Wall clock time and date at job start Mon Jan 13 2020 20:31:27 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 1.21571 * 1 3 3 C 1.47719 * 119.99902 * 2 1 4 4 C 1.39285 * 120.10575 * 233.47563 * 3 2 1 5 5 C 1.39150 * 119.75663 * 180.02562 * 4 3 2 6 Xx 1.57001 * 120.01259 * 179.97438 * 5 4 3 7 6 O 1.41995 * 120.00237 * 0.02562 * 6 5 4 8 7 O 1.42001 * 119.99570 * 179.97438 * 6 5 4 9 8 C 1.39617 * 119.96971 * 0.25673 * 5 4 3 10 9 C 1.37899 * 120.21779 * 359.47864 * 9 5 4 11 10 C 1.38484 * 120.24131 * 0.52413 * 10 9 5 12 11 F 1.35103 * 119.98491 * 179.71549 * 11 10 9 13 12 N 1.34776 * 119.99977 * 180.02562 * 2 1 3 14 13 C 1.47073 * 120.88259 * 185.59448 * 13 2 1 15 14 C 1.53697 * 108.28166 * 128.74873 * 14 13 2 16 15 N 1.46905 * 109.25109 * 54.08137 * 15 14 13 17 16 C 1.38179 * 110.99592 * 172.60949 * 16 15 14 18 17 N 1.33226 * 126.71622 * 123.98619 * 17 16 15 19 18 N 1.28926 * 107.50156 * 179.87064 * 18 17 16 20 19 N 1.28716 * 109.21451 * 0.40401 * 19 18 17 21 20 N 1.28925 * 109.21491 * 359.74434 * 20 19 18 22 21 C 1.46893 * 111.26839 * 296.75598 * 16 15 14 23 22 C 1.47079 * 120.88028 * 5.86790 * 13 2 1 24 23 H 1.08002 * 120.12281 * 359.97438 * 4 3 2 25 24 H 0.96701 * 114.00127 * 180.02562 * 7 6 5 26 25 H 0.96699 * 114.00473 * 0.02562 * 8 6 5 27 26 H 1.07999 * 119.88842 * 179.74941 * 9 5 4 28 27 H 1.07997 * 119.87705 * 180.25798 * 10 9 5 29 28 H 1.08995 * 109.63320 * 248.52244 * 14 13 2 30 29 H 1.09007 * 109.62994 * 9.09968 * 14 13 2 31 30 H 1.09001 * 109.64758 * 294.08674 * 15 14 13 32 31 H 1.08996 * 109.44604 * 173.96247 * 15 14 13 33 32 H 1.08996 * 109.50167 * 303.14597 * 22 16 15 34 33 H 1.09004 * 109.49011 * 183.06639 * 22 16 15 35 34 H 1.09003 * 109.62856 * 350.89906 * 23 13 2 36 35 H 1.08998 * 109.62739 * 111.48240 * 23 13 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 1.2157 0.0000 0.0000 3 6 1.9543 1.2793 0.0000 4 6 2.9247 1.5258 -0.9683 5 6 3.6164 2.7332 -0.9612 6 8 4.9965 2.0419 -3.0416 7 8 5.4171 4.2495 -2.0421 8 6 3.3400 3.6895 0.0177 9 6 2.3752 3.4465 0.9726 10 6 1.6814 2.2480 0.9739 11 9 0.7413 2.0130 1.9153 12 7 1.8896 -1.1672 -0.0005 13 6 3.3549 -1.1929 0.1225 14 6 3.7271 -2.1695 1.2495 15 7 3.1034 -3.4733 0.9861 16 6 3.5454 -4.4243 1.8859 17 7 2.7903 -5.1745 2.6871 18 7 3.5808 -5.9341 3.3656 19 7 4.7983 -5.6859 3.0299 20 7 4.8103 -4.7664 2.1262 21 6 1.6378 -3.3756 1.0009 22 6 1.1796 -2.4487 -0.1301 23 1 3.1400 0.7822 -1.7214 24 1 5.6852 2.3064 -3.6669 25 1 5.1544 4.8489 -1.3303 26 1 3.8805 4.6245 0.0244 27 1 2.1629 4.1919 1.7247 28 1 3.7955 -1.5277 -0.8166 29 1 3.7196 -0.1949 0.3659 30 1 3.3699 -1.7816 2.2034 31 1 4.8102 -2.2852 1.2864 32 1 1.3097 -2.9709 1.9583 33 1 1.2058 -4.3660 0.8571 34 1 0.1052 -2.2814 -0.0538 35 1 1.4150 -2.9019 -1.0931 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019933834.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 20:31:27 Heat of formation + Delta-G solvation = 110.459488 kcal Electronic energy + Delta-G solvation = -27263.531708 eV Core-core repulsion = 22869.080259 eV Total energy + Delta-G solvation = -4394.451448 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.117 amu Computer time = 0.94 seconds Orbital eigenvalues (eV) -50.43033 -43.35106 -41.92374 -40.17941 -39.13757 -36.04514 -33.70770 -33.32152 -33.12356 -32.99279 -32.10409 -31.60830 -31.07479 -28.24492 -25.80043 -25.14332 -23.96780 -23.18159 -22.52907 -21.93090 -20.52174 -19.17381 -18.80391 -18.16415 -17.62574 -17.35184 -16.87920 -16.74944 -16.42126 -16.17152 -16.02795 -15.71172 -15.52512 -15.35136 -15.29192 -14.96915 -14.80694 -14.57415 -14.32922 -14.05708 -13.52909 -13.10340 -12.90307 -12.72817 -12.50650 -12.36164 -11.69016 -11.53808 -11.40630 -11.39471 -11.15011 -10.86412 -10.78020 -10.71031 -10.56762 -10.21500 -10.01396 -9.04962 -6.80188 -3.03754 -0.97270 -0.71535 1.08449 1.43041 1.74913 1.95375 2.06837 2.46123 2.56388 2.69990 2.89215 3.16071 3.21663 3.57555 3.69734 3.75644 3.90429 4.01939 4.16338 4.19397 4.23318 4.34249 4.36752 4.38178 4.54454 4.56112 4.69945 4.73980 4.87948 4.91308 4.99446 5.14652 5.55218 5.94641 5.96211 6.10359 6.15939 6.40141 6.61616 6.61902 8.94703 Molecular weight = 308.12amu Principal moments of inertia in cm(-1) A = 0.015871 B = 0.004216 C = 0.003790 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1763.789630 B = 6639.864397 C = 7385.412318 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.545 6.545 2 C 0.567 3.433 3 C -0.133 4.133 4 C -0.048 4.048 5 C 0.251 3.749 6 O -0.617 6.617 7 O -0.703 6.703 8 C -0.040 4.040 9 C -0.080 4.080 10 C 0.156 3.844 11 F -0.114 7.114 12 N -0.600 5.600 13 C 0.119 3.881 14 C 0.053 3.947 15 N -0.435 5.435 16 C 0.239 3.761 17 N -0.423 5.423 18 N -0.209 5.209 19 N -0.208 5.208 20 N -0.404 5.404 21 C 0.064 3.936 22 C 0.129 3.871 23 H 0.179 0.821 24 H 0.354 0.646 25 H 0.331 0.669 26 H 0.221 0.779 27 H 0.232 0.768 28 H 0.105 0.895 29 H 0.117 0.883 30 H 0.029 0.971 31 H 0.091 0.909 32 H 0.028 0.972 33 H 0.084 0.916 34 H 0.108 0.892 35 H 0.101 0.899 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.402 25.104 -5.432 26.471 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 -0.423 6.423 2 C 0.355 3.645 3 C -0.138 4.138 4 C -0.066 4.066 5 C 0.238 3.762 6 O -0.450 6.450 7 O -0.527 6.527 8 C -0.057 4.057 9 C -0.098 4.098 10 C 0.136 3.864 11 F -0.092 7.092 12 N -0.332 5.332 13 C -0.003 4.003 14 C -0.076 4.076 15 N -0.160 5.160 16 C -0.132 4.132 17 N -0.291 5.291 18 N -0.202 5.202 19 N -0.201 5.201 20 N -0.270 5.270 21 C -0.065 4.065 22 C 0.007 3.993 23 H 0.196 0.804 24 H 0.191 0.809 25 H 0.165 0.835 26 H 0.238 0.762 27 H 0.248 0.752 28 H 0.123 0.877 29 H 0.135 0.865 30 H 0.047 0.953 31 H 0.109 0.891 32 H 0.047 0.953 33 H 0.103 0.897 34 H 0.127 0.873 35 H 0.119 0.881 Dipole moment (debyes) X Y Z Total from point charges -6.871 23.504 -5.239 25.041 hybrid contribution 0.433 0.451 -0.255 0.675 sum -6.438 23.954 -5.494 25.405 Atomic orbital electron populations 1.90859 1.13820 1.86883 1.50740 1.17959 0.86611 0.83261 0.76716 1.19508 0.99414 0.96705 0.98134 1.21129 0.90423 0.96774 0.98284 1.28788 0.77091 0.95058 0.75244 1.93349 1.61482 1.38547 1.51612 1.94063 1.66303 1.40625 1.51717 1.22226 0.95275 1.01094 0.87104 1.21634 0.92814 0.96074 0.99287 1.18270 0.88059 0.93973 0.86130 1.91660 1.61551 1.94543 1.61410 1.48233 1.08520 1.05880 1.70522 1.22253 0.78260 1.00222 0.99562 1.22630 1.00697 0.86956 0.97298 1.58522 1.08311 1.05140 1.44028 1.24417 0.88922 1.01495 0.98403 1.75067 1.30831 1.12313 1.10872 1.77809 0.96898 1.22394 1.23096 1.77871 1.16821 1.13474 1.11960 1.74929 1.20717 1.14650 1.16734 1.22296 0.85172 1.01010 0.98028 1.21847 0.98177 0.80711 0.98611 0.80408 0.80938 0.83479 0.76246 0.75151 0.87687 0.86504 0.95307 0.89064 0.95317 0.89734 0.87340 0.88061 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.54 -16.00 16.29 -3.94 -0.06 -16.06 16 2 C 0.57 12.95 6.90 86.75 0.60 13.55 16 3 C -0.13 -1.97 4.62 -20.08 -0.09 -2.07 16 4 C -0.05 -0.62 7.51 22.74 0.17 -0.45 16 5 C 0.25 2.92 9.79 22.82 0.22 3.14 16 6 O -0.62 -18.34 17.23 -127.47 -2.20 -20.53 16 7 O -0.70 -19.19 17.83 -127.47 -2.27 -21.47 16 8 C -0.04 -0.06 9.62 22.52 0.22 0.16 16 9 C -0.08 -0.03 10.00 22.25 0.22 0.19 16 10 C 0.16 1.62 7.28 22.77 0.17 1.79 16 11 F -0.11 -1.83 16.63 44.97 0.75 -1.08 16 12 N -0.60 -14.15 3.00 -820.60 -2.46 -16.61 16 13 C 0.12 2.61 5.68 86.50 0.49 3.10 16 14 C 0.05 1.74 5.56 86.54 0.48 2.22 16 15 N -0.43 -17.84 4.68 -705.89 -3.30 -21.14 16 16 C 0.24 12.85 7.49 260.94 1.95 14.80 16 17 N -0.42 -24.83 11.50 -59.09 -0.68 -25.51 16 18 N -0.21 -13.11 13.45 37.02 0.50 -12.62 16 19 N -0.21 -13.05 13.45 37.02 0.50 -12.55 16 20 N -0.40 -23.72 12.18 -59.09 -0.72 -24.44 16 21 C 0.06 2.26 5.06 86.39 0.44 2.70 16 22 C 0.13 3.35 6.61 86.35 0.57 3.92 16 23 H 0.18 2.60 7.42 -2.91 -0.02 2.58 16 24 H 0.35 9.60 9.20 -74.06 -0.68 8.92 16 25 H 0.33 5.00 7.10 -74.06 -0.53 4.47 16 26 H 0.22 -1.27 6.47 -2.91 -0.02 -1.29 16 27 H 0.23 -1.89 8.06 -2.91 -0.02 -1.91 16 28 H 0.11 2.10 8.14 -2.39 -0.02 2.08 16 29 H 0.12 1.83 5.53 -2.38 -0.01 1.81 16 30 H 0.03 1.00 8.14 -2.39 -0.02 0.98 16 31 H 0.09 3.20 7.85 -2.39 -0.02 3.18 16 32 H 0.03 1.11 8.14 -2.39 -0.02 1.09 16 33 H 0.08 3.22 7.88 -2.38 -0.02 3.20 16 34 H 0.11 2.74 7.04 -2.39 -0.02 2.72 16 35 H 0.10 2.34 8.14 -2.39 -0.02 2.32 16 Total: -1.00 -92.87 311.49 -5.94 -98.81 By element: Atomic # 1 Polarization: 31.56 SS G_CDS: -1.42 Total: 30.15 kcal Atomic # 6 Polarization: 37.62 SS G_CDS: 5.44 Total: 43.06 kcal Atomic # 7 Polarization: -106.70 SS G_CDS: -6.17 Total: -112.87 kcal Atomic # 8 Polarization: -53.53 SS G_CDS: -4.53 Total: -58.06 kcal Atomic # 9 Polarization: -1.83 SS G_CDS: 0.75 Total: -1.08 kcal Total: -92.87 -5.94 -98.81 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. REAL300019933834.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 209.270 kcal (2) G-P(sol) polarization free energy of solvation -92.874 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 116.396 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.937 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.811 kcal (6) G-S(sol) free energy of system = (1) + (5) 110.459 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.95 seconds