Wall clock time and date at job start Tue Jan 14 2020 11:01:56 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 1.21921 * 1 3 3 O 1.21927 * 120.00369 * 2 1 4 4 C 1.50700 * 119.99647 * 179.97438 * 2 1 3 5 5 C 1.52998 * 109.47500 * 0.02562 * 4 2 1 6 6 C 1.52991 * 109.47511 * 179.97438 * 5 4 2 7 7 C 1.53006 * 109.47326 * 179.97438 * 6 5 4 8 8 C 1.53001 * 109.47390 * 180.02562 * 7 6 5 9 9 N 1.46499 * 109.47154 * 180.02562 * 8 7 6 10 10 C 1.34775 * 119.99934 * 179.97438 * 9 8 7 11 11 O 1.21582 * 119.99786 * 0.02562 * 10 9 8 12 12 N 1.34769 * 119.99995 * 179.97438 * 10 9 8 13 13 C 1.39186 * 120.00048 * 185.67844 * 12 10 9 14 14 C 1.35159 * 120.00780 * 25.09454 * 13 12 10 15 15 C 1.40131 * 122.28249 * 180.02562 * 14 13 12 16 16 C 1.34671 * 122.50348 * 359.97438 * 15 14 13 17 17 C 1.47643 * 120.35127 * 0.02562 * 16 15 14 18 18 C 1.48119 * 117.50484 * 359.72655 * 17 16 15 19 19 N 1.32245 * 116.67309 * 179.68236 * 18 17 16 20 Xx 1.67117 * 100.50324 * 0.45181 * 19 18 17 21 20 N 1.32734 * 125.96775 * 179.97438 * 17 16 15 22 21 H 1.09001 * 109.47145 * 240.00024 * 4 2 1 23 22 H 1.09001 * 109.46905 * 120.00619 * 4 2 1 24 23 H 1.09004 * 109.46962 * 59.99238 * 5 4 2 25 24 H 1.09003 * 109.46851 * 300.00429 * 5 4 2 26 25 H 1.08999 * 109.47609 * 60.00144 * 6 5 4 27 26 H 1.08997 * 109.47433 * 299.99632 * 6 5 4 28 27 H 1.08999 * 109.46641 * 59.99573 * 7 6 5 29 28 H 1.08996 * 109.46887 * 299.99733 * 7 6 5 30 29 H 1.09001 * 109.47122 * 59.99536 * 8 7 6 31 30 H 1.09009 * 109.46743 * 299.99867 * 8 7 6 32 31 H 0.96996 * 119.99533 * 0.02562 * 9 8 7 33 32 H 0.97002 * 120.00215 * 5.68438 * 12 10 9 34 33 H 1.08001 * 118.86453 * 359.97305 * 14 13 12 35 34 H 1.07998 * 118.74507 * 179.97438 * 15 14 13 36 35 H 1.07991 * 119.82657 * 179.97438 * 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9726 -1.3051 0.0006 5 6 0.9784 -2.4681 0.0005 6 6 1.7433 -3.7930 0.0004 7 6 0.7490 -4.9560 0.0009 8 6 1.5139 -6.2811 0.0015 9 7 0.5618 -7.3945 0.0014 10 6 1.0110 -8.6652 0.0013 11 8 2.2063 -8.8874 0.0018 12 7 0.1351 -9.6895 0.0017 13 6 0.5946 -10.9979 0.1209 14 6 1.7779 -11.2465 0.7248 15 6 2.2860 -12.5443 0.8702 16 6 1.6320 -13.6321 0.4200 17 6 0.3281 -13.4912 -0.2581 18 6 -0.2190 -12.1233 -0.4111 19 7 -1.3846 -12.0155 -1.0265 20 7 -0.4091 -14.4823 -0.7439 21 1 2.5993 -1.3625 0.8906 22 1 2.5994 -1.3632 -0.8893 23 1 0.3520 -2.4104 -0.8898 24 1 0.3514 -2.4100 0.8902 25 1 2.3699 -3.8510 0.8904 26 1 2.3699 -3.8508 -0.8895 27 1 0.1220 -4.8982 -0.8888 28 1 0.1227 -4.8981 0.8911 29 1 2.1406 -6.3384 0.8915 30 1 2.1405 -6.3392 -0.8885 31 1 -0.3918 -7.2171 0.0006 32 1 -0.8154 -9.5149 -0.0811 33 1 2.3523 -10.4160 1.1079 34 1 3.2382 -12.6772 1.3621 35 1 2.0640 -14.6126 0.5549 RHF calculation, no. of doubly occupied orbitals= 53 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 REAL300013458587.mol2 36 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 11:01:56 Heat of formation + Delta-G solvation = -6.490543 kcal Electronic energy + Delta-G solvation = -21168.242287 eV Core-core repulsion = 17510.907182 eV Total energy + Delta-G solvation = -3657.335105 eV No. of doubly occupied orbitals = 53 Molecular weight (most abundant/longest-lived isotopes) = 275.128 amu Computer time = 3.16 seconds Orbital eigenvalues (eV) -41.91391 -39.76960 -39.65089 -37.48916 -36.25614 -35.52799 -35.06557 -34.79699 -33.02265 -31.73398 -29.54253 -27.42514 -26.45042 -23.92904 -22.76821 -22.11143 -22.08376 -21.13417 -19.97045 -19.44656 -18.28642 -17.29694 -16.90951 -16.59987 -16.53162 -16.36177 -16.03773 -15.86083 -15.74357 -15.36840 -14.89189 -14.86972 -14.44247 -14.03082 -13.71018 -13.34888 -13.18225 -12.95759 -12.90695 -12.56331 -12.03263 -11.92374 -11.90241 -11.80701 -11.37691 -11.36625 -11.05399 -10.38850 -10.30676 -10.17925 -9.55534 -9.22674 -8.87027 -2.81338 -1.31246 0.51097 0.96633 1.26287 1.84730 2.46110 2.61859 2.99291 3.02615 3.34003 3.55122 3.78543 4.06014 4.09045 4.16613 4.21132 4.28715 4.37395 4.55341 4.62240 4.75656 4.77906 4.79118 4.81981 4.99206 5.04381 5.06104 5.14711 5.21904 5.26579 5.32645 5.37412 5.47730 5.47878 5.59265 5.70202 5.84371 6.70628 7.23929 7.99241 8.30087 Molecular weight = 275.13amu Principal moments of inertia in cm(-1) A = 0.054589 B = 0.002436 C = 0.002348 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 512.801538 B =11491.611782 C =11922.693722 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.733 6.733 2 C 0.457 3.543 3 O -0.755 6.755 4 C -0.168 4.168 5 C -0.087 4.087 6 C -0.105 4.105 7 C -0.122 4.122 8 C 0.144 3.856 9 N -0.724 5.724 10 C 0.705 3.295 11 O -0.587 6.587 12 N -0.660 5.660 13 C 0.216 3.784 14 C -0.146 4.146 15 C 0.018 3.982 16 C -0.119 4.119 17 C 0.198 3.802 18 C 0.151 3.849 19 N -0.461 5.461 20 N -0.307 5.307 21 H 0.077 0.923 22 H 0.076 0.924 23 H 0.043 0.957 24 H 0.046 0.954 25 H 0.075 0.925 26 H 0.071 0.929 27 H 0.072 0.928 28 H 0.077 0.923 29 H 0.075 0.925 30 H 0.067 0.933 31 H 0.413 0.587 32 H 0.420 0.580 33 H 0.168 0.832 34 H 0.202 0.798 35 H 0.201 0.799 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.434 -36.286 4.877 37.014 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 -0.651 6.651 2 C 0.298 3.702 3 O -0.675 6.675 4 C -0.207 4.207 5 C -0.124 4.124 6 C -0.143 4.143 7 C -0.160 4.160 8 C 0.020 3.980 9 N -0.378 5.378 10 C 0.406 3.594 11 O -0.465 6.465 12 N -0.305 5.305 13 C 0.111 3.889 14 C -0.173 4.173 15 C -0.006 4.006 16 C -0.145 4.145 17 C -0.029 4.029 18 C -0.083 4.083 19 N -0.219 5.219 20 N -0.065 5.065 21 H 0.096 0.904 22 H 0.094 0.906 23 H 0.062 0.938 24 H 0.065 0.935 25 H 0.094 0.906 26 H 0.090 0.910 27 H 0.091 0.909 28 H 0.096 0.904 29 H 0.093 0.907 30 H 0.085 0.915 31 H 0.250 0.750 32 H 0.258 0.742 33 H 0.185 0.815 34 H 0.218 0.782 35 H 0.218 0.782 Dipole moment (debyes) X Y Z Total from point charges 4.022 -37.017 3.568 37.406 hybrid contribution -0.696 0.859 -0.071 1.108 sum 3.327 -36.158 3.497 36.478 Atomic orbital electron populations 1.90539 1.20015 1.91806 1.62774 1.19660 0.86499 0.89205 0.74867 1.90563 1.74624 1.38257 1.64039 1.22224 0.99769 0.96174 1.02536 1.21137 0.96959 0.93235 1.01116 1.21449 0.97891 0.91791 1.03216 1.21698 0.98548 0.92148 1.03605 1.21286 0.90921 0.82966 1.02824 1.45110 1.11679 1.03264 1.77784 1.15816 0.84675 0.80956 0.77959 1.90894 1.14546 1.83663 1.57416 1.42358 1.11343 1.02581 1.74192 1.17714 0.95175 0.79802 0.96185 1.21303 0.95613 1.00395 0.99989 1.21398 0.99662 0.89049 0.90454 1.22266 0.83258 1.03150 1.05844 1.27617 0.93123 0.92132 0.90028 1.24690 0.94871 0.87738 1.00983 1.87885 1.05583 1.28577 0.99837 1.87995 1.12487 0.93582 1.12476 0.90405 0.90593 0.93792 0.93537 0.90629 0.91000 0.90931 0.90448 0.90671 0.91494 0.75029 0.74204 0.81482 0.78162 0.78188 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 65. 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 -0.73 -53.43 16.88 19.05 0.32 -53.11 16 2 C 0.46 30.99 8.06 71.24 0.57 31.56 16 3 O -0.75 -57.01 18.00 19.03 0.34 -56.67 16 4 C -0.17 -8.16 5.78 29.85 0.17 -7.99 16 5 C -0.09 -3.39 4.50 30.59 0.14 -3.26 16 6 C -0.11 -2.69 5.21 30.59 0.16 -2.53 16 7 C -0.12 -2.29 5.33 30.60 0.16 -2.13 16 8 C 0.14 2.33 5.67 86.38 0.49 2.82 16 9 N -0.72 -9.97 5.56 -478.54 -2.66 -12.63 16 10 C 0.71 11.74 8.33 179.06 1.49 13.23 16 11 O -0.59 -12.64 13.49 -3.97 -0.05 -12.69 16 12 N -0.66 -9.18 5.36 -312.15 -1.67 -10.85 16 13 C 0.22 3.08 6.64 40.07 0.27 3.35 16 14 C -0.15 -1.38 8.58 22.02 0.19 -1.19 16 15 C 0.02 0.03 9.83 21.91 0.22 0.25 16 16 C -0.12 -0.49 10.27 23.94 0.25 -0.24 16 17 C 0.20 2.97 7.36 44.12 0.32 3.29 16 18 C 0.15 2.78 7.33 44.51 0.33 3.10 16 19 N -0.46 -11.47 18.95 -42.73 -0.81 -12.28 16 20 N -0.31 -6.34 19.05 -43.27 -0.82 -7.16 16 21 H 0.08 3.46 8.14 -2.39 -0.02 3.44 16 22 H 0.08 3.40 8.14 -2.39 -0.02 3.38 16 23 H 0.04 1.83 8.10 -2.38 -0.02 1.81 16 24 H 0.05 1.92 8.10 -2.39 -0.02 1.90 16 25 H 0.08 1.75 8.14 -2.39 -0.02 1.73 16 26 H 0.07 1.71 8.14 -2.39 -0.02 1.70 16 27 H 0.07 1.36 8.14 -2.39 -0.02 1.34 16 28 H 0.08 1.39 8.14 -2.39 -0.02 1.37 16 29 H 0.07 1.23 8.14 -2.39 -0.02 1.21 16 30 H 0.07 1.19 8.14 -2.38 -0.02 1.17 16 31 H 0.41 3.82 8.49 -92.71 -0.79 3.03 16 32 H 0.42 4.76 8.77 -92.71 -0.81 3.95 16 33 H 0.17 1.92 5.60 -2.91 -0.02 1.90 16 34 H 0.20 -1.33 8.06 -2.91 -0.02 -1.35 16 35 H 0.20 -0.55 8.06 -2.92 -0.02 -0.57 16 Total: -1.00 -96.65 310.51 -2.46 -99.11 By element: Atomic # 1 Polarization: 27.86 SS G_CDS: -1.86 Total: 26.00 kcal Atomic # 6 Polarization: 35.53 SS G_CDS: 4.76 Total: 40.28 kcal Atomic # 7 Polarization: -36.96 SS G_CDS: -5.97 Total: -42.93 kcal Atomic # 8 Polarization: -123.08 SS G_CDS: 0.61 Total: -122.47 kcal Total: -96.65 -2.46 -99.11 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. REAL300013458587.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 92.620 kcal (2) G-P(sol) polarization free energy of solvation -96.651 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -4.030 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.460 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.111 kcal (6) G-S(sol) free energy of system = (1) + (5) -6.491 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.16 seconds