Wall clock time and date at job start Fri Jan 17 2020 00:24:04 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 C 2 2 O 1.42896 * 1 3 3 C 1.35832 * 116.99835 * 2 1 4 4 C 1.38975 * 119.92494 * 89.99729 * 3 2 1 5 5 F 1.35097 * 119.93439 * 0.02562 * 4 3 2 6 6 C 1.37969 * 120.14163 * 179.97438 * 4 3 2 7 7 C 1.39852 * 119.99723 * 0.02562 * 6 4 3 8 8 C 1.47248 * 120.07390 * 180.02562 * 7 6 4 9 9 O 1.22342 * 119.99942 * 179.97438 * 8 7 6 10 10 O 1.22335 * 120.00075 * 359.97438 * 8 7 6 11 11 C 1.39905 * 119.85575 * 359.97438 * 7 6 4 12 12 C 1.38249 * 119.85566 * 0.02562 * 11 7 6 13 13 N 1.39991 * 119.99939 * 180.02562 * 12 11 7 14 14 C 1.46498 * 119.99899 * 359.97438 * 13 12 11 15 15 C 1.50703 * 109.46810 * 179.97438 * 14 13 12 16 16 C 1.38364 * 119.88376 * 269.72607 * 15 14 13 17 17 C 1.37972 * 120.12441 * 179.76816 * 16 15 14 18 18 C 1.39389 * 119.87789 * 0.53287 * 17 16 15 19 Xx 1.56999 * 120.12551 * 179.70090 * 18 17 16 20 19 O 1.42002 * 120.00174 * 180.02562 * 19 18 17 21 20 O 1.42002 * 119.99759 * 0.02562 * 19 18 17 22 21 C 1.39393 * 119.75601 * 359.72017 * 18 17 16 23 22 C 1.37977 * 119.87746 * 0.02562 * 22 18 17 24 23 H 1.09005 * 109.46667 * 179.97438 * 1 2 3 25 24 H 1.08998 * 109.47701 * 299.99851 * 1 2 3 26 25 H 1.09002 * 109.46810 * 60.00497 * 1 2 3 27 26 H 1.07995 * 120.00216 * 180.02562 * 6 4 3 28 27 H 1.08002 * 120.07150 * 179.72317 * 11 7 6 29 28 H 0.97001 * 119.99916 * 179.97438 * 13 12 11 30 29 H 1.08995 * 109.47703 * 300.00074 * 14 13 12 31 30 H 1.09007 * 109.47019 * 60.00756 * 14 13 12 32 31 H 1.08002 * 119.93778 * 0.02562 * 16 15 14 33 32 H 1.08005 * 120.06006 * 180.23247 * 17 16 15 34 33 H 0.96699 * 113.99955 * 180.02562 * 20 19 18 35 34 H 0.96700 * 113.99646 * 179.97438 * 21 19 18 36 35 H 1.08001 * 120.06171 * 179.97438 * 22 18 17 37 36 H 1.08001 * 119.94215 * 180.02562 * 23 22 18 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 8 1.4290 0.0000 0.0000 3 6 2.0456 1.2103 0.0000 4 6 2.3603 1.8281 1.2045 5 9 2.0527 1.2234 2.3728 6 6 2.9871 3.0571 1.2097 7 6 3.3066 3.6842 0.0012 8 6 3.9761 4.9957 0.0048 9 8 4.2554 5.5428 -1.0533 10 8 4.2530 5.5382 1.0657 11 6 2.9898 3.0622 -1.2113 12 6 2.3617 1.8306 -1.2095 13 7 2.0438 1.2053 -2.4210 14 6 2.3761 1.8562 -3.6906 15 6 1.9319 0.9817 -4.8348 16 6 2.7998 0.0414 -5.3610 17 6 2.3967 -0.7651 -6.4054 18 6 1.1162 -0.6237 -6.9377 19 8 -0.6509 -1.3868 -8.6713 20 8 1.5407 -2.5032 -8.6691 21 6 0.2478 0.3289 -6.4071 22 6 0.6596 1.1265 -5.3593 23 1 -0.3633 -1.0277 -0.0005 24 1 -0.3634 0.5138 0.8899 25 1 -0.3633 0.5138 -0.8901 26 1 3.2309 3.5350 2.1470 27 1 3.2309 3.5453 -2.1466 28 1 1.6034 0.3410 -2.4197 29 1 1.8677 2.8185 -3.7497 30 1 3.4537 2.0103 -3.7487 31 1 3.7933 -0.0644 -4.9508 32 1 3.0737 -1.5014 -6.8129 33 1 -0.8442 -1.9903 -9.4018 34 1 1.1673 -3.0149 -9.3998 35 1 -0.7453 0.4429 -6.8160 36 1 -0.0126 1.8645 -4.9471 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 No. of singly occupied orbitals= 1 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018525198.mol2 37 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 00:24:04 Heat of formation + Delta-G solvation = -81.121477 kcal Electronic energy + Delta-G solvation = -26025.081165 eV Core-core repulsion = 21623.162551 eV Total energy + Delta-G solvation = -4401.918614 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.109 amu Computer time = 0.84 seconds Orbital eigenvalues (eV) -49.95160 -41.36568 -40.83159 -39.63513 -38.05945 -36.54042 -34.97366 -33.23847 -32.95687 -32.85855 -32.55803 -31.07555 -29.89231 -27.83588 -26.73959 -24.48214 -24.24290 -23.27884 -22.22462 -20.92228 -19.09763 -18.68134 -17.98891 -17.29729 -17.16472 -16.96633 -16.56700 -16.34737 -16.15595 -16.01070 -15.95341 -15.66101 -15.61648 -15.42171 -15.27996 -15.26137 -15.06603 -14.58585 -14.45864 -14.08823 -13.68641 -13.18712 -13.02915 -12.85624 -12.63734 -12.40037 -11.33114 -11.23217 -11.12643 -11.04213 -10.70789 -10.69776 -10.41911 -10.30360 -10.22200 -9.88997 -9.62909 -8.51136 -6.60740 -2.90018 -0.75429 -0.34241 -0.17978 0.29596 1.77469 2.16136 2.40493 2.70615 2.83908 3.17475 3.18922 3.28117 3.42842 3.55356 3.63684 3.80789 3.96915 4.23389 4.26418 4.35107 4.38085 4.45199 4.46965 4.50202 4.58057 4.66147 4.68394 4.71236 4.80996 4.89622 5.03857 5.05197 5.06826 5.51355 5.58017 5.92523 6.38974 6.44564 6.56976 6.71194 7.85652 8.22917 Molecular weight = 307.11amu Principal moments of inertia in cm(-1) A = 0.016935 B = 0.003417 C = 0.003006 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1653.002613 B = 8192.792476 C = 9313.581122 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.020 3.980 2 O -0.327 6.327 3 C -0.002 4.002 4 C 0.107 3.893 5 F -0.137 7.137 6 C -0.171 4.171 7 C -0.097 4.097 8 C 0.505 3.495 9 O -0.713 6.713 10 O -0.725 6.725 11 C -0.146 4.146 12 C 0.234 3.766 13 N -0.722 5.722 14 C 0.157 3.843 15 C -0.077 4.077 16 C -0.029 4.029 17 C -0.104 4.104 18 C 0.327 3.673 19 O -0.743 6.743 20 O -0.744 6.744 21 C -0.103 4.103 22 C -0.028 4.028 23 H 0.121 0.879 24 H 0.037 0.963 25 H 0.062 0.938 26 H 0.119 0.881 27 H 0.146 0.854 28 H 0.414 0.586 29 H 0.096 0.904 30 H 0.092 0.908 31 H 0.201 0.799 32 H 0.179 0.821 33 H 0.333 0.667 34 H 0.333 0.667 35 H 0.181 0.819 36 H 0.205 0.795 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.380 -13.849 -8.635 18.824 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 C -0.074 4.074 2 O -0.243 6.243 3 C -0.052 4.052 4 C 0.087 3.913 5 F -0.115 7.115 6 C -0.192 4.192 7 C -0.100 4.100 8 C 0.344 3.656 9 O -0.631 6.631 10 O -0.644 6.644 11 C -0.169 4.169 12 C 0.129 3.871 13 N -0.355 5.355 14 C 0.034 3.966 15 C -0.077 4.077 16 C -0.047 4.047 17 C -0.122 4.122 18 C 0.321 3.679 19 O -0.574 6.574 20 O -0.576 6.576 21 C -0.120 4.120 22 C -0.045 4.045 23 H 0.139 0.861 24 H 0.056 0.944 25 H 0.081 0.919 26 H 0.137 0.863 27 H 0.163 0.837 28 H 0.252 0.748 29 H 0.114 0.886 30 H 0.110 0.890 31 H 0.218 0.782 32 H 0.196 0.804 33 H 0.168 0.832 34 H 0.168 0.832 35 H 0.198 0.802 36 H 0.221 0.779 Dipole moment (debyes) X Y Z Total from point charges -8.622 -12.684 -7.599 17.116 hybrid contribution -0.994 -1.579 -1.427 2.349 sum -9.616 -14.263 -9.026 19.426 Atomic orbital electron populations 1.23346 0.77844 1.04933 1.01280 1.86076 1.21386 1.22788 1.94092 1.17916 1.07504 0.90280 0.89473 1.17621 1.01076 0.91470 0.81170 1.91440 1.91144 1.82812 1.46133 1.20947 1.04066 0.94820 0.99378 1.21570 0.97235 0.97750 0.93470 1.17274 0.78221 0.84683 0.85443 1.90671 1.64540 1.69965 1.37882 1.90701 1.64822 1.70459 1.38371 1.20820 1.03199 0.94627 0.98273 1.17320 0.93572 0.90246 0.85947 1.44337 1.67155 1.23649 1.00338 1.20444 1.02711 0.94894 0.78508 1.20414 0.94053 0.96313 0.96965 1.21599 1.02338 0.90567 0.90160 1.21916 0.92669 1.02329 0.95247 1.28985 0.92142 0.80967 0.65822 1.93436 1.47852 1.60380 1.55766 1.93440 1.44729 1.63660 1.55744 1.21935 1.03378 0.91530 0.95189 1.21612 0.96231 0.96618 0.90064 0.86118 0.94373 0.91897 0.86311 0.83668 0.74763 0.88646 0.88969 0.78179 0.80406 0.83206 0.83231 0.80236 0.77855 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 C 0.02 0.33 11.13 113.37 1.26 1.59 16 2 O -0.33 -7.92 9.49 -91.66 -0.87 -8.79 16 3 C 0.00 -0.07 5.75 22.77 0.13 0.07 16 4 C 0.11 3.90 7.29 22.38 0.16 4.06 16 5 F -0.14 -4.83 17.10 44.97 0.77 -4.06 16 6 C -0.17 -7.58 9.56 22.60 0.22 -7.37 16 7 C -0.10 -4.70 5.87 -20.11 -0.12 -4.82 16 8 C 0.50 32.06 8.00 70.19 0.56 32.62 16 9 O -0.71 -47.70 17.23 17.63 0.30 -47.40 16 10 O -0.73 -51.18 17.23 17.66 0.30 -50.87 16 11 C -0.15 -5.32 8.85 22.68 0.20 -5.12 16 12 C 0.23 6.30 6.66 38.16 0.25 6.55 16 13 N -0.72 -10.90 5.72 -342.86 -1.96 -12.87 16 14 C 0.16 1.52 5.03 85.63 0.43 1.95 16 15 C -0.08 -0.37 5.26 -19.80 -0.10 -0.47 16 16 C -0.03 -0.13 9.68 22.24 0.22 0.09 16 17 C -0.10 -1.04 9.75 22.48 0.22 -0.82 16 18 C 0.33 5.30 9.80 22.83 0.22 5.53 16 19 O -0.74 -25.17 17.25 -127.47 -2.20 -27.37 16 20 O -0.74 -25.46 17.25 -127.47 -2.20 -27.66 16 21 C -0.10 -0.96 9.75 22.49 0.22 -0.74 16 22 C -0.03 -0.10 9.68 22.24 0.22 0.12 16 23 H 0.12 1.30 8.14 -2.38 -0.02 1.28 16 24 H 0.04 0.71 8.14 -2.39 -0.02 0.69 16 25 H 0.06 0.80 8.14 -2.39 -0.02 0.78 16 26 H 0.12 5.69 7.63 -2.91 -0.02 5.66 16 27 H 0.15 5.04 6.30 -2.91 -0.02 5.02 16 28 H 0.41 4.79 7.82 -92.71 -0.72 4.07 16 29 H 0.10 0.91 7.89 -2.39 -0.02 0.89 16 30 H 0.09 0.95 7.89 -2.38 -0.02 0.93 16 31 H 0.20 -0.04 8.06 -2.91 -0.02 -0.06 16 32 H 0.18 1.95 7.77 -2.91 -0.02 1.92 16 33 H 0.33 9.94 8.90 -74.06 -0.66 9.28 16 34 H 0.33 10.01 8.90 -74.06 -0.66 9.35 16 35 H 0.18 1.79 7.77 -2.91 -0.02 1.76 16 36 H 0.20 -0.38 8.06 -2.91 -0.02 -0.40 16 Total: -1.00 -100.55 334.77 -4.03 -104.58 By element: Atomic # 1 Polarization: 43.46 SS G_CDS: -2.27 Total: 41.18 kcal Atomic # 6 Polarization: 29.16 SS G_CDS: 4.09 Total: 33.25 kcal Atomic # 7 Polarization: -10.90 SS G_CDS: -1.96 Total: -12.87 kcal Atomic # 8 Polarization: -157.43 SS G_CDS: -4.66 Total: -162.09 kcal Atomic # 9 Polarization: -4.83 SS G_CDS: 0.77 Total: -4.06 kcal Total: -100.55 -4.03 -104.58 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. REAL300018525198.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 23.459 kcal (2) G-P(sol) polarization free energy of solvation -100.546 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -77.087 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.035 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -104.580 kcal (6) G-S(sol) free energy of system = (1) + (5) -81.121 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.85 seconds