Wall clock time and date at job start Tue Jan 14 2020 13:41:01 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 1.21925 * 1 3 3 O 1.21930 * 120.00067 * 2 1 4 4 C 1.50703 * 120.00145 * 179.72754 * 2 1 3 5 5 H 1.08992 * 109.49923 * 119.99769 * 4 2 1 6 6 C 1.53037 * 109.49605 * 240.06334 * 4 2 1 7 7 C 1.53042 * 109.53739 * 181.31147 * 6 4 2 8 8 C 1.53190 * 109.31546 * 298.63574 * 7 6 4 9 9 N 1.46929 * 108.77181 * 54.63125 * 8 7 6 10 10 C 1.34779 * 120.62784 * 126.41273 * 9 8 7 11 11 O 1.21590 * 120.00210 * 175.47389 * 10 9 8 12 12 N 1.34780 * 119.99981 * 355.47513 * 10 9 8 13 13 C 1.39947 * 119.99808 * 187.09458 * 12 10 9 14 14 C 1.38846 * 120.07023 * 33.56719 * 13 12 10 15 15 C 1.38134 * 119.92711 * 179.97438 * 14 13 12 16 16 C 1.38261 * 120.07277 * 0.02562 * 15 14 13 17 17 C 1.38312 * 120.13674 * 359.97438 * 16 15 14 18 Xx 1.81001 * 119.96132 * 179.97438 * 17 16 15 19 18 F 8.99709 * 132.56383 * 233.33483 * 8 1 2 20 19 F 1.61000 * 90.00185 * 315.00302 * 18 17 16 21 20 F 1.61000 * 89.99814 * 135.00302 * 18 17 16 22 21 F 1.61005 * 90.00104 * 45.00207 * 18 17 16 23 22 F 1.60992 * 90.00041 * 225.00006 * 18 17 16 24 23 C 1.38085 * 120.07018 * 359.70276 * 17 16 15 25 24 C 1.46934 * 118.76926 * 306.41152 * 9 8 7 26 25 H 1.08998 * 109.46207 * 301.33857 * 6 4 2 27 26 H 1.09000 * 109.45933 * 61.29568 * 6 4 2 28 27 H 1.08999 * 109.49425 * 58.58731 * 7 6 4 29 28 H 1.09000 * 109.49878 * 178.68226 * 7 6 4 30 29 H 1.08991 * 109.58714 * 174.41855 * 8 7 6 31 30 H 1.08996 * 109.58829 * 294.84628 * 8 7 6 32 31 H 0.97000 * 119.99939 * 7.09817 * 12 10 9 33 32 H 1.07992 * 120.03730 * 359.95335 * 14 13 12 34 33 H 1.08001 * 119.96376 * 179.97438 * 15 14 13 35 34 H 1.07997 * 119.93504 * 179.97438 * 16 15 14 36 35 H 1.08007 * 120.03451 * 180.02562 * 24 17 16 37 36 H 1.08997 * 109.58546 * 293.82295 * 25 9 8 38 37 H 1.09001 * 109.58701 * 173.39663 * 25 9 8 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3051 0.0062 5 1 2.5996 -1.3675 -0.8833 6 6 2.8517 -1.3815 1.2567 7 6 3.6420 -2.6920 1.2476 8 6 2.6660 -3.8725 1.2697 9 7 1.7239 -3.7281 0.1515 10 6 1.5471 -4.7310 -0.7313 11 8 0.7057 -4.6320 -1.6035 12 7 2.3029 -5.8438 -0.6473 13 6 2.2252 -6.8196 -1.6475 14 6 1.9922 -6.4483 -2.9650 15 6 1.9166 -7.4139 -3.9499 16 6 2.0721 -8.7487 -3.6250 17 6 2.3044 -9.1217 -2.3135 18 9 2.6863 -12.4263 -1.5196 19 9 1.2377 -11.2384 -2.8135 20 9 3.7756 -10.5027 -0.9733 21 9 3.4811 -11.0624 -3.1606 22 9 1.5323 -10.6788 -0.6262 23 6 2.3877 -8.1608 -1.3253 24 6 0.9778 -2.4698 0.0135 25 1 3.5441 -0.5398 1.2659 26 1 2.2222 -1.3433 2.1458 27 1 4.2530 -2.7420 0.3463 28 1 4.2852 -2.7351 2.1265 29 1 3.2189 -4.8057 1.1635 30 1 2.1175 -3.8755 2.2116 31 1 2.9007 -5.9683 0.1064 32 1 1.8698 -5.4060 -3.2193 33 1 1.7349 -7.1258 -4.9748 34 1 2.0122 -9.5018 -4.3968 35 1 2.5695 -8.4526 -0.3015 36 1 0.2915 -2.3580 0.8528 37 1 0.4169 -2.4782 -0.9212 RHF calculation, no. of doubly occupied orbitals= 65 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). 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 REAL300013493713.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:41:01 Heat of formation + Delta-G solvation = 252.411478 kcal Electronic energy + Delta-G solvation = -32252.927079 eV Core-core repulsion = 26619.541554 eV Total energy + Delta-G solvation = -5633.385525 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 341.106 amu Computer time = 17.99 seconds Orbital eigenvalues (eV) -43.12931 -43.00891 -42.88886 -42.82267 -42.54878 -41.54558 -39.91405 -38.09430 -36.44410 -35.53788 -32.78238 -32.37041 -31.98096 -30.88575 -30.08271 -25.50958 -23.97816 -23.70733 -22.88826 -21.24928 -19.92909 -18.81861 -17.99941 -17.54739 -17.12160 -16.47072 -15.63940 -15.40911 -14.92718 -14.62747 -14.47441 -14.38267 -14.15500 -13.93376 -13.90267 -13.74149 -13.52424 -13.26674 -13.22527 -13.15262 -12.98856 -12.89918 -12.88171 -12.86272 -12.58295 -12.55239 -12.44219 -12.37215 -12.33744 -12.11985 -11.35786 -11.13508 -11.07492 -10.97263 -10.66207 -10.53213 -10.42302 -10.25226 -10.10326 -10.01813 -9.22851 -8.59396 -7.76039 -7.63648 -7.14502 -4.06176 -3.56794 -2.56358 -0.07939 0.01894 1.98804 2.35762 2.88898 3.30235 3.41136 3.68997 3.85591 4.15864 4.18823 4.58170 4.66199 4.91407 4.95372 5.00163 5.19280 5.20552 5.29517 5.40738 5.47082 5.62223 5.72081 5.78531 5.85493 6.01949 6.11967 6.20886 6.33100 6.42010 6.54952 6.80520 6.91591 6.97579 7.48803 8.11221 10.43164 10.79939 Molecular weight = 341.11amu Principal moments of inertia in cm(-1) A = 0.024194 B = 0.002629 C = 0.002514 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1157.018619 B =10647.232643 C =11135.641135 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.693 6.693 2 C 0.501 3.499 3 O -0.695 6.695 4 C -0.168 4.168 5 H 0.067 0.933 6 C -0.098 4.098 7 C -0.133 4.133 8 C 0.107 3.893 9 N -0.610 5.610 10 C 0.704 3.296 11 O -0.563 6.563 12 N -0.682 5.682 13 C 0.241 3.759 14 C -0.105 4.105 15 C -0.038 4.038 16 C -0.133 4.133 17 C 0.398 3.602 18 F -0.141 7.141 19 F -0.163 7.163 20 F -0.178 7.178 21 F -0.172 7.172 22 F -0.164 7.164 23 C -0.162 4.162 24 C 0.152 3.848 25 H 0.072 0.928 26 H 0.058 0.942 27 H 0.065 0.935 28 H 0.073 0.927 29 H 0.068 0.932 30 H 0.077 0.923 31 H 0.415 0.585 32 H 0.178 0.822 33 H 0.185 0.815 34 H 0.182 0.818 35 H 0.184 0.816 36 H 0.076 0.924 37 H 0.095 0.905 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.274 -17.994 -4.292 19.878 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 -0.609 6.609 2 C 0.335 3.665 3 O -0.611 6.611 4 C -0.190 4.190 5 H 0.085 0.915 6 C -0.136 4.136 7 C -0.172 4.172 8 C -0.016 4.016 9 N -0.345 5.345 10 C 0.406 3.594 11 O -0.440 6.440 12 N -0.332 5.332 13 C 0.142 3.858 14 C -0.125 4.125 15 C -0.056 4.056 16 C -0.152 4.152 17 C 0.391 3.609 18 F -0.141 7.141 19 F -0.161 7.161 20 F -0.176 7.176 21 F -0.170 7.170 22 F -0.162 7.162 23 C -0.182 4.182 24 C 0.031 3.969 25 H 0.091 0.909 26 H 0.077 0.923 27 H 0.084 0.916 28 H 0.092 0.908 29 H 0.086 0.914 30 H 0.095 0.905 31 H 0.256 0.744 32 H 0.195 0.805 33 H 0.202 0.798 34 H 0.200 0.800 35 H 0.201 0.799 36 H 0.094 0.906 37 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges 6.432 -17.339 -4.823 19.112 hybrid contribution 0.823 -1.917 0.997 2.312 sum 7.255 -19.256 -3.826 20.930 Atomic orbital electron populations 1.90652 1.17771 1.90354 1.62130 1.18001 0.86222 0.85757 0.76524 1.90644 1.74050 1.33928 1.62445 1.22709 0.98394 0.99960 0.97909 0.91504 1.21272 0.98327 0.95984 0.98034 1.21969 0.97545 0.95347 1.02298 1.21767 0.91361 0.98412 0.90083 1.47753 1.44209 1.15362 1.27152 1.15775 0.81097 0.79530 0.82995 1.90974 1.35812 1.79833 1.37337 1.43067 1.45581 1.18427 1.26156 1.16895 0.97255 0.83074 0.88612 1.21968 0.96985 1.03656 0.89869 1.21311 0.96915 0.85772 1.01593 1.21908 1.03180 0.96914 0.93163 1.26252 1.06795 0.36937 0.90914 2.00000 1.15634 1.99987 1.98491 1.99922 1.22256 1.97036 1.96923 1.99920 1.29424 1.90170 1.98068 1.99920 1.39376 1.94818 1.82916 1.99921 1.34078 1.94460 1.87781 1.21282 1.07241 0.86414 1.03305 1.21599 0.93088 0.77935 1.04241 0.90947 0.92275 0.91627 0.90807 0.91383 0.90480 0.74425 0.80484 0.79799 0.80039 0.79872 0.90601 0.88677 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 367. 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 -0.69 -23.09 16.82 -20.23 -0.34 -23.43 16 2 C 0.50 15.22 7.39 36.01 0.27 15.49 16 3 O -0.69 -23.56 17.81 -20.23 -0.36 -23.92 16 4 C -0.17 -3.70 2.75 -91.65 -0.25 -3.95 16 5 H 0.07 1.45 8.14 -51.93 -0.42 1.03 16 6 C -0.10 -1.75 5.09 -26.69 -0.14 -1.89 16 7 C -0.13 -1.57 6.08 -26.61 -0.16 -1.74 16 8 C 0.11 1.08 6.43 -3.71 -0.02 1.06 16 9 N -0.61 -8.49 2.97 -178.49 -0.53 -9.02 16 10 C 0.70 9.07 8.01 -86.91 -0.70 8.37 16 11 O -0.56 -9.01 13.56 5.29 0.07 -8.94 16 12 N -0.68 -5.61 5.25 -14.22 -0.07 -5.69 16 13 C 0.24 1.78 6.26 -83.69 -0.52 1.26 16 14 C -0.10 -0.69 8.65 -39.39 -0.34 -1.03 16 15 C -0.04 -0.15 10.04 -39.61 -0.40 -0.55 16 16 C -0.13 -0.77 8.62 -39.55 -0.34 -1.11 16 17 C 0.40 3.54 4.82 -39.61 -0.19 3.35 16 18 F -0.14 -2.60 16.66 2.25 0.04 -2.56 16 19 F -0.16 -2.41 15.31 2.25 0.03 -2.38 16 20 F -0.18 -2.63 15.30 2.25 0.03 -2.60 16 21 F -0.17 -2.49 15.31 2.25 0.03 -2.46 16 22 F -0.16 -2.51 15.32 2.25 0.03 -2.48 16 23 C -0.16 -1.19 8.53 -39.40 -0.34 -1.52 16 24 C 0.15 2.94 5.05 -3.71 -0.02 2.92 16 25 H 0.07 1.39 8.05 -51.93 -0.42 0.98 16 26 H 0.06 1.06 8.14 -51.93 -0.42 0.64 16 27 H 0.06 0.77 8.14 -51.93 -0.42 0.34 16 28 H 0.07 0.69 8.14 -51.93 -0.42 0.27 16 29 H 0.07 0.41 5.58 -51.93 -0.29 0.12 16 30 H 0.08 0.74 8.14 -51.93 -0.42 0.32 16 31 H 0.42 2.24 6.29 -40.82 -0.26 1.99 16 32 H 0.18 1.41 6.49 -52.49 -0.34 1.07 16 33 H 0.19 0.09 8.06 -52.49 -0.42 -0.34 16 34 H 0.18 0.84 7.39 -52.49 -0.39 0.45 16 35 H 0.18 1.20 7.39 -52.48 -0.39 0.81 16 36 H 0.08 1.55 7.95 -51.93 -0.41 1.14 16 37 H 0.09 2.04 7.03 -51.93 -0.36 1.68 16 LS Contribution 326.97 15.07 4.93 4.93 Total: -1.00 -42.71 326.97 -4.68 -47.39 By element: Atomic # 1 Polarization: 15.89 SS G_CDS: -5.40 Total: 10.49 kcal Atomic # 6 Polarization: 23.81 SS G_CDS: -3.15 Total: 20.66 kcal Atomic # 7 Polarization: -14.10 SS G_CDS: -0.61 Total: -14.71 kcal Atomic # 8 Polarization: -55.66 SS G_CDS: -0.63 Total: -56.29 kcal Atomic # 9 Polarization: -12.65 SS G_CDS: 0.18 Total: -12.47 kcal Total LS contribution 4.93 Total: 4.93 kcal Total: -42.71 -4.68 -47.39 kcal The number of atoms in the molecule is 37 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. REAL300013493713.mol2 38 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 299.803 kcal (2) G-P(sol) polarization free energy of solvation -42.712 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 257.092 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.680 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.392 kcal (6) G-S(sol) free energy of system = (1) + (5) 252.411 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.99 seconds