Wall clock time and date at job start Fri Jan 17 2020 01:43:16 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 H 1.09002 * 109.46597 * 240.00151 * 4 2 1 6 6 C 1.53037 * 109.46854 * 120.01939 * 4 2 1 7 7 C 1.50814 * 109.18130 * 286.68299 * 6 4 2 8 8 O 1.21229 * 120.01553 * 145.79117 * 7 6 4 9 9 N 1.34561 * 119.96557 * 325.76169 * 7 6 4 10 10 C 1.46491 * 119.50488 * 184.43900 * 9 7 6 11 11 C 1.50700 * 109.47339 * 90.00262 * 10 9 7 12 12 C 1.38209 * 119.99860 * 270.26874 * 11 10 9 13 13 C 1.38256 * 120.00117 * 179.97438 * 12 11 10 14 14 C 1.38218 * 119.99699 * 359.97438 * 13 12 11 15 15 C 1.38250 * 120.00249 * 359.97438 * 14 13 12 16 Xx 1.81003 * 120.00142 * 179.97438 * 15 14 13 17 16 F 9.17758 * 103.57995 * 202.24310 * 4 1 2 18 17 F 1.61000 * 89.99731 * 314.99925 * 16 15 14 19 18 F 1.61003 * 89.99957 * 135.00067 * 16 15 14 20 19 F 1.60992 * 90.00017 * 44.99983 * 16 15 14 21 20 F 1.61005 * 89.99813 * 224.99906 * 16 15 14 22 21 C 1.38217 * 119.99906 * 359.81355 * 15 14 13 23 22 C 1.34343 * 120.98616 * 4.41674 * 9 7 6 24 23 O 1.21531 * 119.20866 * 192.03761 * 23 9 7 25 24 N 1.34274 * 121.57046 * 12.06403 * 23 9 7 26 25 H 1.08996 * 109.52041 * 46.59045 * 6 4 2 27 26 H 1.08998 * 109.52037 * 166.77358 * 6 4 2 28 27 H 1.09008 * 109.47273 * 210.00391 * 10 9 7 29 28 H 1.09005 * 109.47323 * 330.00174 * 10 9 7 30 29 H 1.08005 * 120.00113 * 359.97438 * 12 11 10 31 30 H 1.08003 * 120.00382 * 179.97438 * 13 12 11 32 31 H 1.08000 * 119.99912 * 179.97438 * 14 13 12 33 32 H 1.08003 * 120.00236 * 179.97438 * 22 15 14 34 33 H 0.97004 * 119.53544 * 185.71447 * 25 23 9 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 1 2.5994 -1.3584 0.8964 6 6 2.8530 -1.3916 -1.2428 7 6 1.9811 -1.6462 -2.4467 8 8 2.2759 -1.1679 -3.5210 9 7 0.8763 -2.4050 -2.3281 10 6 0.0904 -2.7268 -3.5217 11 6 0.6026 -4.0067 -4.1305 12 6 1.6072 -3.9672 -5.0788 13 6 2.0776 -5.1414 -5.6369 14 6 1.5434 -6.3548 -5.2461 15 6 0.5391 -6.3944 -4.2968 16 9 -0.7854 -9.3964 -3.3328 17 9 -0.2420 -8.4432 -5.3263 18 9 -0.0797 -7.5233 -2.2447 19 9 1.3215 -8.6021 -3.6789 20 9 -1.6434 -7.3644 -3.8921 21 6 0.0720 -5.2208 -3.7356 22 6 0.4834 -2.8723 -1.1313 23 8 -0.3798 -3.7264 -1.0824 24 7 1.0213 -2.4177 0.0119 25 1 3.3911 -0.4529 -1.3749 26 1 3.5658 -2.2084 -1.1301 27 1 -0.9568 -2.8496 -3.2451 28 1 0.1822 -1.9176 -4.2463 29 1 2.0250 -3.0191 -5.3839 30 1 2.8624 -5.1106 -6.3783 31 1 1.9105 -7.2720 -5.6824 32 1 -0.7128 -5.2516 -2.9942 33 1 0.7768 -2.8331 0.8537 RHF calculation, no. of doubly occupied orbitals= 64 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019382948.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:43:16 Heat of formation + Delta-G solvation = 184.809323 kcal Electronic energy + Delta-G solvation = -33227.095968 eV Core-core repulsion = 27454.945900 eV Total energy + Delta-G solvation = -5772.150069 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 341.074 amu Computer time = 18.28 seconds Orbital eigenvalues (eV) -44.35688 -44.23370 -44.13359 -44.05581 -43.55255 -43.04252 -41.08670 -39.91207 -39.71373 -36.68962 -36.38491 -34.99088 -33.33664 -32.47451 -31.66295 -28.55962 -26.00222 -24.78583 -23.96253 -22.92752 -21.34467 -19.67862 -19.21067 -18.50541 -18.29148 -17.64779 -17.08765 -16.98727 -16.66213 -16.11295 -15.98539 -15.78546 -15.32591 -15.22349 -15.15939 -15.12359 -14.99842 -14.89135 -14.71656 -14.38402 -14.30884 -14.13736 -14.12688 -13.96992 -13.85635 -13.69046 -13.57939 -13.50351 -13.30273 -13.22391 -13.13025 -12.85335 -12.24306 -11.86671 -11.79373 -11.45260 -11.39550 -11.09565 -10.90000 -10.80852 -10.67853 -10.38707 -10.28621 -9.29959 -5.23692 -4.79049 -3.15119 -0.75081 -0.56333 0.66986 1.23804 1.85496 2.05157 2.31263 2.64747 2.85004 2.91926 3.28365 3.38163 3.45479 3.60860 3.76182 3.83477 3.89416 4.05336 4.35364 4.37278 4.40082 4.43933 4.49378 4.54009 4.58850 4.70629 4.90696 5.06793 5.21370 5.87289 6.24482 6.36397 7.11603 7.96918 8.24441 Molecular weight = 341.07amu Principal moments of inertia in cm(-1) A = 0.018758 B = 0.003933 C = 0.003568 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1492.328726 B = 7118.311978 C = 7844.972859 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.720 6.720 2 C 0.458 3.542 3 O -0.726 6.726 4 C 0.077 3.923 5 H 0.144 0.856 6 C -0.134 4.134 7 C 0.528 3.472 8 O -0.511 6.511 9 N -0.567 5.567 10 C 0.145 3.855 11 C -0.053 4.053 12 C -0.065 4.065 13 C -0.027 4.027 14 C -0.096 4.096 15 C 0.328 3.672 16 F -0.216 7.216 17 F -0.153 7.153 18 F -0.165 7.165 19 F -0.160 7.160 20 F -0.171 7.171 21 C -0.101 4.101 22 C 0.714 3.286 23 O -0.590 6.590 24 N -0.690 5.690 25 H 0.123 0.877 26 H 0.158 0.842 27 H 0.105 0.895 28 H 0.141 0.859 29 H 0.193 0.807 30 H 0.239 0.761 31 H 0.203 0.797 32 H 0.163 0.837 33 H 0.425 0.575 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.034 -9.883 -14.785 20.419 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 -0.637 6.637 2 C 0.295 3.705 3 O -0.643 6.643 4 C -0.031 4.031 5 H 0.161 0.839 6 C -0.174 4.174 7 C 0.318 3.682 8 O -0.384 6.384 9 N -0.312 5.312 10 C 0.024 3.976 11 C -0.054 4.054 12 C -0.083 4.083 13 C -0.043 4.043 14 C -0.113 4.113 15 C 0.324 3.676 16 F -0.216 7.216 17 F -0.152 7.152 18 F -0.164 7.164 19 F -0.159 7.159 20 F -0.170 7.170 21 C -0.120 4.120 22 C 0.415 3.585 23 O -0.468 6.468 24 N -0.346 5.346 25 H 0.141 0.859 26 H 0.176 0.824 27 H 0.124 0.876 28 H 0.159 0.841 29 H 0.210 0.790 30 H 0.256 0.744 31 H 0.220 0.780 32 H 0.181 0.819 33 H 0.264 0.736 Dipole moment (debyes) X Y Z Total from point charges 9.604 -9.544 -15.458 20.550 hybrid contribution -1.322 -1.366 1.624 2.500 sum 8.283 -10.910 -13.834 19.468 Atomic orbital electron populations 1.90669 1.19817 1.91093 1.62148 1.19521 0.86578 0.88460 0.75942 1.90665 1.74212 1.36239 1.63197 1.22242 0.91402 0.87648 1.01804 0.83854 1.22142 0.97836 1.08267 0.89141 1.21289 0.80421 0.74948 0.91509 1.90625 1.71225 1.47115 1.29466 1.46034 1.27026 1.49718 1.08396 1.20752 0.96410 0.94258 0.86195 1.20171 0.97874 0.89257 0.98126 1.22276 0.91612 1.02762 0.91601 1.22162 0.98983 0.83888 0.99271 1.22521 0.91601 1.03599 0.93604 1.27710 0.94644 0.45416 0.99830 2.00000 1.64162 1.99504 1.57898 1.99919 1.87459 1.96055 1.31741 1.99923 1.72761 1.92923 1.50761 1.99920 1.34833 1.97828 1.83305 1.99919 1.58690 1.86152 1.72220 1.21808 1.03238 0.85615 1.01294 1.15723 0.80873 0.80791 0.81088 1.90916 1.33965 1.35636 1.86333 1.44742 1.46968 1.35004 1.07858 0.85854 0.82439 0.87628 0.84105 0.78983 0.74446 0.78031 0.81937 0.73585 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 422. 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 -0.72 -46.21 17.20 19.05 0.33 -45.88 16 2 C 0.46 25.54 7.10 71.23 0.51 26.05 16 3 O -0.73 -45.59 17.63 19.04 0.34 -45.26 16 4 C 0.08 2.83 3.72 44.27 0.16 3.00 16 5 H 0.14 4.30 8.14 -2.39 -0.02 4.28 16 6 C -0.13 -3.92 5.70 29.90 0.17 -3.75 16 7 C 0.53 16.46 7.16 87.73 0.63 17.08 16 8 O -0.51 -15.70 16.26 -2.87 -0.05 -15.75 16 9 N -0.57 -17.70 2.53 -777.92 -1.97 -19.66 16 10 C 0.14 3.43 5.13 85.63 0.44 3.87 16 11 C -0.05 -0.92 5.46 -19.87 -0.11 -1.03 16 12 C -0.06 -0.53 9.70 22.27 0.22 -0.31 16 13 C -0.03 -0.07 10.05 22.27 0.22 0.16 16 14 C -0.10 -0.99 8.62 22.27 0.19 -0.79 16 15 C 0.33 7.16 4.82 22.27 0.11 7.27 16 16 F -0.22 -9.51 16.66 44.97 0.75 -8.76 16 17 F -0.15 -4.89 15.31 44.97 0.69 -4.21 16 18 F -0.16 -6.59 15.31 44.97 0.69 -5.91 16 19 F -0.16 -5.29 15.32 44.97 0.69 -4.60 16 20 F -0.17 -6.50 15.31 44.97 0.69 -5.81 16 21 C -0.10 -2.30 7.86 22.27 0.18 -2.12 16 22 C 0.71 26.07 8.00 179.35 1.43 27.51 16 23 O -0.59 -23.54 15.39 -3.81 -0.06 -23.60 16 24 N -0.69 -24.50 4.73 -462.68 -2.19 -26.69 16 25 H 0.12 3.90 7.78 -2.39 -0.02 3.89 16 26 H 0.16 2.90 8.14 -2.39 -0.02 2.88 16 27 H 0.11 2.72 7.49 -2.38 -0.02 2.70 16 28 H 0.14 2.80 7.27 -2.38 -0.02 2.78 16 29 H 0.19 1.03 7.71 -2.91 -0.02 1.01 16 30 H 0.24 -1.94 8.06 -2.91 -0.02 -1.96 16 31 H 0.20 1.38 7.40 -2.91 -0.02 1.36 16 32 H 0.16 4.81 6.46 -2.91 -0.02 4.79 16 33 H 0.43 13.60 8.90 -92.71 -0.83 12.78 16 Total: -1.00 -97.75 312.33 3.05 -94.70 By element: Atomic # 1 Polarization: 35.51 SS G_CDS: -1.00 Total: 34.51 kcal Atomic # 6 Polarization: 72.77 SS G_CDS: 4.15 Total: 76.92 kcal Atomic # 7 Polarization: -42.20 SS G_CDS: -4.16 Total: -46.35 kcal Atomic # 8 Polarization: -131.04 SS G_CDS: 0.56 Total: -130.48 kcal Atomic # 9 Polarization: -32.79 SS G_CDS: 3.50 Total: -29.29 kcal Total: -97.75 3.05 -94.70 kcal The number of atoms in the molecule is 33 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. REAL300019382948.mol2 34 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 279.507 kcal (2) G-P(sol) polarization free energy of solvation -97.748 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 181.759 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.051 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.698 kcal (6) G-S(sol) free energy of system = (1) + (5) 184.809 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.28 seconds