Wall clock time and date at job start Tue Jan 14 2020 12:25:29 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 1.21279 * 1 3 3 C 1.50706 * 120.00072 * 2 1 4 4 C 1.53002 * 109.46925 * 0.02562 * 3 2 1 5 5 O 1.42666 * 109.49953 * 294.22752 * 4 3 2 6 Xx 1.42027 * 108.83560 * 239.99946 * 5 4 3 7 6 O 1.42004 * 126.48678 * 179.97438 * 6 5 4 8 7 C 1.57022 * 107.03601 * 0.03402 * 6 5 4 9 8 C 1.39042 * 132.98058 * 179.97438 * 8 6 5 10 9 C 1.38111 * 119.71476 * 180.02562 * 9 8 6 11 10 C 1.38357 * 120.05478 * 359.97438 * 10 9 8 12 11 C 1.38413 * 120.37669 * 0.02562 * 11 10 9 13 12 C 1.37930 * 120.07668 * 359.97438 * 12 11 10 14 13 N 1.34777 * 120.00166 * 180.02562 * 2 1 3 15 14 C 1.46496 * 120.00258 * 359.97438 * 14 2 1 16 15 C 1.52993 * 109.47551 * 180.02562 * 15 14 2 17 16 C 1.50696 * 109.47429 * 180.02562 * 16 15 14 18 17 N 1.31704 * 126.17884 * 359.71897 * 17 16 15 19 18 C 1.34342 * 105.81471 * 179.85810 * 18 17 16 20 19 O 1.21902 * 126.56695 * 180.12531 * 19 18 17 21 20 O 1.34146 * 106.87125 * 0.39892 * 19 18 17 22 21 N 1.21340 * 109.54573 * 359.74955 * 21 19 18 23 22 H 1.09000 * 109.47318 * 119.99347 * 3 2 1 24 23 H 1.09000 * 109.47161 * 239.99978 * 3 2 1 25 24 H 1.09003 * 109.49921 * 54.29224 * 4 3 2 26 25 H 0.96699 * 114.00261 * 0.07306 * 7 6 5 27 26 H 1.07994 * 120.14532 * 0.04939 * 9 8 6 28 27 H 1.07999 * 119.97677 * 180.02562 * 10 9 8 29 28 H 1.07995 * 119.81092 * 180.02562 * 11 10 9 30 29 H 1.08003 * 119.96072 * 179.97438 * 12 11 10 31 30 H 0.96999 * 120.00047 * 180.02562 * 14 2 1 32 31 H 1.09000 * 109.47024 * 300.00478 * 15 14 2 33 32 H 1.09004 * 109.46875 * 60.00324 * 15 14 2 34 33 H 1.09000 * 109.47250 * 300.00222 * 16 15 14 35 34 H 1.09004 * 109.46862 * 60.00198 * 16 15 14 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9721 2.4681 0.0006 5 8 0.2427 2.4717 -1.2255 6 8 -0.0692 4.1018 -3.1432 7 6 1.4428 4.5434 -0.9863 8 6 2.0087 5.8065 -1.1191 9 6 2.8452 6.2890 -0.1317 10 6 3.1172 5.5176 0.9842 11 6 2.5554 4.2599 1.1194 12 6 1.7186 3.7676 0.1397 13 7 1.8867 -1.1672 -0.0005 14 6 1.1543 -2.4359 -0.0005 15 6 2.1485 -3.5988 -0.0005 16 6 1.3951 -4.9039 -0.0012 17 7 0.0857 -5.0457 0.0036 18 6 -0.1391 -6.3702 -0.0024 19 8 -1.2259 -6.9224 -0.0029 20 8 1.0614 -6.9689 -0.0016 21 7 1.9350 -6.1267 -0.0008 22 1 2.5929 1.3630 0.8900 23 1 2.5930 1.3629 -0.8900 24 1 0.2801 2.3547 0.8352 25 1 -0.6483 3.4419 -3.5484 26 1 1.7948 6.4077 -1.9903 27 1 3.2867 7.2697 -0.2303 28 1 3.7715 5.8990 1.7541 29 1 2.7727 3.6632 1.9931 30 1 2.8567 -1.1672 -0.0001 31 1 0.5280 -2.4939 0.8897 32 1 0.5274 -2.4935 -0.8904 33 1 2.7752 -3.5410 -0.8905 34 1 2.7751 -3.5410 0.8895 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 REAL300025567067.mol2 35 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 12:25:29 Heat of formation + Delta-G solvation = 34.702709 kcal Electronic energy + Delta-G solvation = -23498.939491 eV Core-core repulsion = 19440.645545 eV Total energy + Delta-G solvation = -4058.293946 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 291.108 amu Computer time = 7.55 seconds Orbital eigenvalues (eV) -44.89891 -41.21827 -40.50861 -38.13934 -37.33565 -36.62409 -35.38053 -32.79099 -32.60924 -32.24788 -31.76789 -30.87916 -29.88579 -26.03359 -24.75351 -23.59521 -23.18159 -22.23318 -21.99903 -21.10268 -18.52572 -18.37450 -17.76149 -17.42535 -17.22137 -16.96376 -16.59407 -16.19168 -15.93924 -15.77246 -15.29348 -15.22583 -15.02390 -14.72640 -14.46420 -14.15087 -13.96419 -13.84873 -13.64305 -13.37936 -13.07308 -12.93623 -12.71416 -12.40694 -11.45357 -11.10683 -11.04387 -10.99261 -10.96942 -10.87737 -10.63979 -10.29045 -10.13075 -9.79637 -8.73310 -6.82243 -2.80380 -0.54389 -0.27374 1.29824 1.67781 2.04510 2.17108 2.43405 2.82957 2.90329 3.08066 3.41097 3.47882 3.69436 3.71974 3.76699 3.86451 3.99716 4.10970 4.15270 4.30760 4.39421 4.42985 4.57787 4.69074 4.76178 4.79512 4.93141 4.95503 5.04850 5.08850 5.33986 5.38985 5.45668 5.60928 5.98624 6.48555 6.60601 7.25973 7.34248 8.15518 Molecular weight = 291.11amu Principal moments of inertia in cm(-1) A = 0.031895 B = 0.002731 C = 0.002600 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 877.661986 B =10250.641309 C =10767.626336 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.590 6.590 2 C 0.503 3.497 3 C -0.143 4.143 4 C 0.109 3.891 5 O -0.459 6.459 6 O -0.789 6.789 7 C 0.260 3.740 8 C -0.120 4.120 9 C -0.045 4.045 10 C -0.067 4.067 11 C -0.059 4.059 12 C -0.075 4.075 13 N -0.711 5.711 14 C 0.147 3.853 15 C -0.011 4.011 16 C 0.189 3.811 17 N -0.650 5.650 18 C 0.452 3.548 19 O -0.631 6.631 20 O -0.080 6.080 21 N -0.488 5.488 22 H 0.161 0.839 23 H 0.112 0.888 24 H 0.104 0.896 25 H 0.323 0.677 26 H 0.177 0.823 27 H 0.217 0.783 28 H 0.214 0.786 29 H 0.210 0.790 30 H 0.422 0.578 31 H 0.049 0.951 32 H 0.036 0.964 33 H 0.114 0.886 34 H 0.123 0.877 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.298 36.479 9.303 43.754 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 -0.469 6.469 2 C 0.291 3.709 3 C -0.183 4.183 4 C 0.045 3.955 5 O -0.406 6.406 6 O -0.618 6.618 7 C 0.252 3.748 8 C -0.137 4.137 9 C -0.062 4.062 10 C -0.084 4.084 11 C -0.076 4.076 12 C -0.075 4.075 13 N -0.366 5.366 14 C 0.022 3.978 15 C -0.050 4.050 16 C -0.087 4.087 17 N -0.426 5.426 18 C 0.199 3.801 19 O -0.527 6.527 20 O -0.122 6.122 21 N -0.243 5.243 22 H 0.178 0.822 23 H 0.131 0.869 24 H 0.120 0.880 25 H 0.155 0.845 26 H 0.194 0.806 27 H 0.233 0.767 28 H 0.231 0.769 29 H 0.227 0.773 30 H 0.261 0.739 31 H 0.067 0.933 32 H 0.054 0.946 33 H 0.132 0.868 34 H 0.141 0.859 Dipole moment (debyes) X Y Z Total from point charges 21.664 36.630 9.415 43.586 hybrid contribution -2.000 -1.961 -1.630 3.240 sum 19.664 34.670 7.785 40.611 Atomic orbital electron populations 1.90763 1.17105 1.88300 1.50746 1.21355 0.87907 0.86808 0.74858 1.22326 0.98839 0.89034 1.08085 1.20510 0.93098 0.89517 0.92406 1.95169 1.58172 1.58312 1.28970 1.93360 1.70344 1.43288 1.54771 1.30133 0.82922 0.92255 0.69497 1.22307 0.96400 0.91008 1.04010 1.22068 0.92916 1.02538 0.88682 1.22356 0.96616 0.91182 0.98261 1.21759 0.91851 0.97505 0.96456 1.22336 0.99466 0.94992 0.90756 1.45766 1.11177 1.04332 1.75275 1.20677 0.93927 0.82192 1.01036 1.19906 0.95476 0.83432 1.06209 1.25813 0.89433 0.96480 0.96974 1.72611 1.15364 1.13443 1.41206 1.23596 0.85746 0.85868 0.84910 1.90750 1.23492 1.72910 1.65574 1.85257 1.16395 1.35483 1.75089 1.75633 1.12611 0.98178 1.37880 0.82165 0.86937 0.87964 0.84490 0.80624 0.76685 0.76916 0.77288 0.73945 0.93271 0.94582 0.86786 0.85928 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 152. 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 -0.59 -26.38 15.44 10.02 0.15 -26.23 16 2 C 0.50 15.40 7.71 87.66 0.68 16.07 16 3 C -0.14 -2.53 5.39 29.85 0.16 -2.36 16 4 C 0.11 2.56 3.12 29.79 0.09 2.66 16 5 O -0.46 -18.65 13.97 -122.15 -1.71 -20.36 16 6 O -0.79 -36.66 18.54 -128.57 -2.38 -39.04 16 7 C 0.26 4.51 10.27 22.77 0.23 4.75 16 8 C -0.12 -0.65 10.09 22.43 0.23 -0.43 16 9 C -0.05 0.29 10.04 22.27 0.22 0.52 16 10 C -0.07 0.62 10.04 22.34 0.22 0.85 16 11 C -0.06 0.19 10.04 22.24 0.22 0.41 16 12 C -0.07 -0.81 5.56 -19.69 -0.11 -0.92 16 13 N -0.71 -18.62 5.56 -463.07 -2.57 -21.19 16 14 C 0.15 5.46 5.17 86.38 0.45 5.91 16 15 C -0.01 -0.39 5.96 29.84 0.18 -0.22 16 16 C 0.19 9.74 7.90 138.20 1.09 10.83 16 17 N -0.65 -40.11 10.87 -431.17 -4.69 -44.80 16 18 C 0.45 30.35 9.62 130.00 1.25 31.60 16 19 O -0.63 -45.80 18.07 18.12 0.33 -45.47 16 20 O -0.08 -4.97 11.35 93.22 1.06 -3.91 16 21 N -0.49 -27.11 12.33 -53.61 -0.66 -27.77 16 22 H 0.16 0.71 8.14 -2.39 -0.02 0.70 16 23 H 0.11 1.78 8.14 -2.39 -0.02 1.76 16 24 H 0.10 2.58 7.93 -2.39 -0.02 2.56 16 25 H 0.32 14.83 9.30 -74.06 -0.69 14.14 16 26 H 0.18 0.94 8.06 -2.91 -0.02 0.92 16 27 H 0.22 -3.19 8.06 -2.91 -0.02 -3.22 16 28 H 0.21 -3.84 8.06 -2.91 -0.02 -3.87 16 29 H 0.21 -2.19 8.06 -2.91 -0.02 -2.22 16 30 H 0.42 6.43 8.47 -92.71 -0.79 5.64 16 31 H 0.05 2.10 8.14 -2.39 -0.02 2.08 16 32 H 0.04 1.63 8.14 -2.38 -0.02 1.61 16 33 H 0.11 3.26 8.14 -2.39 -0.02 3.24 16 34 H 0.12 3.29 8.14 -2.38 -0.02 3.27 16 Total: -1.00 -125.21 313.82 -7.26 -132.47 By element: Atomic # 1 Polarization: 28.33 SS G_CDS: -1.70 Total: 26.62 kcal Atomic # 6 Polarization: 64.75 SS G_CDS: 4.92 Total: 69.67 kcal Atomic # 7 Polarization: -85.83 SS G_CDS: -7.92 Total: -93.75 kcal Atomic # 8 Polarization: -132.46 SS G_CDS: -2.55 Total: -135.01 kcal Total: -125.21 -7.26 -132.47 kcal The number of atoms in the molecule is 34 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. REAL300025567067.mol2 35 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 167.171 kcal (2) G-P(sol) polarization free energy of solvation -125.212 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 41.959 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.256 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -132.468 kcal (6) G-S(sol) free energy of system = (1) + (5) 34.703 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.55 seconds