Wall clock time and date at job start Fri Jan 17 2020 00:01:22 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= 0 * 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 1.21918 * 1 3 3 O 1.21925 * 120.00447 * 2 1 4 4 C 1.50699 * 120.00153 * 180.02562 * 2 1 3 5 5 N 1.46906 * 109.47108 * 329.99626 * 4 2 1 6 6 H 1.00903 * 109.46953 * 54.99139 * 5 4 2 7 7 H 1.00895 * 109.47496 * 175.00019 * 5 4 2 8 8 C 1.46904 * 109.46704 * 295.00287 * 5 4 2 9 9 C 1.50704 * 109.46658 * 179.97438 * 8 5 4 10 10 C 1.38367 * 119.87936 * 269.71735 * 9 8 5 11 11 C 1.37970 * 120.12092 * 179.76712 * 10 9 8 12 12 C 1.39383 * 119.88048 * 0.53447 * 11 10 9 13 Xx 1.57000 * 120.12572 * 179.70003 * 12 11 10 14 13 O 1.41995 * 120.00095 * 180.02562 * 13 12 11 15 14 O 1.42004 * 119.99595 * 0.02562 * 13 12 11 16 15 C 1.39398 * 119.75650 * 359.72192 * 12 11 10 17 16 C 1.37974 * 119.87184 * 0.02562 * 16 12 11 18 17 C 1.50696 * 109.47498 * 89.99391 * 4 2 1 19 18 C 1.38126 * 120.03077 * 264.95948 * 18 4 2 20 19 C 1.38290 * 120.05768 * 180.02562 * 19 18 4 21 20 C 1.38245 * 120.10982 * 0.02562 * 20 19 18 22 21 C 1.38164 * 120.05645 * 0.02562 * 21 20 19 23 22 C 1.38709 * 119.94688 * 359.97438 * 22 21 20 24 23 O 1.35895 * 120.05826 * 180.02562 * 23 22 21 25 24 C 1.42904 * 117.00013 * 359.97438 * 24 23 22 26 25 F 1.39900 * 109.46634 * 60.00342 * 25 24 23 27 26 F 1.39895 * 109.47334 * 180.02562 * 25 24 23 28 27 F 1.39898 * 109.47157 * 300.00659 * 25 24 23 29 28 H 1.08997 * 109.47306 * 209.99890 * 4 2 1 30 29 H 1.08996 * 109.46842 * 299.99203 * 8 5 4 31 30 H 1.08997 * 109.47255 * 59.99689 * 8 5 4 32 31 H 1.08007 * 119.93390 * 0.02910 * 10 9 8 33 32 H 1.08009 * 120.05942 * 180.23887 * 11 10 9 34 33 H 0.96703 * 114.00250 * 179.97438 * 14 13 12 35 34 H 0.96703 * 113.99864 * 179.97438 * 15 13 12 36 35 H 1.08001 * 120.06257 * 180.02562 * 16 12 11 37 36 H 1.08000 * 119.93239 * 179.97438 * 17 16 12 38 37 H 1.08005 * 119.97091 * 0.04260 * 19 18 4 39 38 H 1.07995 * 119.94278 * 180.27458 * 20 19 18 40 39 H 1.07997 * 119.96957 * 179.97438 * 21 20 19 41 40 H 1.08001 * 120.02528 * 179.97438 * 22 21 20 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 7 1.1788 -2.3292 0.6916 6 1 0.2659 -2.3914 0.2663 7 1 1.6448 -3.2213 0.6200 8 6 1.0355 -1.9637 2.1072 9 6 0.2206 -3.0140 2.8171 10 6 -1.1553 -2.8868 2.8891 11 6 -1.9067 -3.8478 3.5336 12 6 -1.2763 -4.9426 4.1225 13 8 -1.4801 -7.1500 5.4628 14 8 -3.5378 -5.9108 4.9341 15 6 0.1106 -5.0631 4.0515 16 6 0.8517 -4.0987 3.3999 17 6 2.2238 -1.7396 -1.4215 18 6 1.3569 -2.6204 -2.0385 19 6 1.5871 -3.0199 -3.3422 20 6 2.6852 -2.5396 -4.0312 21 6 3.5559 -1.6592 -3.4182 22 6 3.3273 -1.2569 -2.1106 23 8 4.1819 -0.3907 -1.5056 24 6 5.2961 0.0654 -2.2754 25 9 4.8338 0.7291 -3.4169 26 9 6.0671 0.9429 -1.5055 27 9 6.0785 -1.0296 -2.6575 28 1 2.9251 -1.1750 0.5133 29 1 2.0216 -1.8965 2.5666 30 1 0.5322 -1.0000 2.1844 31 1 -1.6423 -2.0357 2.4363 32 1 -2.9810 -3.7495 3.5859 33 1 -2.0846 -7.7686 5.8953 34 1 -3.9733 -6.6317 5.4094 35 1 0.6041 -5.9096 4.5056 36 1 1.9263 -4.1908 3.3446 37 1 0.4984 -2.9971 -1.5023 38 1 0.9057 -3.7052 -3.8243 39 1 2.8630 -2.8534 -5.0491 40 1 4.4138 -1.2846 -3.9568 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018377469.mol2 41 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 00:01:22 Heat of formation + Delta-G solvation = -93.342195 kcal Electronic energy + Delta-G solvation = -34278.294699 eV Core-core repulsion = 28767.744846 eV Total energy + Delta-G solvation = -5510.549853 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 358.113 amu Computer time = 1.20 seconds Orbital eigenvalues (eV) -51.54608 -49.25446 -49.14781 -42.81329 -41.37100 -40.50577 -38.91690 -38.52048 -35.18904 -34.23494 -33.19735 -32.95548 -32.59392 -32.20897 -31.56160 -28.38175 -27.25681 -26.92995 -24.44309 -23.87902 -23.65257 -22.78377 -21.28389 -20.90632 -20.26435 -20.10540 -19.60378 -18.97999 -17.94960 -17.65951 -17.09455 -16.95021 -16.64667 -16.53642 -16.29743 -16.21715 -15.96422 -15.89759 -15.75372 -15.68435 -15.59582 -15.54369 -15.51434 -15.31197 -15.26485 -15.13700 -14.99248 -14.88220 -14.54644 -14.30496 -13.87424 -13.70612 -13.55559 -13.28457 -12.69444 -12.63000 -12.34823 -11.38741 -11.27923 -10.94527 -10.79684 -10.64626 -10.56874 -10.40898 -10.27527 -9.94021 -9.49885 -6.65456 -2.91848 -0.97746 -0.43780 -0.09830 0.03492 0.36490 0.90540 1.71192 1.81796 2.26860 2.47038 2.59113 2.65171 2.72251 2.87018 2.91839 3.05034 3.13597 3.22561 3.32252 3.49664 3.54646 3.62523 3.76972 3.80776 3.94811 4.07450 4.20659 4.22107 4.25994 4.30180 4.42472 4.46640 4.54219 4.61938 4.66501 4.82308 4.88629 4.99134 5.12358 5.16226 5.31617 5.72943 6.30929 6.49128 7.82091 8.00141 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.693 6.693 2 C 0.484 3.516 3 O -0.697 6.697 4 C 0.040 3.960 5 N -0.470 5.470 6 H 0.437 0.563 7 H 0.448 0.552 8 C 0.050 3.950 9 C -0.104 4.104 10 C -0.023 4.023 11 C -0.114 4.114 12 C 0.335 3.665 13 O -0.739 6.739 14 O -0.750 6.750 15 C -0.107 4.107 16 C -0.006 4.006 17 C -0.121 4.121 18 C -0.082 4.082 19 C -0.123 4.123 20 C -0.073 4.073 21 C -0.203 4.203 22 C 0.105 3.895 23 O -0.309 6.309 24 C 0.607 3.393 25 F -0.171 7.171 26 F -0.133 7.133 27 F -0.158 7.158 28 H 0.164 0.836 29 H 0.187 0.813 30 H 0.130 0.870 31 H 0.199 0.801 32 H 0.169 0.831 33 H 0.335 0.665 34 H 0.334 0.666 35 H 0.182 0.818 36 H 0.235 0.765 37 H 0.178 0.822 38 H 0.167 0.833 39 H 0.155 0.845 40 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.509 -9.331 -2.305 11.608 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 -0.610 6.610 2 C 0.319 3.681 3 O -0.610 6.610 4 C -0.067 4.067 5 N 0.032 4.968 6 H 0.273 0.727 7 H 0.286 0.714 8 C -0.072 4.072 9 C -0.105 4.105 10 C -0.041 4.041 11 C -0.132 4.132 12 C 0.329 3.671 13 O -0.571 6.571 14 O -0.581 6.581 15 C -0.124 4.124 16 C -0.023 4.023 17 C -0.122 4.122 18 C -0.100 4.100 19 C -0.140 4.140 20 C -0.091 4.091 21 C -0.221 4.221 22 C 0.062 3.938 23 O -0.228 6.228 24 C 0.516 3.484 25 F -0.153 7.153 26 F -0.115 7.115 27 F -0.140 7.140 28 H 0.181 0.819 29 H 0.204 0.796 30 H 0.148 0.852 31 H 0.216 0.784 32 H 0.187 0.813 33 H 0.170 0.830 34 H 0.169 0.831 35 H 0.199 0.801 36 H 0.252 0.748 37 H 0.195 0.805 38 H 0.185 0.815 39 H 0.172 0.828 40 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges 7.299 -7.501 -2.737 10.818 hybrid contribution -1.395 -1.682 0.825 2.336 sum 5.904 -9.183 -1.912 11.084 Atomic orbital electron populations 1.90809 1.17493 1.89871 1.62820 1.18422 0.86210 0.86588 0.76915 1.90901 1.74172 1.34856 1.61063 1.22945 1.00244 0.91201 0.92312 1.43813 1.20541 1.17564 1.14852 0.72689 0.71438 1.22527 1.07922 0.99455 0.77291 1.20073 0.93220 0.96072 1.01102 1.21687 0.92635 0.95672 0.94072 1.21907 1.05755 0.88902 0.96593 1.29091 0.77915 0.68600 0.91463 1.93362 1.33008 1.49880 1.80817 1.93387 1.39405 1.45742 1.79579 1.22118 0.86601 1.03442 1.00278 1.21865 1.02653 0.86967 0.90816 1.18727 0.95209 1.02812 0.95444 1.21218 0.97134 0.95363 0.96252 1.21607 0.97589 1.00566 0.94266 1.21457 0.93017 0.93449 1.01137 1.21745 1.03875 1.03105 0.93399 1.18669 0.90529 0.91445 0.93179 1.86499 1.34795 1.60752 1.40799 1.19293 0.78359 0.75859 0.74870 1.93301 1.88608 1.81596 1.51776 1.93320 1.73562 1.68554 1.76022 1.93312 1.75583 1.54224 1.90929 0.81862 0.79577 0.85227 0.78426 0.81349 0.82961 0.83148 0.80106 0.74837 0.80475 0.81516 0.82750 0.84968 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 -0.69 -9.36 16.46 19.06 0.31 -9.05 16 2 C 0.48 4.58 6.09 71.24 0.43 5.01 16 3 O -0.70 -17.22 18.00 19.04 0.34 -16.87 16 4 C 0.04 -0.47 2.24 43.42 0.10 -0.37 16 5 N -0.47 13.66 1.06 -503.37 -0.53 13.12 16 6 H 0.44 -12.89 6.42 -89.69 -0.58 -13.47 16 7 H 0.45 -18.29 8.45 -89.70 -0.76 -19.05 16 8 C 0.05 -1.47 5.21 85.56 0.45 -1.02 16 9 C -0.10 3.06 5.36 -19.80 -0.11 2.95 16 10 C -0.02 0.53 9.68 22.24 0.22 0.74 16 11 C -0.11 1.50 9.75 22.48 0.22 1.72 16 12 C 0.34 -2.29 9.80 22.83 0.22 -2.07 16 13 O -0.74 -11.77 17.25 -127.47 -2.20 -13.97 16 14 O -0.75 -13.36 17.25 -127.47 -2.20 -15.56 16 15 C -0.11 1.89 9.75 22.49 0.22 2.11 16 16 C -0.01 0.18 9.68 22.24 0.22 0.40 16 17 C -0.12 1.03 4.96 -19.77 -0.10 0.93 16 18 C -0.08 1.24 9.16 22.26 0.20 1.44 16 19 C -0.12 1.56 10.04 22.28 0.22 1.79 16 20 C -0.07 0.59 10.04 22.25 0.22 0.81 16 21 C -0.20 0.55 8.26 22.36 0.18 0.73 16 22 C 0.10 -0.13 6.46 22.51 0.15 0.02 16 23 O -0.31 -1.01 9.51 -92.37 -0.88 -1.88 16 24 C 0.61 1.90 3.42 113.37 0.39 2.29 16 25 F -0.17 -0.95 15.56 44.97 0.70 -0.25 16 26 F -0.13 -0.65 17.53 44.97 0.79 0.14 16 27 F -0.16 0.04 15.56 44.97 0.70 0.74 16 28 H 0.16 -2.36 7.64 -2.39 -0.02 -2.38 16 29 H 0.19 -6.79 8.05 -2.39 -0.02 -6.81 16 30 H 0.13 -2.70 6.67 -2.39 -0.02 -2.72 16 31 H 0.20 -4.93 8.06 -2.91 -0.02 -4.95 16 32 H 0.17 -1.47 7.77 -2.91 -0.02 -1.50 16 33 H 0.34 4.56 8.90 -74.06 -0.66 3.90 16 34 H 0.33 5.02 8.90 -74.06 -0.66 4.36 16 35 H 0.18 -2.77 7.77 -2.91 -0.02 -2.80 16 36 H 0.24 -9.49 8.06 -2.91 -0.02 -9.51 16 37 H 0.18 -4.52 6.41 -2.91 -0.02 -4.54 16 38 H 0.17 -3.01 8.06 -2.91 -0.02 -3.03 16 39 H 0.15 -1.79 8.06 -2.91 -0.02 -1.82 16 40 H 0.13 -0.24 5.10 -2.91 -0.01 -0.26 16 Total: 0.00 -88.07 362.41 -2.61 -90.68 By element: Atomic # 1 Polarization: -61.69 SS G_CDS: -2.88 Total: -64.57 kcal Atomic # 6 Polarization: 14.23 SS G_CDS: 3.23 Total: 17.47 kcal Atomic # 7 Polarization: 13.66 SS G_CDS: -0.53 Total: 13.12 kcal Atomic # 8 Polarization: -52.71 SS G_CDS: -4.62 Total: -57.33 kcal Atomic # 9 Polarization: -1.56 SS G_CDS: 2.19 Total: 0.62 kcal Total: -88.07 -2.61 -90.68 kcal The number of atoms in the molecule is 40 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. REAL300018377469.mol2 41 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 -2.663 kcal (2) G-P(sol) polarization free energy of solvation -88.070 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -90.733 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.609 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -90.680 kcal (6) G-S(sol) free energy of system = (1) + (5) -93.342 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.20 seconds