Wall clock time and date at job start Mon Jan 13 2020 20:31:05 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 1.21519 * 1 3 3 C 1.48093 * 120.00126 * 2 1 4 4 C 1.39532 * 120.02351 * 39.75678 * 3 2 1 5 5 C 1.37874 * 119.97756 * 179.97438 * 4 3 2 6 6 C 1.39338 * 120.02528 * 0.02562 * 5 4 3 7 Xx 1.56994 * 119.97603 * 179.97438 * 6 5 4 8 7 O 1.41999 * 120.00257 * 359.97438 * 7 6 5 9 8 O 1.42003 * 119.99840 * 179.97438 * 7 6 5 10 9 C 1.39339 * 120.04549 * 359.97438 * 6 5 4 11 10 C 1.37881 * 120.02038 * 359.97438 * 10 6 5 12 11 N 1.34780 * 119.99945 * 180.02562 * 2 1 3 13 12 C 1.47076 * 120.87976 * 185.51045 * 12 2 1 14 13 C 1.53698 * 108.27828 * 128.75481 * 13 12 2 15 14 N 1.46897 * 109.25268 * 54.08295 * 14 13 12 16 15 C 1.38178 * 110.99974 * 172.60998 * 15 14 13 17 16 N 1.33230 * 126.71945 * 123.98519 * 16 15 14 18 17 N 1.28925 * 107.49798 * 179.87470 * 17 16 15 19 18 N 1.28710 * 109.22232 * 0.39708 * 18 17 16 20 19 N 1.28925 * 109.20971 * 359.75064 * 19 18 17 21 20 C 1.46899 * 111.27278 * 296.75495 * 15 14 13 22 21 C 1.47078 * 120.88235 * 5.79094 * 12 2 1 23 22 H 1.08004 * 120.00653 * 0.28487 * 4 3 2 24 23 H 1.08002 * 119.98845 * 180.02562 * 5 4 3 25 24 H 0.96698 * 114.00202 * 179.97438 * 8 7 6 26 25 H 0.96698 * 113.99720 * 179.97438 * 9 7 6 27 26 H 1.07993 * 119.99057 * 179.97438 * 10 6 5 28 27 H 1.07996 * 120.00741 * 180.02562 * 11 10 6 29 28 H 1.08999 * 109.63297 * 248.52173 * 13 12 2 30 29 H 1.09001 * 109.63256 * 9.10744 * 13 12 2 31 30 H 1.09005 * 109.64829 * 294.08335 * 14 13 12 32 31 H 1.08993 * 109.44555 * 173.95850 * 14 13 12 33 32 H 1.08997 * 109.49231 * 303.15282 * 21 15 14 34 33 H 1.08996 * 109.50002 * 183.06343 * 21 15 14 35 34 H 1.09000 * 109.62876 * 350.89637 * 22 12 2 36 35 H 1.09006 * 109.63007 * 111.47838 * 22 12 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 1.2152 0.0000 0.0000 3 6 1.9557 1.2825 0.0000 4 6 1.5005 2.3515 0.7726 5 6 2.1909 3.5449 0.7723 6 6 3.3426 3.6839 0.0004 7 8 3.6635 6.1313 0.7865 8 8 5.3016 5.1856 -0.7855 9 6 3.7981 2.6171 -0.7715 10 6 3.1097 1.4224 -0.7718 11 7 1.8891 -1.1672 -0.0005 12 6 3.3546 -1.1928 0.1207 13 6 3.7281 -2.1687 1.2478 14 7 3.1043 -3.4726 0.9861 15 6 3.5473 -4.4231 1.8859 16 7 2.7932 -5.1728 2.6885 17 7 3.5846 -5.9319 3.3665 18 7 4.8017 -5.6839 3.0291 19 7 4.8125 -4.7651 2.1249 20 6 1.6386 -3.3751 1.0026 21 6 1.1790 -2.4489 -0.1285 22 1 0.6104 2.2424 1.3745 23 1 1.8389 4.3723 1.3706 24 1 4.2119 6.9252 0.7223 25 1 5.7149 6.0574 -0.7212 26 1 4.6905 2.7259 -1.3697 27 1 3.4631 0.5955 -1.3698 28 1 3.7940 -1.5283 -0.8187 29 1 3.7195 -0.1947 0.3630 30 1 3.3722 -1.7801 2.2020 31 1 4.8113 -2.2844 1.2834 32 1 1.3118 -2.9696 1.9601 33 1 1.2064 -4.3655 0.8598 34 1 0.1047 -2.2815 -0.0510 35 1 1.4132 -2.9028 -1.0914 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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) 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 REAL300019933833.mol2 36 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 20:31:05 Heat of formation + Delta-G solvation = 153.009127 kcal Electronic energy + Delta-G solvation = -24441.353821 eV Core-core repulsion = 20518.201439 eV Total energy + Delta-G solvation = -3923.152382 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 290.127 amu Computer time = 1.47 seconds Orbital eigenvalues (eV) -43.31559 -42.04146 -40.24052 -39.03987 -36.00037 -33.36887 -33.16877 -32.97636 -32.77379 -32.56616 -31.78780 -30.98301 -28.11357 -25.41570 -24.85118 -24.13068 -22.99690 -22.49986 -21.91250 -20.60883 -18.94985 -17.89027 -17.31100 -16.86823 -16.75819 -16.44186 -16.21458 -16.14268 -15.93126 -15.58241 -15.37765 -15.20293 -14.89801 -14.66779 -14.55694 -14.53862 -14.03334 -13.43826 -12.90911 -12.74686 -12.61790 -12.41547 -12.28881 -11.44830 -11.35905 -11.30631 -11.23545 -11.09811 -10.84610 -10.75065 -10.74823 -10.66281 -10.20155 -9.89033 -9.00378 -6.58539 -2.99262 -1.02045 -0.45604 1.23091 1.55490 1.95767 2.05441 2.09781 2.65384 2.75958 2.94527 3.07720 3.38153 3.40155 3.69475 3.81861 3.97079 4.10437 4.16078 4.23522 4.27357 4.41936 4.46680 4.48650 4.51141 4.64490 4.72626 4.79147 4.83995 4.87240 4.98033 5.08240 5.25189 5.58029 6.02236 6.10923 6.15605 6.40125 6.44395 6.58373 6.78849 8.98061 Molecular weight = 290.13amu Principal moments of inertia in cm(-1) A = 0.022083 B = 0.003871 C = 0.003528 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1267.622336 B = 7231.462038 C = 7934.536300 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.552 6.552 2 C 0.570 3.430 3 C -0.114 4.114 4 C -0.004 4.004 5 C -0.102 4.102 6 C 0.343 3.657 7 O -0.740 6.740 8 O -0.728 6.728 9 C -0.096 4.096 10 C -0.021 4.021 11 N -0.601 5.601 12 C 0.111 3.889 13 C 0.047 3.953 14 N -0.432 5.432 15 C 0.240 3.760 16 N -0.426 5.426 17 N -0.212 5.212 18 N -0.210 5.210 19 N -0.404 5.404 20 C 0.061 3.939 21 C 0.132 3.868 22 H 0.195 0.805 23 H 0.187 0.813 24 H 0.335 0.665 25 H 0.336 0.664 26 H 0.196 0.804 27 H 0.214 0.786 28 H 0.121 0.879 29 H 0.128 0.872 30 H 0.023 0.977 31 H 0.090 0.910 32 H 0.025 0.975 33 H 0.080 0.920 34 H 0.106 0.894 35 H 0.104 0.896 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.960 16.264 -11.339 20.703 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 -0.431 6.431 2 C 0.358 3.642 3 C -0.118 4.118 4 C -0.023 4.023 5 C -0.119 4.119 6 C 0.336 3.664 7 O -0.571 6.571 8 O -0.559 6.559 9 C -0.113 4.113 10 C -0.038 4.038 11 N -0.333 5.333 12 C -0.011 4.011 13 C -0.082 4.082 14 N -0.157 5.157 15 C -0.132 4.132 16 N -0.294 5.294 17 N -0.205 5.205 18 N -0.203 5.203 19 N -0.271 5.271 20 C -0.067 4.067 21 C 0.009 3.991 22 H 0.211 0.789 23 H 0.204 0.796 24 H 0.170 0.830 25 H 0.172 0.828 26 H 0.213 0.787 27 H 0.230 0.770 28 H 0.139 0.861 29 H 0.145 0.855 30 H 0.042 0.958 31 H 0.109 0.891 32 H 0.044 0.956 33 H 0.098 0.902 34 H 0.124 0.876 35 H 0.122 0.878 Dipole moment (debyes) X Y Z Total from point charges -6.870 13.997 -11.076 19.126 hybrid contribution 0.906 2.537 0.755 2.798 sum -5.964 16.534 -10.321 20.383 Atomic orbital electron populations 1.90847 1.14189 1.87080 1.50972 1.18081 0.86551 0.83185 0.76393 1.20402 0.96624 0.94881 0.99853 1.21433 0.98568 0.85423 0.96826 1.21736 0.90780 0.99722 0.99650 1.28935 0.83642 0.51076 1.02764 1.93433 1.52377 1.35681 1.75622 1.93421 1.55582 1.31902 1.75016 1.21848 1.04301 0.85889 0.99280 1.21936 0.90674 0.93800 0.97439 1.48197 1.08568 1.05741 1.70773 1.22604 0.78326 1.00387 0.99757 1.22714 1.00697 0.87009 0.97742 1.58566 1.08242 1.05191 1.43739 1.24476 0.88836 1.01508 0.98349 1.75065 1.30906 1.12429 1.10976 1.77813 0.96916 1.22507 1.23215 1.77873 1.16853 1.13562 1.11983 1.74914 1.20753 1.14664 1.16759 1.22319 0.85194 1.01018 0.98220 1.21789 0.98108 0.80821 0.98343 0.78854 0.79616 0.83036 0.82833 0.78743 0.76985 0.86110 0.85454 0.95825 0.89120 0.95627 0.90204 0.87554 0.87798 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.55 -12.65 16.37 -3.77 -0.06 -12.72 16 2 C 0.57 9.03 7.34 86.86 0.64 9.67 16 3 C -0.11 -1.03 5.15 -20.04 -0.10 -1.14 16 4 C 0.00 -0.04 9.62 22.50 0.22 0.18 16 5 C -0.10 -1.08 9.74 22.45 0.22 -0.86 16 6 C 0.34 5.29 9.79 22.80 0.22 5.52 16 7 O -0.74 -24.29 17.23 -127.47 -2.20 -26.49 16 8 O -0.73 -23.16 17.23 -127.47 -2.20 -25.36 16 9 C -0.10 -0.79 9.74 22.45 0.22 -0.58 16 10 C -0.02 -0.09 7.39 22.50 0.17 0.07 16 11 N -0.60 -10.08 3.00 -820.17 -2.46 -12.54 16 12 C 0.11 1.57 5.02 86.50 0.43 2.00 16 13 C 0.05 1.33 5.56 86.54 0.48 1.81 16 14 N -0.43 -16.05 4.68 -705.90 -3.30 -19.35 16 15 C 0.24 12.27 7.49 260.94 1.95 14.22 16 16 N -0.43 -24.26 11.50 -59.09 -0.68 -24.94 16 17 N -0.21 -12.99 13.45 37.02 0.50 -12.49 16 18 N -0.21 -12.82 13.45 37.02 0.50 -12.33 16 19 N -0.40 -22.87 12.18 -59.09 -0.72 -23.59 16 20 C 0.06 1.95 5.06 86.38 0.44 2.39 16 21 C 0.13 2.75 6.61 86.35 0.57 3.32 16 22 H 0.19 1.05 8.06 -2.91 -0.02 1.03 16 23 H 0.19 2.00 7.75 -2.91 -0.02 1.98 16 24 H 0.33 9.59 8.90 -74.06 -0.66 8.93 16 25 H 0.34 9.38 8.90 -74.06 -0.66 8.72 16 26 H 0.20 1.43 7.75 -2.91 -0.02 1.41 16 27 H 0.21 -0.34 6.48 -2.91 -0.02 -0.35 16 28 H 0.12 1.14 8.05 -2.39 -0.02 1.13 16 29 H 0.13 0.92 4.89 -2.39 -0.01 0.91 16 30 H 0.02 0.73 8.14 -2.38 -0.02 0.72 16 31 H 0.09 2.77 7.85 -2.39 -0.02 2.75 16 32 H 0.03 0.91 8.14 -2.39 -0.02 0.89 16 33 H 0.08 2.82 7.88 -2.39 -0.02 2.80 16 34 H 0.11 2.19 7.04 -2.39 -0.02 2.17 16 35 H 0.10 1.82 8.14 -2.38 -0.02 1.80 16 Total: -1.00 -91.60 305.58 -6.72 -98.32 By element: Atomic # 1 Polarization: 36.42 SS G_CDS: -1.55 Total: 34.87 kcal Atomic # 6 Polarization: 31.16 SS G_CDS: 5.45 Total: 36.62 kcal Atomic # 7 Polarization: -99.07 SS G_CDS: -6.17 Total: -105.24 kcal Atomic # 8 Polarization: -60.11 SS G_CDS: -4.45 Total: -64.57 kcal Total: -91.60 -6.72 -98.32 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. REAL300019933833.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 251.329 kcal (2) G-P(sol) polarization free energy of solvation -91.599 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 159.730 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.720 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.319 kcal (6) G-S(sol) free energy of system = (1) + (5) 153.009 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.47 seconds