Wall clock time and date at job start Tue Jan 14 2020 14:11:46 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 1.21918 * 119.99970 * 2 1 4 4 C 1.50701 * 119.99435 * 179.72711 * 2 1 3 5 5 C 1.53005 * 119.64414 * 224.27383 * 4 2 1 6 6 C 1.52996 * 130.39810 * 150.00568 * 4 2 1 7 7 H 1.09007 * 130.39992 * 359.97438 * 6 4 2 8 8 C 1.52993 * 90.10327 * 229.22740 * 6 4 2 9 9 H 1.09006 * 113.13574 * 115.21579 * 8 6 4 10 10 N 1.46501 * 113.13297 * 244.61060 * 8 6 4 11 11 C 1.34777 * 120.00056 * 204.99493 * 10 8 6 12 12 O 1.21583 * 120.00281 * 0.02562 * 11 10 8 13 13 N 1.34776 * 119.99687 * 179.97438 * 11 10 8 14 14 C 1.39946 * 120.00139 * 175.36665 * 13 11 10 15 15 C 1.38848 * 120.06298 * 35.34525 * 14 13 11 16 16 C 1.38136 * 119.92678 * 179.97438 * 15 14 13 17 17 C 1.38261 * 120.07151 * 0.02803 * 16 15 14 18 18 C 1.38308 * 120.13718 * 359.97438 * 17 16 15 19 Xx 1.81000 * 119.96220 * 179.97438 * 18 17 16 20 19 F 8.83835 * 137.69205 * 161.51671 * 10 1 2 21 20 F 1.61001 * 90.00329 * 315.00122 * 19 18 17 22 21 F 1.61000 * 89.99886 * 135.00577 * 19 18 17 23 22 F 1.60999 * 90.00087 * 45.00303 * 19 18 17 24 23 F 1.60999 * 89.99913 * 225.00303 * 19 18 17 25 24 C 1.38093 * 120.06926 * 359.70456 * 18 17 16 26 25 C 1.52992 * 119.74653 * 30.90456 * 4 2 1 27 26 H 1.09004 * 117.50111 * 345.31568 * 5 4 2 28 27 H 1.08993 * 117.50059 * 130.33958 * 5 4 2 29 28 H 0.96997 * 119.99798 * 25.00533 * 10 8 6 30 29 H 0.97001 * 120.00321 * 355.37291 * 13 11 10 31 30 H 1.07994 * 120.03771 * 359.96119 * 15 14 13 32 31 H 1.07996 * 119.96588 * 180.02562 * 16 15 14 33 32 H 1.08003 * 119.93178 * 179.97438 * 17 16 15 34 33 H 1.08001 * 120.03193 * 180.02562 * 25 18 17 35 34 H 1.09009 * 113.02665 * 253.66611 * 26 4 2 36 35 H 1.09002 * 113.24233 * 23.08681 * 26 4 2 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 1.0558 0.0000 4 6 1.9726 -1.3052 0.0062 5 6 3.1756 -1.4802 0.9354 6 6 3.3423 -1.6622 -0.5746 7 1 4.0621 -1.0480 -1.1157 8 6 2.7378 -2.8950 -1.2495 9 1 2.7671 -2.8450 -2.3380 10 7 3.2749 -4.1560 -0.7320 11 6 3.2580 -5.2621 -1.5020 12 8 2.7975 -5.2133 -2.6261 13 7 3.7526 -6.4219 -1.0260 14 6 3.6477 -7.5919 -1.7867 15 6 3.7502 -7.5336 -3.1702 16 6 3.6468 -8.6903 -3.9182 17 6 3.4408 -9.9050 -3.2908 18 6 3.3381 -9.9663 -1.9129 19 9 2.8247 -12.9754 -0.3704 20 9 1.9416 -11.9267 -2.1868 21 9 4.1939 -11.1912 -0.0062 22 9 4.1929 -12.2298 -2.0325 23 9 1.9426 -10.8881 -0.1606 24 6 3.4473 -8.8145 -1.1590 25 6 1.3650 -2.5356 -0.6702 26 1 3.6000 -0.5819 1.3839 27 1 3.2057 -2.3753 1.5565 28 1 3.6425 -4.1948 0.1647 29 1 4.1812 -6.4458 -0.1562 30 1 3.9105 -6.5850 -3.6609 31 1 3.7268 -8.6457 -4.9943 32 1 3.3598 -10.8079 -3.8779 33 1 3.3675 -8.8631 -0.0831 34 1 0.9939 -3.2736 0.0412 35 1 0.6292 -2.2867 -1.4349 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 REAL300013493736.mol2 36 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 14:11:46 Heat of formation + Delta-G solvation = 277.199692 kcal Electronic energy + Delta-G solvation = -30850.696580 eV Core-core repulsion = 25245.697432 eV Total energy + Delta-G solvation = -5604.999148 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 339.091 amu Computer time = 20.88 seconds Orbital eigenvalues (eV) -44.55541 -44.31694 -43.78041 -43.67781 -43.57333 -42.35777 -41.54316 -40.10913 -38.73658 -36.20071 -35.11156 -34.86401 -32.48182 -31.24616 -29.82651 -26.59978 -24.36081 -24.18525 -23.36315 -22.09185 -21.23828 -19.94845 -18.99184 -18.52700 -17.82367 -17.38829 -17.01704 -16.52547 -16.44473 -15.92013 -15.66424 -15.41622 -15.38033 -15.29718 -15.13039 -14.91611 -14.79272 -14.65221 -14.24901 -14.23089 -14.05108 -13.97190 -13.77648 -13.58444 -13.42237 -13.37137 -13.35408 -13.33864 -13.21269 -13.04317 -12.45997 -12.37149 -12.06332 -11.98091 -11.58425 -11.32556 -11.06181 -10.71589 -10.49159 -10.33803 -10.29938 -10.22265 -9.73856 -9.52400 -5.21577 -4.81070 -3.05041 -0.62933 -0.47510 1.14949 1.69678 2.10567 2.15555 2.74945 2.89430 3.06566 3.22908 3.34514 3.38401 3.52274 3.67695 3.71139 3.94485 4.04814 4.19737 4.23849 4.43673 4.47390 4.61200 4.73306 4.77033 4.77954 4.83714 4.95982 5.02672 5.18255 5.21359 5.27909 5.41455 5.67934 6.73991 7.22363 7.98414 8.33916 Molecular weight = 339.09amu Principal moments of inertia in cm(-1) A = 0.023752 B = 0.002317 C = 0.002255 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1178.560637 B =12079.633171 C =12414.142682 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.737 6.737 2 C 0.503 3.497 3 O -0.739 6.739 4 C -0.260 4.260 5 C -0.073 4.073 6 C -0.164 4.164 7 H 0.119 0.881 8 C 0.210 3.790 9 H 0.120 0.880 10 N -0.702 5.702 11 C 0.711 3.289 12 O -0.594 6.594 13 N -0.665 5.665 14 C 0.229 3.771 15 C -0.103 4.103 16 C -0.010 4.010 17 C -0.123 4.123 18 C 0.372 3.628 19 F -0.074 7.074 20 F -0.241 7.241 21 F -0.229 7.229 22 F -0.114 7.114 23 F -0.212 7.212 24 C -0.154 4.154 25 C -0.086 4.086 26 H 0.101 0.899 27 H 0.128 0.872 28 H 0.418 0.582 29 H 0.434 0.566 30 H 0.183 0.817 31 H 0.230 0.770 32 H 0.192 0.808 33 H 0.184 0.816 34 H 0.083 0.917 35 H 0.064 0.936 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.214 -24.156 -8.342 29.741 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 -0.656 6.656 2 C 0.343 3.657 3 O -0.658 6.658 4 C -0.263 4.263 5 C -0.110 4.110 6 C -0.183 4.183 7 H 0.136 0.864 8 C 0.105 3.895 9 H 0.138 0.862 10 N -0.356 5.356 11 C 0.412 3.588 12 O -0.472 6.472 13 N -0.313 5.313 14 C 0.131 3.869 15 C -0.123 4.123 16 C -0.027 4.027 17 C -0.142 4.142 18 C 0.366 3.634 19 F -0.073 7.073 20 F -0.240 7.240 21 F -0.227 7.227 22 F -0.113 7.113 23 F -0.210 7.210 24 C -0.175 4.175 25 C -0.125 4.125 26 H 0.119 0.881 27 H 0.145 0.855 28 H 0.256 0.744 29 H 0.275 0.725 30 H 0.200 0.800 31 H 0.246 0.754 32 H 0.209 0.791 33 H 0.201 0.799 34 H 0.101 0.899 35 H 0.082 0.918 Dipole moment (debyes) X Y Z Total from point charges 14.591 -23.573 -9.304 29.243 hybrid contribution -0.334 -0.795 1.960 2.141 sum 14.256 -24.368 -7.344 29.171 Atomic orbital electron populations 1.90558 1.20106 1.91446 1.63469 1.18266 0.85646 0.87179 0.74568 1.90555 1.74493 1.37075 1.63708 1.24036 0.92708 0.99537 1.09985 1.22583 0.94379 1.03699 0.90311 1.23924 0.98425 0.98875 0.97081 0.86352 1.21250 0.90397 0.78958 0.98939 0.86186 1.44837 1.64659 1.07213 1.18873 1.15833 0.78238 0.80342 0.84390 1.90945 1.52512 1.84339 1.19427 1.42414 1.60849 1.04205 1.23880 1.16912 0.97738 0.81898 0.90362 1.22282 0.96042 1.02394 0.91558 1.21855 0.94128 0.84107 1.02619 1.22301 1.01837 1.02728 0.87308 1.26834 1.08913 0.46326 0.81320 1.99963 1.92342 1.17316 1.97723 1.99930 1.38616 1.89498 1.95945 1.99931 1.98993 1.76142 1.47657 1.99949 1.61247 1.93207 1.56916 1.99915 1.88373 1.34678 1.98061 1.21247 1.05293 0.85458 1.05492 1.22380 0.97423 0.93977 0.98704 0.88081 0.85451 0.74419 0.72537 0.79996 0.75396 0.79059 0.79938 0.89865 0.91775 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 461. 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 -0.74 -53.90 17.80 19.05 0.34 -53.56 16 2 C 0.50 33.03 7.88 71.24 0.56 33.60 16 3 O -0.74 -53.02 17.94 19.06 0.34 -52.68 16 4 C -0.26 -11.77 3.55 -52.93 -0.19 -11.96 16 5 C -0.07 -2.39 9.99 30.60 0.31 -2.09 16 6 C -0.16 -5.26 7.76 -10.80 -0.08 -5.34 16 7 H 0.12 3.76 8.14 -2.38 -0.02 3.74 16 8 C 0.21 5.63 4.19 45.08 0.19 5.82 16 9 H 0.12 3.29 7.48 -2.38 -0.02 3.27 16 10 N -0.70 -11.57 5.32 -457.38 -2.43 -14.00 16 11 C 0.71 11.19 8.41 179.05 1.51 12.70 16 12 O -0.59 -13.11 13.40 -3.98 -0.05 -13.17 16 13 N -0.66 -5.28 5.34 -317.18 -1.69 -6.97 16 14 C 0.23 1.92 6.30 38.14 0.24 2.16 16 15 C -0.10 -0.60 8.70 22.39 0.19 -0.40 16 16 C -0.01 -0.01 10.04 22.25 0.22 0.22 16 17 C -0.12 -0.81 8.62 22.29 0.19 -0.61 16 18 C 0.37 5.38 4.82 22.25 0.11 5.49 16 19 F -0.07 -2.49 16.66 44.97 0.75 -1.74 16 20 F -0.24 -6.93 15.30 44.97 0.69 -6.25 16 21 F -0.23 -6.39 15.30 44.97 0.69 -5.70 16 22 F -0.11 -2.81 15.31 44.97 0.69 -2.13 16 23 F -0.21 -6.50 15.31 44.97 0.69 -5.81 16 24 C -0.15 -1.68 8.54 22.39 0.19 -1.49 16 25 C -0.09 -3.17 7.42 30.68 0.23 -2.94 16 26 H 0.10 3.63 8.14 -2.39 -0.02 3.61 16 27 H 0.13 2.86 7.89 -2.39 -0.02 2.84 16 28 H 0.42 4.31 8.38 -92.71 -0.78 3.54 16 29 H 0.43 0.67 8.84 -92.71 -0.82 -0.15 16 30 H 0.18 1.33 6.24 -2.91 -0.02 1.31 16 31 H 0.23 -1.79 8.06 -2.91 -0.02 -1.81 16 32 H 0.19 0.85 7.39 -2.91 -0.02 0.83 16 33 H 0.18 1.97 7.39 -2.91 -0.02 1.95 16 34 H 0.08 2.74 8.12 -2.38 -0.02 2.73 16 35 H 0.06 2.70 8.14 -2.39 -0.02 2.68 16 Total: -1.00 -104.21 328.10 1.87 -102.34 By element: Atomic # 1 Polarization: 26.33 SS G_CDS: -1.80 Total: 24.54 kcal Atomic # 6 Polarization: 31.46 SS G_CDS: 3.67 Total: 35.13 kcal Atomic # 7 Polarization: -16.85 SS G_CDS: -4.13 Total: -20.98 kcal Atomic # 8 Polarization: -120.03 SS G_CDS: 0.63 Total: -119.40 kcal Atomic # 9 Polarization: -25.13 SS G_CDS: 3.50 Total: -21.62 kcal Total: -104.21 1.87 -102.34 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. REAL300013493736.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 379.536 kcal (2) G-P(sol) polarization free energy of solvation -104.210 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 275.326 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.874 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -102.336 kcal (6) G-S(sol) free energy of system = (1) + (5) 277.200 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.89 seconds