Wall clock time and date at job start Mon Jan 13 2020 18:06:44 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 1.21575 * 1 3 3 N 1.34770 * 120.00295 * 2 1 4 4 C 1.46501 * 119.99830 * 359.97438 * 3 2 1 5 5 C 1.50702 * 109.46884 * 180.02562 * 4 3 2 6 6 C 1.38310 * 119.88486 * 269.72593 * 5 4 3 7 7 C 1.38034 * 120.11443 * 179.72508 * 6 5 4 8 8 C 1.39291 * 119.88621 * 0.57215 * 7 6 5 9 9 C 1.48476 * 120.11803 * 179.72628 * 8 7 6 10 10 N 1.32852 * 126.65687 * 179.66771 * 9 8 7 11 11 N 1.28928 * 107.54842 * 179.87138 * 10 9 8 12 12 N 1.28728 * 109.10981 * 0.39968 * 11 10 9 13 13 N 1.28925 * 109.11154 * 359.74595 * 12 11 10 14 14 C 1.39295 * 119.76434 * 359.70312 * 8 7 6 15 15 C 1.38037 * 119.88142 * 0.02562 * 14 8 7 16 16 C 1.47714 * 119.99475 * 179.97438 * 2 1 3 17 17 C 1.39288 * 120.10715 * 180.02562 * 16 2 1 18 18 C 1.39140 * 119.75855 * 179.97438 * 17 16 2 19 Xx 1.57007 * 120.01345 * 180.02562 * 18 17 16 20 19 O 1.41992 * 119.99864 * 0.02562 * 19 18 17 21 20 O 1.42003 * 119.99892 * 179.72452 * 19 18 17 22 21 C 1.39622 * 119.97329 * 0.28081 * 18 17 16 23 22 C 1.37893 * 120.21281 * 359.44084 * 22 18 17 24 23 C 1.38481 * 120.24482 * 0.55726 * 23 22 18 25 24 F 1.35104 * 119.98725 * 179.69709 * 24 23 22 26 25 H 0.96994 * 119.99949 * 179.97438 * 3 2 1 27 26 H 1.08997 * 109.47452 * 300.00297 * 4 3 2 28 27 H 1.08998 * 109.47441 * 60.00590 * 4 3 2 29 28 H 1.08000 * 119.94352 * 0.02562 * 6 5 4 30 29 H 1.08007 * 120.05530 * 180.27996 * 7 6 5 31 30 H 1.07995 * 120.05641 * 179.97438 * 14 8 7 32 31 H 1.07998 * 119.94220 * 179.97438 * 15 14 8 33 32 H 1.08005 * 120.11878 * 0.02562 * 17 16 2 34 33 H 0.96708 * 113.99986 * 180.02562 * 20 19 18 35 34 H 0.96693 * 113.99980 * 180.02562 * 21 19 18 36 35 H 1.08005 * 119.89036 * 179.69962 * 22 18 17 37 36 H 1.08002 * 119.87495 * 180.25531 * 23 22 18 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 1.2158 0.0000 0.0000 3 7 1.8897 1.1671 0.0000 4 6 1.1572 2.4359 -0.0006 5 6 2.1366 3.5813 -0.0011 6 6 2.5801 4.1093 1.1979 7 6 3.4814 5.1547 1.2030 8 6 3.9353 5.6857 -0.0021 9 6 4.9002 6.8142 -0.0027 10 7 5.4200 7.4128 -1.0687 11 7 6.2078 8.3422 -0.6471 12 7 6.2078 8.3429 0.6402 13 7 5.4157 7.4176 1.0628 14 6 3.4810 5.1539 -1.2068 15 6 2.5839 4.1048 -1.2006 16 6 1.9542 -1.2793 0.0006 17 6 3.3471 -1.2820 0.0011 18 6 4.0353 -2.4913 0.0022 19 8 6.3232 -1.2762 0.0040 20 8 6.3074 -3.7357 0.0104 21 6 3.3292 -3.6958 -0.0032 22 6 1.9503 -3.6918 0.0020 23 6 1.2562 -2.4935 0.0010 24 9 -0.0948 -2.4957 0.0000 25 1 2.8596 1.1671 0.0004 26 1 0.5308 2.4934 -0.8907 27 1 0.5303 2.4939 0.8892 28 1 2.2242 3.6998 2.1317 29 1 3.8306 5.5633 2.1398 30 1 3.8295 5.5623 -2.1439 31 1 2.2308 3.6920 -2.1340 32 1 3.8909 -0.3489 0.0015 33 1 7.2843 -1.3835 0.0043 34 1 7.2697 -3.6408 0.0110 35 1 3.8648 -4.6337 -0.0073 36 1 1.4096 -4.6267 0.0020 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300019689788.mol2 37 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 18:06:44 Heat of formation + Delta-G solvation = 103.626581 kcal Electronic energy + Delta-G solvation = -27629.641518 eV Core-core repulsion = 23071.178881 eV Total energy + Delta-G solvation = -4558.462637 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.106 amu Computer time = 0.99 seconds Orbital eigenvalues (eV) -50.36344 -43.44845 -41.64299 -40.36141 -39.68203 -36.32357 -34.02722 -33.22993 -33.13415 -33.01833 -32.63124 -31.88236 -31.70784 -30.80698 -27.54434 -25.52983 -24.07865 -24.07310 -23.25150 -22.39939 -21.86000 -21.51455 -19.65823 -18.54414 -18.24741 -17.73580 -17.28740 -16.82108 -16.53535 -16.52194 -16.22577 -16.09597 -15.82778 -15.74634 -15.28288 -15.21308 -15.13946 -14.81279 -14.71307 -14.38861 -14.21702 -14.01516 -13.64138 -13.61873 -13.20321 -12.72335 -12.46740 -11.94934 -11.54623 -11.39219 -11.38297 -11.29432 -11.06077 -10.88425 -10.87886 -10.87079 -10.66320 -10.27993 -10.23817 -9.90165 -9.20818 -6.60423 -3.10576 -1.14000 -0.84477 -0.02058 0.45573 1.17429 1.70102 1.95828 1.98195 2.15366 2.37933 2.58599 2.84227 3.01020 3.04376 3.32289 3.38609 3.63794 3.70015 3.86467 4.05500 4.08796 4.15913 4.22814 4.30513 4.48749 4.53573 4.65297 4.68780 4.85743 4.90437 4.92050 5.10475 5.17228 5.21230 5.44116 5.52676 5.77115 5.79735 5.97396 6.10139 6.18622 6.34224 6.52660 6.82281 8.83103 Molecular weight = 329.11amu Principal moments of inertia in cm(-1) A = 0.013365 B = 0.002782 C = 0.002390 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2094.539219 B =10060.733874 C =11714.289684 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.539 6.539 2 C 0.567 3.433 3 N -0.707 5.707 4 C 0.173 3.827 5 C -0.110 4.110 6 C -0.084 4.084 7 C -0.112 4.112 8 C 0.007 3.993 9 C 0.087 3.913 10 N -0.391 5.391 11 N -0.213 5.213 12 N -0.212 5.212 13 N -0.391 5.391 14 C -0.112 4.112 15 C -0.085 4.085 16 C -0.130 4.130 17 C -0.046 4.046 18 C 0.304 3.696 19 O -0.728 6.728 20 O -0.713 6.713 21 C -0.030 4.030 22 C -0.075 4.075 23 C 0.182 3.818 24 F -0.095 7.095 25 H 0.411 0.589 26 H 0.094 0.906 27 H 0.094 0.906 28 H 0.158 0.842 29 H 0.116 0.884 30 H 0.116 0.884 31 H 0.158 0.842 32 H 0.182 0.818 33 H 0.338 0.662 34 H 0.340 0.660 35 H 0.208 0.792 36 H 0.239 0.761 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -17.544 -32.235 -0.009 36.700 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 -0.418 6.418 2 C 0.353 3.647 3 N -0.359 5.359 4 C 0.051 3.949 5 C -0.111 4.111 6 C -0.103 4.103 7 C -0.132 4.132 8 C 0.004 3.996 9 C -0.193 4.193 10 N -0.255 5.255 11 N -0.204 5.204 12 N -0.204 5.204 13 N -0.255 5.255 14 C -0.132 4.132 15 C -0.103 4.103 16 C -0.135 4.135 17 C -0.064 4.064 18 C 0.296 3.704 19 O -0.559 6.559 20 O -0.544 6.544 21 C -0.048 4.048 22 C -0.093 4.093 23 C 0.161 3.839 24 F -0.072 7.072 25 H 0.248 0.752 26 H 0.112 0.888 27 H 0.112 0.888 28 H 0.175 0.825 29 H 0.134 0.866 30 H 0.134 0.866 31 H 0.175 0.825 32 H 0.199 0.801 33 H 0.173 0.827 34 H 0.176 0.824 35 H 0.225 0.775 36 H 0.255 0.745 Dipole moment (debyes) X Y Z Total from point charges -19.223 -31.257 -0.010 36.695 hybrid contribution 3.074 0.603 -0.002 3.132 sum -16.149 -30.654 -0.012 34.648 Atomic orbital electron populations 1.90923 1.13276 1.87016 1.50542 1.17613 0.86647 0.83165 0.77313 1.46039 1.11353 1.05094 1.73390 1.20246 0.91738 0.78048 1.04835 1.19891 0.99815 0.98584 0.92799 1.21189 0.95301 0.94546 0.99232 1.21199 0.98131 0.97432 0.96486 1.17891 0.94113 0.91797 0.95847 1.24702 1.04605 1.02724 0.87243 1.74783 1.12315 1.08337 1.30069 1.77861 1.18911 1.17608 1.06017 1.77860 1.18761 1.17781 1.05992 1.74783 1.12223 1.08420 1.30078 1.21198 0.98164 0.97391 0.96492 1.21191 0.95335 0.94523 0.99225 1.19715 0.88051 0.95002 1.10716 1.21414 0.89785 1.00027 0.95183 1.28286 0.35479 0.94720 1.11953 1.93396 1.23758 1.38785 1.99987 1.93372 1.23986 1.37060 1.99986 1.21947 0.90644 0.98834 0.93357 1.21582 0.87635 0.99683 1.00375 1.18197 0.78567 0.92747 0.94358 1.91723 1.26672 1.97039 1.91784 0.75152 0.88808 0.88800 0.82478 0.86559 0.86559 0.82481 0.80117 0.82690 0.82425 0.77526 0.74518 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 O -0.54 -11.10 15.33 -3.95 -0.06 -11.16 16 2 C 0.57 8.10 7.77 86.75 0.67 8.77 16 3 N -0.71 -9.38 5.50 -469.83 -2.58 -11.97 16 4 C 0.17 2.58 5.79 85.63 0.50 3.08 16 5 C -0.11 -2.30 5.25 -19.83 -0.10 -2.41 16 6 C -0.08 -2.09 9.68 22.24 0.22 -1.87 16 7 C -0.11 -4.05 9.70 22.47 0.22 -3.83 16 8 C 0.01 0.31 5.88 -20.04 -0.12 0.19 16 9 C 0.09 4.96 7.93 137.43 1.09 6.05 16 10 N -0.39 -24.08 12.15 -52.23 -0.63 -24.71 16 11 N -0.21 -13.83 13.45 37.02 0.50 -13.33 16 12 N -0.21 -13.83 13.45 37.02 0.50 -13.33 16 13 N -0.39 -24.08 12.15 -52.23 -0.63 -24.71 16 14 C -0.11 -4.05 9.70 22.48 0.22 -3.83 16 15 C -0.08 -2.09 9.68 22.24 0.22 -1.87 16 16 C -0.13 -1.17 5.87 -20.08 -0.12 -1.29 16 17 C -0.05 -0.47 9.24 22.74 0.21 -0.26 16 18 C 0.30 3.74 9.79 22.82 0.22 3.96 16 19 O -0.73 -23.94 17.23 -127.47 -2.20 -26.14 16 20 O -0.71 -20.25 17.23 -127.47 -2.20 -22.45 16 21 C -0.03 -0.08 9.74 22.52 0.22 0.14 16 22 C -0.08 0.18 10.00 22.25 0.22 0.40 16 23 C 0.18 0.93 7.29 22.77 0.17 1.09 16 24 F -0.09 -0.92 15.54 44.97 0.70 -0.22 16 25 H 0.41 4.85 6.49 -92.71 -0.60 4.24 16 26 H 0.09 1.30 8.08 -2.39 -0.02 1.28 16 27 H 0.09 1.30 8.08 -2.39 -0.02 1.28 16 28 H 0.16 2.81 8.06 -2.91 -0.02 2.78 16 29 H 0.12 4.49 7.89 -2.91 -0.02 4.46 16 30 H 0.12 4.49 7.88 -2.91 -0.02 4.46 16 31 H 0.16 2.80 8.06 -2.91 -0.02 2.78 16 32 H 0.18 2.13 6.10 -2.91 -0.02 2.11 16 33 H 0.34 9.96 8.90 -74.05 -0.66 9.30 16 34 H 0.34 8.63 8.90 -74.06 -0.66 7.97 16 35 H 0.21 0.06 7.76 -2.91 -0.02 0.04 16 36 H 0.24 -2.68 8.06 -2.91 -0.02 -2.70 16 Total: -1.00 -96.78 339.64 -4.90 -101.68 By element: Atomic # 1 Polarization: 40.13 SS G_CDS: -2.12 Total: 38.01 kcal Atomic # 6 Polarization: 4.50 SS G_CDS: 3.83 Total: 8.33 kcal Atomic # 7 Polarization: -85.19 SS G_CDS: -2.86 Total: -88.05 kcal Atomic # 8 Polarization: -55.29 SS G_CDS: -4.45 Total: -59.75 kcal Atomic # 9 Polarization: -0.92 SS G_CDS: 0.70 Total: -0.22 kcal Total: -96.78 -4.90 -101.68 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. REAL300019689788.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 205.309 kcal (2) G-P(sol) polarization free energy of solvation -96.784 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 108.525 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.899 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.682 kcal (6) G-S(sol) free energy of system = (1) + (5) 103.627 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.99 seconds