Wall clock time and date at job start Mon Jan 13 2020 21:15:34 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 1.21580 * 1 3 3 N 1.34773 * 120.00180 * 2 1 4 4 C 1.39183 * 119.99955 * 5.67636 * 3 2 1 5 5 C 1.35154 * 120.01247 * 25.08520 * 4 3 2 6 6 C 1.40122 * 122.28528 * 180.02562 * 5 4 3 7 7 C 1.34672 * 122.50533 * 0.02562 * 6 5 4 8 8 C 1.47648 * 120.34790 * 359.97438 * 7 6 5 9 9 C 1.48116 * 117.50586 * 0.02562 * 8 7 6 10 10 N 1.32238 * 116.67631 * 179.97438 * 9 8 7 11 Xx 1.67117 * 100.50117 * 359.97438 * 10 9 8 12 11 N 1.32734 * 125.96666 * 179.97438 * 8 7 6 13 12 N 1.34779 * 119.99940 * 179.97438 * 2 1 3 14 13 C 1.46506 * 119.99578 * 0.02562 * 13 2 1 15 14 C 1.50694 * 112.85223 * 50.33364 * 14 13 2 16 15 N 1.32100 * 126.53774 * 134.34834 * 15 14 13 17 16 N 1.28950 * 107.64509 * 179.87147 * 16 15 14 18 17 N 1.28789 * 108.88954 * 0.39938 * 17 16 15 19 18 N 1.28946 * 108.88938 * 359.75007 * 18 17 16 20 19 C 1.53777 * 113.61435 * 279.13088 * 14 13 2 21 20 C 1.54046 * 86.98748 * 270.84032 * 20 14 13 22 21 C 1.53780 * 87.08051 * 334.57123 * 21 20 14 23 22 H 0.97004 * 120.00126 * 185.67432 * 3 2 1 24 23 H 1.08002 * 118.85857 * 0.02562 * 5 4 3 25 24 H 1.08005 * 118.75127 * 179.97438 * 6 5 4 26 25 H 1.07997 * 119.83203 * 180.02562 * 7 6 5 27 26 H 0.96996 * 120.00152 * 180.02562 * 13 2 1 28 27 H 1.09000 * 113.61338 * 25.43925 * 20 14 13 29 28 H 1.08998 * 113.61290 * 156.33892 * 20 14 13 30 29 H 1.09001 * 113.61938 * 220.02075 * 21 20 14 31 30 H 1.09004 * 113.68735 * 89.12597 * 21 20 14 32 31 H 1.08998 * 113.61214 * 270.88016 * 22 21 20 33 32 H 1.08991 * 113.69341 * 139.98997 * 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 1.2158 0.0000 0.0000 3 7 1.8897 1.1671 0.0000 4 6 1.1989 2.3696 0.1192 5 6 -0.0098 2.3978 0.7233 6 6 -0.7463 3.5809 0.8687 7 6 -0.3027 4.7697 0.4173 8 6 1.0049 4.8693 -0.2610 9 6 1.7902 3.6234 -0.4191 10 7 2.9584 3.7313 -1.0293 11 7 1.5481 5.9782 -0.7479 12 7 1.8897 -1.1672 0.0005 13 6 1.1570 -2.4359 0.0005 14 6 0.0972 -2.4997 -1.0688 15 7 -0.1325 -3.5093 -1.8893 16 7 -1.1196 -3.1779 -2.6500 17 7 -1.5076 -1.9907 -2.3361 18 7 -0.7756 -1.5544 -1.3684 19 6 0.6548 -2.8573 1.3916 20 6 2.0054 -3.5759 1.5720 21 6 2.0689 -3.6737 0.0387 22 1 2.8562 1.1692 -0.0831 23 1 -0.4223 1.4765 1.1073 24 1 -1.7068 3.5378 1.3608 25 1 -0.9062 5.6550 0.5530 26 1 2.8596 -1.1673 0.0009 27 1 0.5089 -2.0207 2.0749 28 1 -0.1991 -3.5340 1.3610 29 1 1.9227 -4.5428 2.0682 30 1 2.7833 -2.9447 2.0018 31 1 1.6009 -4.5733 -0.3611 32 1 3.0633 -3.4963 -0.3707 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 REAL300020050938.mol2 33 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 21:15:34 Heat of formation + Delta-G solvation = 252.932488 kcal Electronic energy + Delta-G solvation = -23721.706972 eV Core-core repulsion = 20066.603612 eV Total energy + Delta-G solvation = -3655.103359 eV No. of doubly occupied orbitals = 53 Molecular weight (most abundant/longest-lived isotopes) = 283.110 amu Computer time = 2.59 seconds Orbital eigenvalues (eV) -43.22760 -41.82896 -40.20919 -38.96840 -36.07599 -35.18978 -34.29074 -32.76761 -32.55680 -31.58481 -29.45727 -26.74354 -26.66645 -26.09695 -23.64148 -22.66691 -22.04323 -22.00904 -21.17726 -20.09105 -19.43879 -18.09648 -17.17839 -16.96386 -16.56153 -16.43436 -15.90707 -15.69779 -15.38562 -15.13516 -14.78609 -14.70244 -14.14495 -14.01396 -13.39159 -13.30320 -13.21213 -12.92368 -12.54176 -12.34812 -11.97453 -11.77604 -11.74393 -11.44713 -11.08870 -10.98167 -10.82310 -10.44192 -10.31988 -9.98107 -9.69160 -9.19969 -8.79752 -2.80883 -1.28873 0.55847 0.98217 1.27867 2.08766 2.29678 2.42022 2.53388 2.69495 3.06471 3.37396 3.53903 3.56752 3.70248 3.79428 3.99813 4.16460 4.22800 4.41160 4.57708 4.77538 4.85410 4.91034 5.00777 5.05643 5.13640 5.14729 5.24113 5.30041 5.36396 5.44472 5.47919 5.76074 5.81762 5.84031 5.88535 6.12437 6.53351 6.90488 7.58553 9.24952 Molecular weight = 283.11amu Principal moments of inertia in cm(-1) A = 0.022382 B = 0.005468 C = 0.005015 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1250.684035 B = 5119.428200 C = 5582.342933 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.520 6.520 2 C 0.681 3.319 3 N -0.658 5.658 4 C 0.224 3.776 5 C -0.155 4.155 6 C 0.020 3.980 7 C -0.122 4.122 8 C 0.200 3.800 9 C 0.151 3.849 10 N -0.461 5.461 11 N -0.304 5.304 12 N -0.701 5.701 13 C 0.262 3.738 14 C 0.052 3.948 15 N -0.401 5.401 16 N -0.235 5.235 17 N -0.244 5.244 18 N -0.337 5.337 19 C -0.129 4.129 20 C -0.108 4.108 21 C -0.120 4.120 22 H 0.416 0.584 23 H 0.159 0.841 24 H 0.197 0.803 25 H 0.205 0.795 26 H 0.414 0.586 27 H 0.075 0.925 28 H 0.061 0.939 29 H 0.090 0.910 30 H 0.111 0.889 31 H 0.084 0.916 32 H 0.093 0.907 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.316 8.508 15.650 18.900 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 -0.389 6.389 2 C 0.380 3.620 3 N -0.304 5.304 4 C 0.118 3.882 5 C -0.182 4.182 6 C -0.004 4.004 7 C -0.149 4.149 8 C -0.026 4.026 9 C -0.082 4.082 10 N -0.220 5.220 11 N -0.063 5.063 12 N -0.358 5.358 13 C 0.171 3.829 14 C -0.232 4.232 15 N -0.266 5.266 16 N -0.226 5.226 17 N -0.237 5.237 18 N -0.201 5.201 19 C -0.169 4.169 20 C -0.146 4.146 21 C -0.159 4.159 22 H 0.253 0.747 23 H 0.176 0.824 24 H 0.214 0.786 25 H 0.222 0.778 26 H 0.252 0.748 27 H 0.094 0.906 28 H 0.080 0.920 29 H 0.109 0.891 30 H 0.129 0.871 31 H 0.102 0.898 32 H 0.111 0.889 Dipole moment (debyes) X Y Z Total from point charges 6.466 9.757 13.543 17.900 hybrid contribution 0.738 -0.426 -0.090 0.857 sum 7.204 9.331 13.453 17.887 Atomic orbital electron populations 1.91157 1.11252 1.84703 1.51816 1.16103 0.85918 0.80583 0.79373 1.42397 1.10986 1.02319 1.74664 1.17803 0.94774 0.80684 0.94966 1.21239 0.94163 1.01766 1.01078 1.21356 0.99575 0.88928 0.90523 1.22232 0.83918 1.02179 1.06525 1.27490 0.92109 0.92853 0.90139 1.24606 0.93283 0.89244 1.01087 1.87804 1.06555 1.27949 0.99664 1.87936 1.10135 0.96999 1.11226 1.44439 1.09609 1.02442 1.79291 1.19082 0.89214 0.83728 0.90852 1.26139 1.02994 0.90860 1.03182 1.74467 1.14542 1.29378 1.08245 1.77866 1.10514 1.10419 1.23824 1.77990 1.25453 1.07031 1.13213 1.75148 1.06367 1.28089 1.10485 1.23242 0.98809 1.00292 0.94520 1.22868 0.95704 1.01807 0.94178 1.23152 0.99065 0.95305 0.98331 0.74666 0.82417 0.78596 0.77830 0.74825 0.90622 0.92011 0.89110 0.87058 0.89789 0.88883 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 72. 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 -0.52 -22.60 9.95 -3.97 -0.04 -22.64 16 2 C 0.68 23.67 8.03 179.05 1.44 25.10 16 3 N -0.66 -18.37 5.36 -312.15 -1.67 -20.04 16 4 C 0.22 6.10 6.64 40.07 0.27 6.37 16 5 C -0.15 -3.63 8.58 22.02 0.19 -3.44 16 6 C 0.02 0.28 9.83 21.91 0.22 0.49 16 7 C -0.12 -1.72 10.27 23.94 0.25 -1.48 16 8 C 0.20 4.83 7.36 44.12 0.32 5.16 16 9 C 0.15 4.34 7.33 44.51 0.33 4.67 16 10 N -0.46 -15.61 18.95 -42.74 -0.81 -16.42 16 11 N -0.30 -8.54 19.05 -43.27 -0.82 -9.36 16 12 N -0.70 -21.77 5.21 -439.02 -2.29 -24.06 16 13 C 0.26 9.86 1.11 3.38 0.00 9.86 16 14 C 0.05 2.79 7.02 138.58 0.97 3.77 16 15 N -0.40 -23.87 11.68 -51.30 -0.60 -24.47 16 16 N -0.23 -15.32 13.47 37.02 0.50 -14.82 16 17 N -0.24 -16.08 13.47 37.02 0.50 -15.58 16 18 N -0.34 -20.43 8.85 -51.30 -0.45 -20.89 16 19 C -0.13 -4.12 7.43 31.21 0.23 -3.88 16 20 C -0.11 -2.36 8.00 31.21 0.25 -2.11 16 21 C -0.12 -3.53 7.22 31.12 0.22 -3.30 16 22 H 0.42 9.67 8.77 -92.70 -0.81 8.86 16 23 H 0.16 4.41 5.60 -2.91 -0.02 4.39 16 24 H 0.20 1.12 8.06 -2.91 -0.02 1.10 16 25 H 0.21 1.22 8.06 -2.91 -0.02 1.20 16 26 H 0.41 9.11 8.65 -92.71 -0.80 8.31 16 27 H 0.08 2.29 8.14 -2.39 -0.02 2.27 16 28 H 0.06 2.28 8.09 -2.39 -0.02 2.26 16 29 H 0.09 1.68 8.14 -2.39 -0.02 1.66 16 30 H 0.11 1.74 8.14 -2.39 -0.02 1.72 16 31 H 0.08 2.92 7.62 -2.39 -0.02 2.90 16 32 H 0.09 2.23 8.12 -2.39 -0.02 2.21 16 Total: -1.00 -87.41 282.21 -2.80 -90.21 By element: Atomic # 1 Polarization: 38.67 SS G_CDS: -1.79 Total: 36.88 kcal Atomic # 6 Polarization: 36.51 SS G_CDS: 4.69 Total: 41.20 kcal Atomic # 7 Polarization: -140.00 SS G_CDS: -5.65 Total: -145.65 kcal Atomic # 8 Polarization: -22.60 SS G_CDS: -0.04 Total: -22.64 kcal Total: -87.41 -2.80 -90.21 kcal The number of atoms in the molecule is 32 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. REAL300020050938.mol2 33 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 343.139 kcal (2) G-P(sol) polarization free energy of solvation -87.409 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 255.730 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.798 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -90.206 kcal (6) G-S(sol) free energy of system = (1) + (5) 252.932 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.59 seconds