Wall clock time and date at job start Mon Jan 13 2020 18:07:55 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21916 * 1 3 3 O 1.21925 * 119.99968 * 2 1 4 4 C 1.50700 * 120.00186 * 179.71598 * 2 1 3 5 5 H 1.09000 * 115.54959 * 314.93193 * 4 2 1 6 6 C 1.53001 * 117.50156 * 169.26196 * 4 2 1 7 7 C 1.53002 * 117.49692 * 100.59864 * 4 2 1 8 8 H 1.09005 * 117.49993 * 214.98413 * 7 4 2 9 9 C 1.50695 * 117.52447 * 0.03344 * 7 4 2 10 10 O 1.21284 * 119.99785 * 58.81981 * 9 7 4 11 11 N 1.34775 * 119.99917 * 238.82430 * 9 7 4 12 12 C 1.39927 * 120.00204 * 185.61233 * 11 9 7 13 13 C 1.38853 * 120.06783 * 33.61092 * 12 11 9 14 14 C 1.38125 * 119.92753 * 180.02562 * 13 12 11 15 15 C 1.38269 * 120.07129 * 0.02562 * 14 13 12 16 16 C 1.38302 * 120.14151 * 0.02562 * 15 14 13 17 Xx 1.80999 * 119.96344 * 179.97438 * 16 15 14 18 17 F 9.44238 * 66.71224 * 267.83516 * 2 1 3 19 18 F 1.61002 * 90.00098 * 314.99775 * 17 16 15 20 19 F 1.61002 * 89.99902 * 134.99775 * 17 16 15 21 20 F 1.60997 * 90.00023 * 45.00133 * 17 16 15 22 21 F 1.61002 * 89.99767 * 224.99713 * 17 16 15 23 22 C 1.38090 * 120.06575 * 359.67600 * 16 15 14 24 23 H 1.09003 * 117.49536 * 359.97438 * 6 4 2 25 24 H 1.08996 * 117.50125 * 145.02371 * 6 4 2 26 25 H 0.97001 * 119.99919 * 5.61466 * 11 9 7 27 26 H 1.08001 * 120.03512 * 359.97438 * 13 12 11 28 27 H 1.08003 * 119.96980 * 180.02562 * 14 13 12 29 28 H 1.08002 * 119.92787 * 179.97438 * 15 14 13 30 29 H 1.08005 * 120.02906 * 180.02562 * 23 16 15 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 1.9727 -1.3051 0.0065 5 1 1.6063 -2.0560 0.7064 6 6 3.4807 -1.2514 -0.2467 7 6 2.5421 -1.7986 -1.3251 8 1 2.5506 -2.8743 -1.5011 9 6 2.3075 -0.9426 -2.5429 10 8 2.7059 0.2028 -2.5649 11 7 1.6549 -1.4497 -3.6075 12 6 1.5394 -0.6966 -4.7812 13 6 2.5628 0.1617 -5.1606 14 6 2.4456 0.9040 -6.3195 15 6 1.3104 0.7936 -7.1012 16 6 0.2888 -0.0596 -6.7255 17 9 -2.5139 -0.3276 -8.6669 18 9 -1.2503 1.4031 -7.8916 19 9 -1.1404 -1.8029 -7.6123 20 9 -0.2755 -0.2833 -9.0706 21 9 -2.1152 -0.1165 -6.4332 22 6 0.4026 -0.8091 -5.5713 23 1 3.9277 -0.2722 -0.4183 24 1 4.1063 -1.9674 0.2864 25 1 1.2651 -2.3367 -3.5601 26 1 3.4492 0.2493 -4.5498 27 1 3.2414 1.5715 -6.6155 28 1 1.2210 1.3755 -8.0066 29 1 -0.3954 -1.4755 -5.2786 RHF calculation, no. of doubly occupied orbitals= 56 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 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=WATER REAL300000674708.mol2 30 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 18:07:55 Heat of formation + Delta-G solvation = 232.027939 kcal Electronic energy + Delta-G solvation = -26239.155032 eV Core-core repulsion = 21136.924378 eV Total energy + Delta-G solvation = -5102.230653 eV No. of doubly occupied orbitals = 56 Molecular weight (most abundant/longest-lived isotopes) = 298.064 amu Computer time = 18.96 seconds Orbital eigenvalues (eV) -44.35394 -44.21246 -44.15174 -44.05793 -43.50416 -42.21230 -40.64805 -39.37619 -36.81652 -36.18367 -34.80793 -32.58645 -31.42680 -26.52093 -24.78207 -24.31246 -23.28637 -21.42085 -20.12422 -18.90809 -18.32390 -17.86450 -17.06506 -16.72588 -16.29504 -15.76735 -15.49828 -15.42800 -15.24453 -15.08789 -14.92218 -14.83860 -14.73089 -14.53924 -14.24563 -14.13677 -14.12528 -14.01495 -13.87604 -13.65541 -13.58535 -13.58008 -13.30826 -12.85351 -12.26670 -12.10715 -11.88011 -11.55133 -11.39641 -11.37456 -11.20038 -10.81087 -10.30746 -10.21659 -9.86360 -9.59863 -5.22910 -4.76988 -3.22673 -0.73460 -0.57393 1.14357 1.51308 1.96088 2.66238 2.77280 3.08090 3.22545 3.28994 3.37297 3.59173 3.75403 3.91895 4.01222 4.07077 4.15672 4.37585 4.62295 4.65181 4.70480 4.83252 4.85416 4.90944 5.17863 5.31615 6.04368 6.84441 8.06380 8.38629 Molecular weight = 298.06amu Principal moments of inertia in cm(-1) A = 0.023105 B = 0.004412 C = 0.004188 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1211.576900 B = 6344.926278 C = 6683.779207 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.748 6.748 2 C 0.487 3.513 3 O -0.713 6.713 4 C -0.211 4.211 5 H 0.132 0.868 6 C -0.110 4.110 7 C -0.159 4.159 8 H 0.184 0.816 9 C 0.536 3.464 10 O -0.520 6.520 11 N -0.656 5.656 12 C 0.212 3.788 13 C -0.111 4.111 14 C -0.003 4.003 15 C -0.118 4.118 16 C 0.355 3.645 17 F -0.219 7.219 18 F -0.152 7.152 19 F -0.168 7.168 20 F -0.149 7.149 21 F -0.171 7.171 22 C -0.159 4.159 23 H 0.080 0.920 24 H 0.151 0.849 25 H 0.436 0.564 26 H 0.176 0.824 27 H 0.238 0.762 28 H 0.200 0.800 29 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.184 -7.933 -13.805 20.050 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 -0.668 6.668 2 C 0.326 3.674 3 O -0.629 6.629 4 C -0.231 4.231 5 H 0.150 0.850 6 C -0.147 4.147 7 C -0.180 4.180 8 H 0.201 0.799 9 C 0.325 3.675 10 O -0.394 6.394 11 N -0.303 5.303 12 C 0.115 3.885 13 C -0.130 4.130 14 C -0.020 4.020 15 C -0.136 4.136 16 C 0.349 3.651 17 F -0.218 7.218 18 F -0.150 7.150 19 F -0.167 7.167 20 F -0.148 7.148 21 F -0.170 7.170 22 C -0.179 4.179 23 H 0.099 0.901 24 H 0.169 0.831 25 H 0.277 0.723 26 H 0.194 0.806 27 H 0.254 0.746 28 H 0.217 0.783 29 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges 12.353 -6.807 -13.674 19.644 hybrid contribution -2.174 -0.701 -0.411 2.321 sum 10.179 -7.508 -14.085 18.930 Atomic orbital electron populations 1.90592 1.20422 1.91537 1.64251 1.18517 0.85614 0.87894 0.75366 1.90606 1.74180 1.36510 1.61632 1.23484 0.99240 1.01447 0.98949 0.85043 1.22985 0.91037 1.02876 0.97849 1.22299 1.07997 1.01383 0.86287 0.79910 1.20481 0.76354 0.87155 0.83475 1.90779 1.49671 1.18356 1.80547 1.43544 1.56084 1.20389 1.10240 1.17448 0.88775 0.95710 0.86591 1.22127 0.99136 0.94746 0.97027 1.21901 0.93390 0.97217 0.89491 1.22285 0.86413 0.99351 1.05581 1.27217 0.55317 1.03533 0.79007 2.00000 1.88439 1.64965 1.68443 1.99919 1.82521 1.42493 1.90101 1.99919 1.98790 1.48031 1.69927 1.99916 1.64215 1.82719 1.67950 1.99922 1.91225 1.85420 1.40411 1.21251 0.99163 1.05506 0.92025 0.90129 0.83141 0.72348 0.80644 0.74626 0.78272 0.80327 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 655. 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 -0.75 -53.77 18.00 19.07 0.34 -53.42 15 2 C 0.49 30.99 6.57 71.24 0.47 31.46 15 3 O -0.71 -50.25 16.51 22.53 0.37 -49.88 15 4 C -0.21 -9.08 6.27 -11.54 -0.07 -9.15 15 5 H 0.13 4.94 8.14 -2.39 -0.02 4.92 15 6 C -0.11 -3.65 9.56 30.62 0.29 -3.36 15 7 C -0.16 -4.78 6.19 -11.51 -0.07 -4.85 15 8 H 0.18 3.11 8.14 -2.38 -0.02 3.09 15 9 C 0.54 17.78 6.61 87.66 0.58 18.36 15 10 O -0.52 -21.84 12.83 4.67 0.06 -21.78 15 11 N -0.66 -15.29 5.34 -303.51 -1.62 -16.91 15 12 C 0.21 4.54 6.27 38.15 0.24 4.78 15 13 C -0.11 -1.86 8.66 22.39 0.19 -1.66 15 14 C 0.00 -0.03 10.04 22.25 0.22 0.20 15 15 C -0.12 -1.67 8.62 22.29 0.19 -1.48 15 16 C 0.36 8.26 4.82 22.25 0.11 8.37 15 17 F -0.22 -9.57 16.66 44.97 0.75 -8.82 15 18 F -0.15 -5.32 15.31 44.97 0.69 -4.63 15 19 F -0.17 -5.91 15.29 44.97 0.69 -5.22 15 20 F -0.15 -4.79 15.30 44.97 0.69 -4.10 15 21 F -0.17 -6.78 15.33 44.97 0.69 -6.09 15 22 C -0.16 -3.55 8.53 22.39 0.19 -3.35 15 23 H 0.08 3.29 7.27 -2.39 -0.02 3.27 15 24 H 0.15 3.30 8.14 -2.39 -0.02 3.28 15 25 H 0.44 6.89 8.82 -92.71 -0.82 6.07 15 26 H 0.18 3.15 6.45 -2.91 -0.02 3.13 15 27 H 0.24 -0.24 8.06 -2.91 -0.02 -0.26 15 28 H 0.20 2.05 7.39 -2.91 -0.02 2.03 15 29 H 0.18 4.02 7.39 -2.91 -0.02 4.00 15 Total: -1.00 -106.03 282.51 4.02 -102.00 By element: Atomic # 1 Polarization: 30.52 SS G_CDS: -0.98 Total: 29.54 kcal Atomic # 6 Polarization: 36.96 SS G_CDS: 2.34 Total: 39.30 kcal Atomic # 7 Polarization: -15.29 SS G_CDS: -1.62 Total: -16.91 kcal Atomic # 8 Polarization: -125.85 SS G_CDS: 0.78 Total: -125.08 kcal Atomic # 9 Polarization: -32.36 SS G_CDS: 3.50 Total: -28.86 kcal Total: -106.03 4.02 -102.00 kcal The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300000674708.mol2 30 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 334.032 kcal (2) G-P(sol) polarization free energy of solvation -106.026 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 228.006 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.022 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -102.004 kcal (6) G-S(sol) free energy of system = (1) + (5) 232.028 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.96 seconds