908 1.4603 14 6 2.2070 -4.6087 0.5349 15 6 2.0320 -3.5538 -0.5784 16 1 3.0030 -3.1523 -0.8683 17 7 1.3707 -4.1545 -1.7395 18 6 2.1016 -4.7864 -2.6791 19 8 3.3099 -4.8582 -2.5630 20 6 1.4357 -5.3917 -3.8479 21 7 0.1372 -5.3403 -4.0262 22 16 -0.2214 -6.0764 -5.3563 23 7 1.3537 -6.5211 -5.7910 24 6 2.1387 -6.0583 -4.8509 25 8 3.4873 -6.2178 -4.8482 26 1 2.5930 1.3630 0.8901 27 1 2.5930 1.3630 -0.8899 28 1 2.8568 -1.1670 0.0053 29 1 1.5302 -2.3943 2.1564 30 1 -0.1969 -2.5717 1.7145 31 1 1.1904 -4.7581 2.4657 32 1 0.0968 -4.8703 1.0472 33 1 3.1344 -4.4369 1.0814 34 1 2.1922 -5.6138 0.1134 35 1 0.4068 -4.0975 -1.8320 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 REAL300033053715.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 15:18:12 Heat of formation + Delta-G solvation = 269.563393 kcal Electronic energy + Delta-G solvation = -33189.669997 eV Core-core repulsion = 27359.791041 eV Total energy + Delta-G solvation = -5829.878956 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 32.40 seconds Orbital eigenvalues (eV) -43.28842 -43.10689 -42.81935 -42.70434 -42.47882 -41.09152 -39.73953 -38.48444 -37.13563 -34.89563 -33.47499 -32.36192 -31.03772 -30.00574 -28.28674 -27.53094 -25.17155 -21.96397 -21.55531 -21.20676 -20.01778 -19.07596 -18.48486 -17.79744 -17.21975 -16.97401 -16.50439 -15.81012 -15.47631 -14.94329 -14.78761 -14.59156 -14.24442 -13.98195 -13.63698 -13.57959 -13.48618 -13.24161 -13.18913 -13.07833 -12.90641 -12.83989 -12.73810 -12.65490 -12.58503 -12.44917 -12.28741 -12.24657 -11.81677 -11.51128 -11.44276 -11.37499 -11.34178 -11.01899 -10.83102 -10.67359 -10.46440 -10.42033 -10.10324 -10.05259 -9.44938 -9.05299 -8.86999 -8.50384 -7.50009 -6.43011 -4.05540 -3.52033 -2.62604 1.24456 1.47621 1.51798 2.63425 3.05147 3.11811 3.20882 3.29862 3.43871 3.52142 3.95196 4.19801 4.53200 4.57791 4.78657 4.94441 5.07667 5.09695 5.23700 5.28695 5.50946 5.58984 5.69017 5.85048 5.95262 5.99045 6.05702 6.23355 6.62622 6.71008 6.90772 7.77821 8.44193 8.76789 9.37325 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.012925 B = 0.002667 C = 0.002461 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2165.902732 B =10496.199016 C =11376.139311 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.449 6.449 2 C 0.464 3.536 3 C 0.386 3.614 4 F -0.142 7.142 5 F -0.116 7.116 6 F -0.218 7.218 7 F -0.129 7.129 8 F -0.205 7.205 9 N -0.699 5.699 10 C 0.137 3.863 11 H 0.109 0.891 12 C -0.132 4.132 13 C -0.123 4.123 14 C -0.133 4.133 15 C 0.140 3.860 16 H 0.098 0.902 17 N -0.725 5.725 18 C 0.610 3.390 19 O -0.502 6.502 20 C -0.057 4.057 21 N -0.499 5.499 22 S 0.399 5.601 23 N -0.598 5.598 24 C 0.384 3.616 25 O -0.659 6.659 26 H 0.190 0.810 27 H 0.191 0.809 28 H 0.411 0.589 29 H 0.077 0.923 30 H 0.079 0.921 31 H 0.074 0.926 32 H 0.073 0.927 33 H 0.078 0.922 34 H 0.081 0.919 35 H 0.405 0.595 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.762 10.124 16.799 19.629 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 -0.320 6.320 2 C 0.245 3.755 3 C 0.339 3.661 4 F -0.142 7.142 5 F -0.114 7.114 6 F -0.216 7.216 7 F -0.127 7.127 8 F -0.204 7.204 9 N -0.354 5.354 10 C 0.034 3.966 11 H 0.127 0.873 12 C -0.171 4.171 13 C -0.161 4.161 14 C -0.172 4.172 15 C 0.033 3.967 16 H 0.116 0.884 17 N -0.381 5.381 18 C 0.392 3.608 19 O -0.373 6.373 20 C -0.249 4.249 21 N -0.346 5.346 22 S 0.439 5.561 23 N -0.474 5.474 24 C 0.167 3.833 25 O -0.567 6.567 26 H 0.207 0.793 27 H 0.208 0.792 28 H 0.247 0.753 29 H 0.096 0.904 30 H 0.098 0.902 31 H 0.093 0.907 32 H 0.092 0.908 33 H 0.097 0.903 34 H 0.100 0.900 35 H 0.241 0.759 Dipole moment (debyes) X Y Z Total from point charges -1.854 9.604 15.924 18.688 hybrid contribution 0.741 1.119 0.746 1.535 sum -1.112 10.723 16.670 19.852 Atomic orbital electron populations 1.91052 1.12013 1.84932 1.44022 1.20278 0.90150 0.84575 0.80454 1.31279 0.65783 0.57373 1.11622 1.99999 1.68190 1.46082 1.99973 1.99922 1.74709 1.40806 1.95970 1.99923 1.48040 1.79428 1.94243 1.99919 1.75912 1.41149 1.95709 1.99924 1.47514 1.78464 1.94453 1.45937 1.10956 1.03564 1.74958 1.22262 0.96105 0.79820 0.98423 0.87264 1.22798 1.02919 0.96892 0.94476 1.22515 0.98851 0.94493 1.00270 1.22829 0.98409 1.00181 0.95818 1.21603 0.96513 0.91937 0.86612 0.88434 1.45941 1.11073 1.58743 1.22354 1.17033 0.86037 0.77328 0.80382 1.90808 1.13142 1.57203 1.76152 1.22820 0.88368 1.11218 1.02508 1.72076 1.19022 1.21072 1.22410 1.81528 1.20604 1.43465 1.10504 1.77548 0.98407 1.40282 1.31137 1.20855 0.93594 0.84610 0.84287 1.93942 1.02470 1.74205 1.86041 0.79282 0.79211 0.75275 0.90421 0.90226 0.90704 0.90783 0.90324 0.90028 0.75876 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 683. 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 -5.00 12.13 5.55 0.07 -4.93 16 2 C 0.46 2.58 7.15 -10.98 -0.08 2.50 16 3 C 0.39 0.98 5.47 36.01 0.20 1.18 16 4 F -0.14 -2.56 16.66 2.25 0.04 -2.53 16 5 F -0.12 -1.70 13.72 2.25 0.03 -1.67 16 6 F -0.22 -2.70 15.87 2.25 0.04 -2.66 16 7 F -0.13 -1.78 13.70 2.25 0.03 -1.75 16 8 F -0.21 -2.66 15.88 2.25 0.04 -2.62 16 9 N -0.70 -2.60 5.04 -52.73 -0.27 -2.87 16 10 C 0.14 0.97 3.00 -66.82 -0.20 0.77 16 11 H 0.11 0.99 7.05 -51.93 -0.37 0.63 16 12 C -0.13 -0.79 6.53 -25.08 -0.16 -0.96 16 13 C -0.12 -0.86 6.91 -24.74 -0.17 -1.03 16 14 C -0.13 -1.22 6.54 -25.01 -0.16 -1.38 16 15 C 0.14 1.40 2.99 -66.75 -0.20 1.20 16 16 H 0.10 0.98 7.07 -51.93 -0.37 0.61 16 17 N -0.72 -10.67 5.04 -53.71 -0.27 -10.94 16 18 C 0.61 13.11 7.80 -12.48 -0.10 13.01 16 19 O -0.50 -12.40 15.40 -13.01 -0.20 -12.60 16 20 C -0.06 -1.42 6.69 -83.92 -0.56 -1.98 16 21 N -0.50 -10.83 10.83 24.03 0.26 -10.57 16 22 S 0.40 8.58 24.20 -107.50 -2.60 5.97 16 23 N -0.60 -16.70 12.18 28.50 0.35 -16.35 16 24 C 0.38 11.53 8.19 -17.49 -0.14 11.38 16 25 O -0.66 -23.05 17.64 -37.39 -0.66 -23.71 16 26 H 0.19 -0.61 7.65 -51.92 -0.40 -1.01 16 27 H 0.19 -0.42 7.65 -51.93 -0.40 -0.81 16 28 H 0.41 -0.06 8.31 -40.82 -0.34 -0.40 16 29 H 0.08 0.34 8.05 -51.93 -0.42 -0.08 16 30 H 0.08 0.55 8.14 -51.92 -0.42 0.12 16 31 H 0.07 0.44 8.14 -51.93 -0.42 0.02 16 32 H 0.07 0.58 8.14 -51.93 -0.42 0.16 16 33 H 0.08 0.59 8.14 -51.93 -0.42 0.16 16 34 H 0.08 1.00 8.04 -51.93 -0.42 0.58 16 35 H 0.41 5.59 7.79 -40.82 -0.32 5.27 16 LS Contribution 333.73 15.07 5.03 5.03 Total: -1.00 -47.84 333.73 -4.42 -52.26 By element: Atomic # 1 Polarization: 9.96 SS G_CDS: -4.71 Total: 5.25 kcal Atomic # 6 Polarization: 26.26 SS G_CDS: -1.58 Total: 24.68 kcal Atomic # 7 Polarization: -40.79 SS G_CDS: 0.07 Total: -40.72 kcal Atomic # 8 Polarization: -40.45 SS G_CDS: -0.79 Total: -41.24 kcal Atomic # 9 Polarization: -11.40 SS G_CDS: 0.17 Total: -11.23 kcal Atomic # 16 Polarization: 8.58 SS G_CDS: -2.60 Total: 5.97 kcal Total LS contribution 5.03 Total: 5.03 kcal Total: -47.84 -4.42 -52.26 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. REAL300033053715.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 321.822 kcal (2) G-P(sol) polarization free energy of solvation -47.841 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 273.981 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.418 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.259 kcal (6) G-S(sol) free energy of system = (1) + (5) 269.563 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.40 seconds