Wall clock time and date at job start Mon Jan 13 2020 18:46:23 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 C 1.53780 * 113.61106 * 87.50351 * 5 4 2 7 7 C 1.53779 * 87.07944 * 139.98735 * 6 5 4 8 8 N 1.46503 * 113.61285 * 220.02059 * 7 6 5 9 9 S 1.65603 * 119.99932 * 214.99922 * 8 7 6 10 10 O 1.42108 * 106.40068 * 178.53988 * 9 8 7 11 11 O 1.42097 * 106.40250 * 311.45744 * 9 8 7 12 12 C 1.76200 * 107.21704 * 65.00060 * 9 8 7 13 13 C 1.38213 * 119.99705 * 270.27024 * 12 9 8 14 14 C 1.38257 * 120.00011 * 180.02562 * 13 12 9 15 15 C 1.38213 * 119.99796 * 359.97438 * 14 13 12 16 16 C 1.38263 * 120.00347 * 359.97438 * 15 14 13 17 Xx 1.80994 * 120.00219 * 179.97438 * 16 15 14 18 17 F 9.79422 * 104.06274 * 232.76053 * 5 1 2 19 18 F 1.61004 * 90.00205 * 315.00304 * 17 16 15 20 19 F 1.61004 * 89.99795 * 135.00304 * 17 16 15 21 20 F 1.61001 * 89.99879 * 45.00365 * 17 16 15 22 21 F 1.61001 * 90.00121 * 225.00365 * 17 16 15 23 22 C 1.38217 * 119.99582 * 359.81918 * 16 15 14 24 23 C 1.53775 * 113.61812 * 185.00301 * 5 4 2 25 24 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 26 25 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 27 26 H 1.09003 * 112.84823 * 316.20347 * 5 4 2 28 27 H 1.09001 * 113.61629 * 254.53155 * 6 5 4 29 28 H 1.08998 * 113.61684 * 25.43317 * 6 5 4 30 29 H 1.08998 * 113.61881 * 89.20159 * 7 6 5 31 30 H 0.97002 * 120.00198 * 35.00129 * 8 7 6 32 31 H 1.08000 * 120.00013 * 359.97438 * 13 12 9 33 32 H 1.07996 * 119.99914 * 179.97438 * 14 13 12 34 33 H 1.08004 * 119.99902 * 179.97438 * 15 14 13 35 34 H 1.07996 * 119.99640 * 179.97438 * 23 16 15 36 35 H 1.09000 * 113.61313 * 334.56709 * 24 5 4 37 36 H 1.09000 * 113.61856 * 105.47316 * 24 5 4 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 0.9787 -2.4680 0.0123 6 6 0.5313 -2.9032 -1.3932 7 6 0.6194 -4.3526 -0.8867 8 7 1.1817 -5.2839 -1.8679 9 16 0.6212 -6.8401 -1.9481 10 8 1.3316 -7.4684 -3.0065 11 8 0.6152 -7.3337 -0.6156 12 6 -1.0638 -6.7620 -2.4574 13 6 -2.0673 -6.6612 -1.5125 14 6 -3.3895 -6.6004 -1.9120 15 6 -3.7077 -6.6399 -3.2564 16 6 -2.7037 -6.7397 -4.2018 17 9 -3.4885 -6.8370 -7.5298 18 9 -4.2926 -7.8517 -5.6535 19 9 -1.9482 -5.7325 -6.2713 20 9 -4.1600 -5.5808 -5.7524 21 9 -2.0808 -8.0034 -6.1724 22 6 -1.3817 -6.7961 -3.8025 23 6 1.6453 -3.8477 0.1417 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 0.1528 -2.3152 0.7070 27 1 -0.4817 -2.5898 -1.6455 28 1 1.2548 -2.6687 -2.1739 29 1 -0.3060 -4.7161 -0.4399 30 1 1.8823 -4.9891 -2.4705 31 1 -1.8187 -6.6308 -0.4619 32 1 -4.1737 -6.5221 -1.1736 33 1 -4.7405 -6.5929 -3.5686 34 1 -0.5975 -6.8745 -4.5410 35 1 2.6735 -3.8714 -0.2195 36 1 1.5318 -4.2967 1.1283 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 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 REAL300008004642.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:46:23 Heat of formation + Delta-G solvation = 222.751576 kcal Electronic energy + Delta-G solvation = -33168.929745 eV Core-core repulsion = 27370.154036 eV Total energy + Delta-G solvation = -5798.775709 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 12.18 seconds Orbital eigenvalues (eV) -43.64158 -43.57759 -42.95313 -42.71933 -42.64263 -40.61522 -39.26699 -37.79516 -36.75913 -36.43111 -33.53731 -32.79384 -32.12761 -32.11948 -28.49767 -25.42855 -24.62019 -23.70877 -22.71576 -20.32507 -19.32023 -18.74554 -17.93602 -17.67514 -17.09924 -17.00958 -16.15553 -15.43504 -15.23416 -15.03727 -14.77659 -14.46236 -14.36325 -14.03716 -13.99673 -13.68433 -13.61683 -13.50749 -13.40458 -13.27117 -13.23549 -13.10538 -12.77209 -12.70785 -12.64380 -12.61454 -12.54865 -12.52758 -12.43387 -12.26159 -12.15959 -11.92074 -11.88131 -11.49233 -11.22246 -11.16079 -10.81615 -10.47607 -10.32608 -10.14247 -10.10407 -9.84143 -9.54645 -7.59888 -7.49720 -7.00662 -4.23879 -3.93034 -2.65533 -0.71244 -0.30878 -0.23506 1.92053 2.42943 3.06129 3.12872 3.24625 3.67197 3.70784 3.77413 4.14932 4.42601 4.52436 4.58910 4.69642 4.79045 4.83750 4.86833 5.08589 5.14108 5.22024 5.58188 5.92994 5.98364 6.04486 6.20209 6.32038 6.42383 6.57305 6.66615 6.94154 7.00608 7.15136 10.59910 10.97210 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.011503 B = 0.003210 C = 0.002849 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2433.650748 B = 8720.573312 C = 9824.331034 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.698 6.698 2 C 0.489 3.511 3 O -0.708 6.708 4 C -0.175 4.175 5 C -0.078 4.078 6 C -0.131 4.131 7 C 0.116 3.884 8 N -1.092 6.092 9 S 2.692 3.308 10 O -0.943 6.943 11 O -0.931 6.931 12 C -0.636 4.636 13 C -0.007 4.007 14 C -0.082 4.082 15 C -0.058 4.058 16 C 0.340 3.660 17 F 0.001 6.999 18 F -0.186 7.186 19 F -0.113 7.113 20 F -0.222 7.222 21 F -0.230 7.230 22 C -0.011 4.011 23 C -0.149 4.149 24 H 0.058 0.942 25 H 0.060 0.940 26 H 0.098 0.902 27 H 0.075 0.925 28 H 0.084 0.916 29 H 0.109 0.891 30 H 0.425 0.575 31 H 0.181 0.819 32 H 0.185 0.815 33 H 0.186 0.814 34 H 0.190 0.810 35 H 0.086 0.914 36 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.345 -22.251 -2.839 23.603 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 -0.614 6.614 2 C 0.325 3.675 3 O -0.625 6.625 4 C -0.215 4.215 5 C -0.098 4.098 6 C -0.170 4.170 7 C 0.010 3.990 8 N -0.853 5.853 9 S 2.775 3.225 10 O -0.932 6.932 11 O -0.920 6.920 12 C -0.716 4.716 13 C -0.026 4.026 14 C -0.100 4.100 15 C -0.076 4.076 16 C 0.331 3.669 17 F 0.001 6.999 18 F -0.184 7.184 19 F -0.112 7.112 20 F -0.218 7.218 21 F -0.227 7.227 22 C -0.029 4.029 23 C -0.188 4.188 24 H 0.076 0.924 25 H 0.078 0.922 26 H 0.116 0.884 27 H 0.094 0.906 28 H 0.102 0.898 29 H 0.127 0.873 30 H 0.262 0.738 31 H 0.198 0.802 32 H 0.203 0.797 33 H 0.203 0.797 34 H 0.207 0.793 35 H 0.104 0.896 36 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges -7.293 -22.745 -2.564 24.023 hybrid contribution -0.547 0.126 -1.939 2.018 sum -7.840 -22.619 -4.502 24.359 Atomic orbital electron populations 1.90583 1.17993 1.90628 1.62244 1.18285 0.86439 0.86438 0.76302 1.90627 1.74223 1.34920 1.62759 1.22556 0.98822 0.99372 1.00708 1.22069 0.98914 0.92176 0.96602 1.23356 1.02998 0.91851 0.98803 1.22636 0.97281 0.89384 0.89711 1.55518 1.50872 1.30721 1.48227 1.02524 0.72518 0.73198 0.74305 1.93658 1.69253 1.73466 1.56867 1.93667 1.85257 1.77757 1.35362 1.32082 1.28236 1.15926 0.95353 1.21674 0.91756 0.87531 1.01602 1.21684 0.98167 0.99362 0.90792 1.22150 1.02821 0.94182 0.88416 1.26686 0.91222 1.09053 0.39953 1.99968 1.96486 1.85993 1.17471 1.99916 1.95573 1.88425 1.34475 1.99956 1.62278 1.51645 1.97356 1.99926 1.27852 1.97857 1.96177 1.99925 1.98400 1.27639 1.96719 1.21368 0.94826 0.91973 0.94775 1.23601 0.98990 0.97651 0.98580 0.92380 0.92164 0.88371 0.90579 0.89769 0.87271 0.73774 0.80164 0.79747 0.79673 0.79295 0.89587 0.90926 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 252. 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 -0.70 -23.35 16.65 -20.23 -0.34 -23.69 16 2 C 0.49 15.44 8.05 36.00 0.29 15.73 16 3 O -0.71 -25.32 18.00 -20.23 -0.36 -25.69 16 4 C -0.17 -4.01 5.62 -27.88 -0.16 -4.17 16 5 C -0.08 -1.39 3.15 -89.81 -0.28 -1.68 16 6 C -0.13 -1.91 7.42 -25.92 -0.19 -2.10 16 7 C 0.12 1.20 4.35 -67.12 -0.29 0.91 16 8 N -1.09 -9.03 5.79 -4.20 -0.02 -9.06 16 9 S 2.69 22.14 5.68 -107.50 -0.61 21.53 16 10 O -0.94 -10.20 17.28 -57.17 -0.99 -11.19 16 11 O -0.93 -9.31 17.05 -57.17 -0.97 -10.29 16 12 C -0.64 -4.14 5.95 -39.58 -0.24 -4.38 16 13 C -0.01 -0.03 9.24 -39.58 -0.37 -0.39 16 14 C -0.08 -0.22 10.05 -39.58 -0.40 -0.62 16 15 C -0.06 -0.32 8.62 -39.58 -0.34 -0.66 16 16 C 0.34 3.11 4.82 -39.58 -0.19 2.91 16 17 F 0.00 0.01 16.67 2.25 0.04 0.05 16 18 F -0.19 -2.61 15.32 2.25 0.03 -2.58 16 19 F -0.11 -1.64 15.30 2.25 0.03 -1.61 16 20 F -0.22 -3.23 15.31 2.25 0.03 -3.19 16 21 F -0.23 -3.49 15.32 2.25 0.03 -3.45 16 22 C -0.01 -0.09 8.10 -39.58 -0.32 -0.41 16 23 C -0.15 -1.89 7.44 -25.92 -0.19 -2.08 16 24 H 0.06 1.24 7.84 -51.93 -0.41 0.84 16 25 H 0.06 1.31 8.14 -51.93 -0.42 0.89 16 26 H 0.10 1.89 7.67 -51.93 -0.40 1.49 16 27 H 0.08 1.16 8.14 -51.93 -0.42 0.73 16 28 H 0.08 1.20 7.90 -51.93 -0.41 0.79 16 29 H 0.11 0.82 7.76 -51.93 -0.40 0.42 16 30 H 0.43 2.99 8.94 -34.47 -0.31 2.68 16 31 H 0.18 0.31 7.62 -52.49 -0.40 -0.09 16 32 H 0.19 -0.22 8.06 -52.49 -0.42 -0.64 16 33 H 0.19 0.79 7.40 -52.48 -0.39 0.40 16 34 H 0.19 1.54 6.96 -52.49 -0.37 1.18 16 35 H 0.09 1.04 8.10 -51.93 -0.42 0.62 16 36 H 0.07 0.84 8.14 -51.93 -0.42 0.41 16 LS Contribution 343.84 15.07 5.18 5.18 Total: -1.00 -45.37 343.84 -5.81 -51.18 By element: Atomic # 1 Polarization: 14.93 SS G_CDS: -5.19 Total: 9.73 kcal Atomic # 6 Polarization: 5.75 SS G_CDS: -2.68 Total: 3.07 kcal Atomic # 7 Polarization: -9.03 SS G_CDS: -0.02 Total: -9.06 kcal Atomic # 8 Polarization: -68.19 SS G_CDS: -2.66 Total: -70.85 kcal Atomic # 9 Polarization: -10.96 SS G_CDS: 0.18 Total: -10.78 kcal Atomic # 16 Polarization: 22.14 SS G_CDS: -0.61 Total: 21.53 kcal Total LS contribution 5.18 Total: 5.18 kcal Total: -45.37 -5.81 -51.18 kcal The number of atoms in the molecule is 36 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. REAL300008004642.mol2 37 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 273.933 kcal (2) G-P(sol) polarization free energy of solvation -45.369 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 228.563 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.812 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.181 kcal (6) G-S(sol) free energy of system = (1) + (5) 222.752 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.18 seconds