Wall clock time and date at job start Mon Jan 13 2020 21:58:40 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 1.21923 * 1 3 3 O 1.21926 * 119.99543 * 2 1 4 4 C 1.50696 * 120.00135 * 179.97438 * 2 1 3 5 5 C 1.54416 * 129.00934 * 150.00491 * 4 2 1 6 6 C 1.54417 * 78.89445 * 180.64638 * 5 4 2 7 7 C 1.50699 * 129.01606 * 180.64654 * 6 5 4 8 8 O 1.21285 * 119.99886 * 359.97438 * 7 6 5 9 9 N 1.34767 * 119.99937 * 180.02562 * 7 6 5 10 10 C 1.39671 * 119.99934 * 184.54024 * 9 7 6 11 11 C 1.37844 * 119.64898 * 144.79093 * 10 9 7 12 12 C 1.40288 * 119.56829 * 180.02562 * 11 10 9 13 13 C 1.40765 * 120.97182 * 180.02562 * 12 11 10 14 14 C 1.35733 * 119.99649 * 180.02562 * 13 12 11 15 15 C 1.40471 * 120.83934 * 0.02562 * 14 13 12 16 Xx 1.57004 * 119.71539 * 180.02562 * 15 14 13 17 16 O 1.42001 * 119.99849 * 179.97438 * 16 15 14 18 17 O 1.41994 * 119.99950 * 359.97438 * 16 15 14 19 18 C 1.38431 * 120.56481 * 359.97438 * 15 14 13 20 19 C 1.40177 * 119.50227 * 0.02562 * 19 15 14 21 20 C 1.40754 * 120.99054 * 179.72829 * 20 19 15 22 21 C 1.35867 * 119.90139 * 179.75157 * 21 20 19 23 22 C 1.54893 * 84.49159 * 43.15325 * 6 5 4 24 23 C 1.54892 * 129.95471 * 271.17106 * 4 2 1 25 24 H 1.08998 * 114.93796 * 68.15929 * 5 4 2 26 25 H 1.09004 * 114.98506 * 293.13327 * 5 4 2 27 26 H 0.96997 * 120.00303 * 4.54188 * 9 7 6 28 27 H 1.08001 * 120.21984 * 0.02676 * 11 10 9 29 28 H 1.08001 * 120.00769 * 359.97438 * 13 12 11 30 29 H 1.07995 * 119.57730 * 179.97438 * 14 13 12 31 30 H 0.96695 * 114.00053 * 180.02562 * 17 16 15 32 31 H 0.96702 * 113.99777 * 179.97438 * 18 16 15 33 32 H 1.07996 * 120.25239 * 179.97438 * 19 15 14 34 33 H 1.08004 * 120.04920 * 0.02562 * 21 20 19 35 34 H 1.08007 * 119.55704 * 180.25511 * 22 21 20 36 35 H 1.08999 * 114.97672 * 69.39380 * 23 6 5 37 36 H 1.09002 * 114.97644 * 204.56712 * 23 6 5 38 37 H 1.08995 * 116.11934 * 67.76373 * 24 4 2 39 38 H 1.08995 * 113.83509 * 292.59684 * 24 4 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0560 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 3.3587 -1.6274 -0.5991 6 6 2.9577 -3.0020 -0.0210 7 6 3.7283 -4.2971 -0.0316 8 8 4.8244 -4.3462 -0.5485 9 7 3.1990 -5.4007 0.5322 10 6 3.9505 -6.5757 0.6069 11 6 3.8152 -7.4032 1.7010 12 6 4.5713 -8.5827 1.7745 13 6 4.4561 -9.4494 2.8777 14 6 5.1975 -10.5852 2.9287 15 6 6.0856 -10.9126 1.8907 16 8 7.8290 -12.5706 0.9304 17 8 6.7945 -13.0909 3.1003 18 6 6.2217 -10.0812 0.7923 19 6 5.4652 -8.9033 0.7201 20 6 5.5831 -8.0325 -0.3795 21 6 4.8354 -6.8992 -0.4292 22 6 1.5693 -2.6866 -0.6310 23 6 2.4491 -2.1781 1.1881 24 1 4.1991 -1.1461 -0.0990 25 1 3.4110 -1.5841 -1.6870 26 1 2.2962 -5.3792 0.8862 27 1 3.1317 -7.1454 2.4964 28 1 3.7784 -9.2103 3.6840 29 1 5.1041 -11.2450 3.7785 30 1 8.3034 -13.4012 1.0720 31 1 7.3540 -13.8788 3.0635 32 1 6.9063 -10.3377 -0.0027 33 1 6.2637 -8.2671 -1.1846 34 1 4.9273 -6.2371 -1.2775 35 1 1.5325 -2.6955 -1.7203 36 1 0.7315 -3.1981 -0.1573 37 1 1.6662 -2.6579 1.7753 38 1 3.2303 -1.7143 1.7902 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850715.mol2 39 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 21:58:40 Heat of formation + Delta-G solvation = 57.545358 kcal Electronic energy + Delta-G solvation = -26026.235506 eV Core-core repulsion = 21843.331633 eV Total energy + Delta-G solvation = -4182.903874 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.118 amu Computer time = 1.03 seconds Orbital eigenvalues (eV) -43.16661 -42.03098 -40.62233 -39.01723 -37.90147 -35.62708 -34.94112 -33.98262 -33.14699 -32.57887 -31.36159 -30.11881 -27.30392 -26.81430 -26.68386 -24.88576 -24.46909 -23.43774 -22.90495 -20.81040 -19.24943 -18.96090 -18.41100 -17.93149 -17.41025 -16.84678 -16.45496 -16.07705 -15.87637 -15.82133 -15.73211 -15.71294 -15.22056 -15.16453 -15.13917 -15.00767 -14.74837 -14.46837 -14.33523 -13.93777 -13.47829 -13.15884 -12.45787 -12.34838 -12.33059 -12.21777 -11.72896 -11.36330 -11.31465 -11.24652 -11.21290 -11.18280 -11.17805 -10.44606 -10.34505 -10.20822 -9.81493 -9.65263 -9.11353 -6.59195 -2.86417 -1.11632 -0.65650 0.49095 1.05029 1.44772 1.70259 2.62106 2.68961 2.86621 2.95315 3.10244 3.27626 3.32592 3.41166 3.41742 3.43114 3.57121 3.65222 3.91667 4.03350 4.03911 4.21655 4.31752 4.38897 4.46664 4.54154 4.56320 4.58839 4.73174 4.74277 4.84969 4.85691 4.88100 4.93702 4.95343 5.09137 5.15850 5.19863 5.24969 5.62722 6.17930 6.40578 6.58796 6.86471 7.92796 8.31411 Molecular weight = 313.12amu Principal moments of inertia in cm(-1) A = 0.039173 B = 0.002389 C = 0.002302 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 714.611552 B =11717.050675 C =12160.610112 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.725 6.725 2 C 0.523 3.477 3 O -0.732 6.732 4 C -0.217 4.217 5 C -0.085 4.085 6 C -0.140 4.140 7 C 0.595 3.405 8 O -0.536 6.536 9 N -0.650 5.650 10 C 0.168 3.832 11 C -0.112 4.112 12 C -0.034 4.034 13 C -0.010 4.010 14 C -0.120 4.120 15 C 0.320 3.680 16 O -0.754 6.754 17 O -0.735 6.735 18 C -0.076 4.076 19 C -0.034 4.034 20 C -0.073 4.073 21 C -0.111 4.111 22 C -0.071 4.071 23 C -0.064 4.064 24 H 0.067 0.933 25 H 0.069 0.931 26 H 0.436 0.564 27 H 0.189 0.811 28 H 0.225 0.775 29 H 0.182 0.818 30 H 0.331 0.669 31 H 0.333 0.667 32 H 0.177 0.823 33 H 0.160 0.840 34 H 0.138 0.862 35 H 0.074 0.926 36 H 0.106 0.894 37 H 0.110 0.890 38 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.549 -23.608 5.764 24.723 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 -0.642 6.642 2 C 0.362 3.638 3 O -0.650 6.650 4 C -0.219 4.219 5 C -0.122 4.122 6 C -0.143 4.143 7 C 0.382 3.618 8 O -0.412 6.412 9 N -0.296 5.296 10 C 0.073 3.927 11 C -0.132 4.132 12 C -0.034 4.034 13 C -0.027 4.027 14 C -0.138 4.138 15 C 0.314 3.686 16 O -0.586 6.586 17 O -0.566 6.566 18 C -0.093 4.093 19 C -0.035 4.035 20 C -0.091 4.091 21 C -0.131 4.131 22 C -0.108 4.108 23 C -0.101 4.101 24 H 0.086 0.914 25 H 0.088 0.912 26 H 0.276 0.724 27 H 0.206 0.794 28 H 0.242 0.758 29 H 0.199 0.801 30 H 0.166 0.834 31 H 0.168 0.832 32 H 0.195 0.805 33 H 0.178 0.822 34 H 0.156 0.844 35 H 0.092 0.908 36 H 0.124 0.876 37 H 0.129 0.871 38 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges 4.263 -21.901 5.297 22.932 hybrid contribution 1.425 -1.742 -0.296 2.270 sum 5.688 -23.643 5.001 24.827 Atomic orbital electron populations 1.90579 1.19381 1.91227 1.63056 1.17602 0.85299 0.86081 0.74811 1.90596 1.74695 1.36491 1.63239 1.25691 0.98081 0.96754 1.01367 1.23659 0.95999 0.92519 1.00068 1.23646 0.97691 0.92146 1.00845 1.18574 0.84217 0.82739 0.76238 1.90706 1.21416 1.85034 1.44046 1.43224 1.19032 1.07911 1.59419 1.18041 0.93862 0.86623 0.94213 1.21217 1.01870 0.92993 0.97135 1.18294 0.95533 0.95770 0.93851 1.21547 0.96012 0.86713 0.98438 1.21394 0.93903 0.98817 0.99647 1.28645 0.86043 0.54753 0.99121 1.93445 1.69003 1.41832 1.54296 1.93445 1.65833 1.44126 1.53222 1.21836 1.00155 0.89550 0.97786 1.17661 0.97049 0.91184 0.97563 1.21047 0.98927 0.92073 0.97042 1.21226 0.96175 0.96735 0.98952 1.24337 0.93719 0.92529 1.00223 1.23875 0.99719 0.93095 0.93452 0.91423 0.91236 0.72368 0.79431 0.75826 0.80100 0.83402 0.83177 0.80548 0.82214 0.84430 0.90757 0.87579 0.87148 0.90736 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 -0.72 -50.29 18.00 19.05 0.34 -49.95 16 2 C 0.52 33.47 8.17 71.23 0.58 34.05 16 3 O -0.73 -52.31 18.00 19.04 0.34 -51.97 16 4 C -0.22 -9.76 3.58 -62.85 -0.22 -9.98 16 5 C -0.08 -3.22 7.78 30.61 0.24 -2.98 16 6 C -0.14 -3.87 3.36 -63.67 -0.21 -4.09 16 7 C 0.59 13.20 7.77 87.66 0.68 13.88 16 8 O -0.54 -15.13 14.48 -3.04 -0.04 -15.18 16 9 N -0.65 -8.07 5.31 -303.59 -1.61 -9.68 16 10 C 0.17 1.81 6.28 38.24 0.24 2.05 16 11 C -0.11 -0.45 9.69 22.68 0.22 -0.23 16 12 C -0.03 -0.18 5.74 -21.25 -0.12 -0.30 16 13 C -0.01 -0.01 9.73 22.31 0.22 0.21 16 14 C -0.12 -1.02 9.65 22.23 0.21 -0.81 16 15 C 0.32 5.49 9.78 22.86 0.22 5.72 16 16 O -0.75 -26.32 17.19 -127.47 -2.19 -28.51 16 17 O -0.73 -24.44 17.20 -127.47 -2.19 -26.63 16 18 C -0.08 -0.99 9.49 22.79 0.22 -0.78 16 19 C -0.03 -0.32 5.74 -21.28 -0.12 -0.44 16 20 C -0.07 -0.75 9.74 22.33 0.22 -0.53 16 21 C -0.11 -1.53 8.58 22.16 0.19 -1.34 16 22 C -0.07 -2.25 7.95 31.90 0.25 -1.99 16 23 C -0.06 -2.00 7.84 31.09 0.24 -1.76 16 24 H 0.07 2.62 7.94 -2.39 -0.02 2.60 16 25 H 0.07 2.62 7.91 -2.39 -0.02 2.60 16 26 H 0.44 2.64 8.82 -92.71 -0.82 1.82 16 27 H 0.19 -0.67 8.06 -2.91 -0.02 -0.69 16 28 H 0.23 -1.87 8.06 -2.91 -0.02 -1.89 16 29 H 0.18 1.50 7.73 -2.91 -0.02 1.48 16 30 H 0.33 10.13 8.90 -74.06 -0.66 9.47 16 31 H 0.33 9.73 8.90 -74.06 -0.66 9.08 16 32 H 0.18 2.46 7.73 -2.91 -0.02 2.44 16 33 H 0.16 1.13 8.06 -2.91 -0.02 1.11 16 34 H 0.14 2.47 6.18 -2.91 -0.02 2.45 16 35 H 0.07 2.35 7.91 -2.39 -0.02 2.33 16 36 H 0.11 2.76 7.97 -2.39 -0.02 2.74 16 37 H 0.11 2.72 7.97 -2.39 -0.02 2.70 16 38 H 0.07 2.34 7.93 -2.39 -0.02 2.32 16 Total: -1.00 -106.02 341.12 -4.68 -110.70 By element: Atomic # 1 Polarization: 42.93 SS G_CDS: -2.38 Total: 40.55 kcal Atomic # 6 Polarization: 27.61 SS G_CDS: 3.05 Total: 30.67 kcal Atomic # 7 Polarization: -8.07 SS G_CDS: -1.61 Total: -9.68 kcal Atomic # 8 Polarization: -168.50 SS G_CDS: -3.74 Total: -172.24 kcal Total: -106.02 -4.68 -110.70 kcal The number of atoms in the molecule is 38 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. REAL300009850715.mol2 39 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 168.248 kcal (2) G-P(sol) polarization free energy of solvation -106.019 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 62.229 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.683 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -110.703 kcal (6) G-S(sol) free energy of system = (1) + (5) 57.545 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.03 seconds