Wall clock time and date at job start Wed Jan 15 2020 15:02:20 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 1.21292 * 1 3 3 C 1.50698 * 120.00124 * 2 1 4 Xx 1.81006 * 109.46934 * 0.02562 * 3 2 1 5 4 F 4.17171 * 69.38407 * 0.02562 * 2 1 3 6 5 F 1.61001 * 89.99907 * 135.00116 * 4 3 2 7 6 F 1.61005 * 89.99950 * 314.99658 * 4 3 2 8 7 F 1.61006 * 89.99736 * 225.00006 * 4 3 2 9 8 F 1.60993 * 90.00122 * 44.99852 * 4 3 2 10 9 N 1.34775 * 119.99740 * 179.72728 * 2 1 3 11 10 C 1.46504 * 119.99924 * 354.97466 * 10 2 1 12 11 C 1.52998 * 112.84701 * 75.11706 * 11 10 2 13 12 N 1.46501 * 109.47421 * 49.00769 * 12 11 10 14 13 C 1.34780 * 120.00107 * 175.04180 * 13 12 11 15 14 O 1.21597 * 119.99787 * 359.97438 * 14 13 12 16 15 C 1.47505 * 119.99929 * 180.02562 * 14 13 12 17 16 N 1.31178 * 122.58183 * 0.29427 * 16 14 13 18 17 S 1.56198 * 108.93714 * 179.97438 * 17 16 14 19 18 N 1.69334 * 97.40012 * 359.97438 * 18 17 16 20 19 C 1.30930 * 106.29875 * 359.75385 * 19 18 17 21 20 O 1.35795 * 123.73862 * 179.97438 * 20 19 18 22 21 C 1.53778 * 113.61276 * 206.41659 * 11 10 2 23 22 C 1.53783 * 87.08140 * 89.12202 * 22 11 10 24 23 C 1.53780 * 113.61907 * 303.91646 * 11 10 2 25 24 H 1.09000 * 109.47193 * 119.99389 * 3 2 1 26 25 H 1.08996 * 109.47346 * 240.00143 * 3 2 1 27 26 H 0.96995 * 120.00161 * 174.98518 * 10 2 1 28 27 H 1.08994 * 109.47327 * 169.01409 * 12 11 10 29 28 H 1.09007 * 109.47040 * 289.01108 * 12 11 10 30 29 H 0.96999 * 119.99397 * 355.04876 * 13 12 11 31 30 H 1.09001 * 113.61539 * 203.66811 * 22 11 10 32 31 H 1.09000 * 113.61974 * 334.57336 * 22 11 10 33 32 H 1.09001 * 113.62017 * 139.97634 * 23 22 11 34 33 H 1.09002 * 113.61247 * 270.88622 * 23 22 11 35 34 H 1.09001 * 113.61100 * 25.43530 * 24 11 10 36 35 H 1.08999 * 113.61700 * 156.32937 * 24 11 10 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 9 -0.2559 3.9046 0.0017 5 9 1.6560 3.4204 1.1390 6 9 -0.0755 1.9413 -1.1376 7 9 1.6551 3.4209 -1.1379 8 9 -0.0747 1.9408 1.1393 9 7 1.8867 -1.1672 0.0056 10 6 1.1584 -2.4329 0.1227 11 6 0.4467 -2.8308 -1.1719 12 7 1.3812 -2.7257 -2.2952 13 6 1.0029 -3.1235 -3.5261 14 8 -0.1140 -3.5701 -3.7042 15 6 1.9441 -3.0182 -4.6570 16 7 3.1622 -2.5507 -4.5210 17 16 3.8751 -2.5819 -5.9105 18 7 2.5893 -3.2312 -6.8008 19 6 1.6098 -3.4143 -5.9515 20 8 0.3991 -3.9242 -6.2952 21 6 1.9904 -3.5672 0.7440 22 6 1.4802 -3.0856 2.1125 23 6 0.2612 -2.5145 1.3690 24 1 2.5930 1.3629 0.8900 25 1 2.5931 1.3628 -0.8899 26 1 2.8539 -1.1692 -0.0679 27 1 0.0909 -3.8578 -1.0901 28 1 -0.4001 -2.1653 -1.3403 29 1 2.2723 -2.3699 -2.1529 30 1 1.6409 -4.5636 0.4738 31 1 3.0652 -3.4439 0.6107 32 1 1.2332 -3.8973 2.7968 33 1 2.1100 -2.3223 2.5694 34 1 -0.0600 -1.5412 1.7402 35 1 -0.5611 -3.2230 1.2696 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 REAL300032859055.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 15:02:20 Heat of formation + Delta-G solvation = 302.806301 kcal Electronic energy + Delta-G solvation = -34051.581573 eV Core-core repulsion = 28223.144137 eV Total energy + Delta-G solvation = -5828.437436 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 30.22 seconds Orbital eigenvalues (eV) -43.51060 -43.40956 -42.73912 -42.60137 -42.12831 -41.45458 -39.41813 -38.75519 -37.37499 -34.51470 -34.01887 -32.46152 -30.37109 -29.95129 -28.20290 -26.32732 -25.23679 -23.08446 -21.74313 -20.42401 -19.98451 -19.01208 -18.33273 -17.67109 -17.18437 -16.63849 -16.42082 -15.51179 -15.26099 -15.06522 -14.91458 -14.29676 -14.22331 -14.16040 -13.84515 -13.77605 -13.73594 -13.25308 -13.17620 -13.00787 -12.92953 -12.85519 -12.76213 -12.61945 -12.51602 -12.30731 -12.04207 -11.96692 -11.90173 -11.59873 -11.48352 -11.39209 -11.19746 -10.93468 -10.88059 -10.52034 -10.44894 -10.38680 -9.94047 -9.86586 -9.37656 -9.00981 -8.71757 -8.46466 -7.45425 -6.38651 -3.94561 -3.71127 -2.31896 1.43174 1.51008 1.70765 2.65612 3.20937 3.31560 3.37128 3.47928 3.50730 3.57014 3.89285 4.12064 4.30612 4.34730 4.61490 4.77248 5.15814 5.24760 5.29904 5.43458 5.44934 5.56873 5.61374 5.76343 5.89911 5.97287 6.09377 6.35081 6.66350 6.76807 7.06220 7.87785 8.48379 8.88439 9.42042 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.009977 B = 0.003648 C = 0.003068 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2805.835998 B = 7673.272802 C = 9125.225263 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 0.469 3.531 3 C 0.354 3.646 4 F -0.002 7.002 5 F -0.300 7.300 6 F -0.175 7.175 7 F -0.195 7.195 8 F -0.081 7.081 9 N -0.689 5.689 10 C 0.141 3.859 11 C 0.123 3.877 12 N -0.729 5.729 13 C 0.604 3.396 14 O -0.499 6.499 15 C -0.051 4.051 16 N -0.502 5.502 17 S 0.389 5.611 18 N -0.596 5.596 19 C 0.383 3.617 20 O -0.657 6.657 21 C -0.130 4.130 22 C -0.141 4.141 23 C -0.132 4.132 24 H 0.183 0.817 25 H 0.175 0.825 26 H 0.410 0.590 27 H 0.084 0.916 28 H 0.077 0.923 29 H 0.397 0.603 30 H 0.106 0.894 31 H 0.079 0.921 32 H 0.076 0.924 33 H 0.081 0.919 34 H 0.084 0.916 35 H 0.101 0.899 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.109 4.809 22.457 25.093 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 0.250 3.750 3 C 0.305 3.695 4 F -0.002 7.002 5 F -0.297 7.297 6 F -0.172 7.172 7 F -0.193 7.193 8 F -0.080 7.080 9 N -0.345 5.345 10 C 0.056 3.944 11 C -0.003 4.003 12 N -0.384 5.384 13 C 0.386 3.614 14 O -0.370 6.370 15 C -0.243 4.243 16 N -0.349 5.349 17 S 0.429 5.571 18 N -0.472 5.472 19 C 0.165 3.835 20 O -0.564 6.564 21 C -0.167 4.167 22 C -0.178 4.178 23 C -0.170 4.170 24 H 0.200 0.800 25 H 0.193 0.807 26 H 0.247 0.753 27 H 0.102 0.898 28 H 0.095 0.905 29 H 0.232 0.768 30 H 0.125 0.875 31 H 0.098 0.902 32 H 0.095 0.905 33 H 0.100 0.900 34 H 0.103 0.897 35 H 0.120 0.880 Dipole moment (debyes) X Y Z Total from point charges 9.598 4.741 21.573 24.083 hybrid contribution -0.789 0.530 0.536 1.091 sum 8.809 5.271 22.109 24.376 Atomic orbital electron populations 1.91055 1.12108 1.84765 1.43158 1.20279 0.90142 0.84571 0.80001 1.30942 0.69704 0.58628 1.10187 1.99968 1.24926 1.87589 1.87688 1.99926 1.60493 1.71452 1.97804 1.99920 1.95724 1.99547 1.21961 1.99917 1.45728 1.87496 1.86205 1.99948 1.81975 1.73900 1.52195 1.45315 1.10855 1.03122 1.75181 1.21905 0.94959 0.81963 0.95540 1.21591 0.92826 1.02554 0.83285 1.45662 1.17339 1.67878 1.07556 1.17039 0.85964 0.77607 0.80776 1.90831 1.19777 1.43306 1.83067 1.22872 0.91650 1.11242 0.98563 1.72037 1.11669 1.19469 1.31751 1.81469 1.28130 1.56263 0.91266 1.77568 1.04863 1.39210 1.25577 1.20871 0.91538 0.85865 0.85178 1.93954 1.16666 1.59956 1.85798 1.23299 1.00190 0.97864 0.95374 1.22906 0.97506 1.01005 0.96430 1.23225 0.97290 1.03284 0.93232 0.79990 0.80722 0.75309 0.89806 0.90456 0.76831 0.87530 0.90241 0.90487 0.90024 0.89746 0.88023 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 625. 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 -5.49 10.47 5.55 0.06 -5.43 16 2 C 0.47 3.38 6.66 -10.99 -0.07 3.30 16 3 C 0.35 1.62 5.47 36.00 0.20 1.82 16 4 F 0.00 -0.03 16.66 2.25 0.04 0.01 16 5 F -0.30 -4.06 15.87 2.25 0.04 -4.03 16 6 F -0.18 -2.91 13.71 2.25 0.03 -2.88 16 7 F -0.19 -2.79 15.88 2.25 0.04 -2.76 16 8 F -0.08 -1.13 13.71 2.25 0.03 -1.09 16 9 N -0.69 -3.23 4.38 -46.85 -0.21 -3.43 16 10 C 0.14 1.03 0.67 -131.01 -0.09 0.94 16 11 C 0.12 1.56 5.09 -4.04 -0.02 1.54 16 12 N -0.73 -11.37 5.44 -61.36 -0.33 -11.70 16 13 C 0.60 13.99 7.81 -12.48 -0.10 13.89 16 14 O -0.50 -13.74 15.72 -13.01 -0.20 -13.94 16 15 C -0.05 -1.29 6.69 -83.92 -0.56 -1.85 16 16 N -0.50 -10.61 10.83 24.03 0.26 -10.35 16 17 S 0.39 8.22 24.20 -107.50 -2.60 5.62 16 18 N -0.60 -16.86 12.18 28.50 0.35 -16.51 16 19 C 0.38 11.80 8.19 -17.49 -0.14 11.66 16 20 O -0.66 -23.81 17.64 -37.39 -0.66 -24.47 16 21 C -0.13 -0.65 7.39 -25.92 -0.19 -0.84 16 22 C -0.14 -0.61 7.99 -25.92 -0.21 -0.82 16 23 C -0.13 -0.90 6.88 -25.92 -0.18 -1.08 16 24 H 0.18 -0.19 7.65 -51.93 -0.40 -0.58 16 25 H 0.18 0.15 7.65 -51.93 -0.40 -0.25 16 26 H 0.41 0.21 8.75 -40.82 -0.36 -0.15 16 27 H 0.08 1.09 7.95 -51.93 -0.41 0.67 16 28 H 0.08 1.20 7.63 -51.93 -0.40 0.81 16 29 H 0.40 5.05 7.45 -40.82 -0.30 4.75 16 30 H 0.11 0.62 7.97 -51.93 -0.41 0.20 16 31 H 0.08 0.28 8.13 -51.93 -0.42 -0.14 16 32 H 0.08 0.32 8.14 -51.93 -0.42 -0.11 16 33 H 0.08 0.26 8.14 -51.93 -0.42 -0.16 16 34 H 0.08 0.69 6.74 -51.93 -0.35 0.34 16 35 H 0.10 0.71 8.10 -51.93 -0.42 0.29 16 LS Contribution 333.83 15.07 5.03 5.03 Total: -1.00 -47.49 333.83 -4.22 -51.71 By element: Atomic # 1 Polarization: 10.39 SS G_CDS: -4.72 Total: 5.67 kcal Atomic # 6 Polarization: 29.92 SS G_CDS: -1.36 Total: 28.56 kcal Atomic # 7 Polarization: -42.06 SS G_CDS: 0.07 Total: -41.99 kcal Atomic # 8 Polarization: -43.04 SS G_CDS: -0.81 Total: -43.84 kcal Atomic # 9 Polarization: -10.92 SS G_CDS: 0.17 Total: -10.75 kcal Atomic # 16 Polarization: 8.22 SS G_CDS: -2.60 Total: 5.62 kcal Total LS contribution 5.03 Total: 5.03 kcal Total: -47.49 -4.22 -51.71 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. REAL300032859055.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 354.512 kcal (2) G-P(sol) polarization free energy of solvation -47.486 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 307.025 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.219 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.705 kcal (6) G-S(sol) free energy of system = (1) + (5) 302.806 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 30.22 seconds