Wall clock time and date at job start Mon Jan 13 2020 18:54:34 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 1.21583 * 1 3 3 N 1.34770 * 120.00131 * 2 1 4 4 C 1.39957 * 119.99978 * 355.36893 * 3 2 1 5 5 C 1.38904 * 120.00583 * 214.82901 * 4 3 2 6 6 C 1.38025 * 119.99692 * 179.80962 * 5 4 3 7 7 C 1.38867 * 120.00386 * 0.45138 * 6 5 4 8 8 N 1.40246 * 119.99572 * 179.76538 * 7 6 5 9 9 N 1.40026 * 126.25822 * 179.70603 * 8 7 6 10 10 N 1.23645 * 109.31540 * 179.79281 * 9 8 7 11 11 N 1.40025 * 109.31822 * 0.46693 * 10 9 8 12 12 C 1.35048 * 126.26046 * 0.02562 * 8 7 6 13 13 O 1.21815 * 126.79860 * 359.97438 * 12 8 7 14 14 C 1.38865 * 120.00653 * 359.77725 * 7 6 5 15 15 C 1.38019 * 120.00737 * 0.02562 * 14 7 6 16 16 C 1.47686 * 119.99638 * 179.97438 * 2 1 3 17 17 C 1.39306 * 120.10523 * 180.02562 * 16 2 1 18 18 C 1.39152 * 119.75276 * 179.97438 * 17 16 2 19 Xx 1.56994 * 120.00871 * 180.02562 * 18 17 16 20 19 O 1.41997 * 120.00331 * 359.97438 * 19 18 17 21 20 O 1.42010 * 119.99729 * 179.72255 * 19 18 17 22 21 C 1.39614 * 119.97317 * 0.27073 * 18 17 16 23 22 C 1.37907 * 120.21968 * 359.47008 * 22 18 17 24 23 C 1.38476 * 120.24239 * 0.51260 * 23 22 18 25 24 F 1.35102 * 119.98552 * 179.74504 * 24 23 22 26 25 H 0.97000 * 120.00067 * 175.37605 * 3 2 1 27 26 H 1.08003 * 120.00212 * 0.02562 * 5 4 3 28 27 H 1.07998 * 120.00098 * 180.23178 * 6 5 4 29 28 H 1.08000 * 119.99376 * 179.97438 * 14 7 6 30 29 H 1.08005 * 120.00655 * 179.97438 * 15 14 7 31 30 H 1.07996 * 120.12104 * 359.97438 * 17 16 2 32 31 H 0.96704 * 114.00315 * 180.02562 * 20 19 18 33 32 H 0.96692 * 113.99953 * 179.97438 * 21 19 18 34 33 H 1.07994 * 119.88947 * 179.70045 * 22 18 17 35 34 H 1.08002 * 119.87521 * 180.23410 * 23 22 18 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 1.1934 2.3772 -0.0979 5 6 1.7495 3.4446 -0.7913 6 6 1.0609 4.6366 -0.8911 7 6 -0.1837 4.7720 -0.2902 8 7 -0.8811 5.9849 -0.3875 9 7 -2.1398 6.2626 0.1595 10 7 -2.4558 7.4268 -0.1119 11 7 -1.4386 8.0179 -0.8712 12 6 -0.4641 7.0966 -1.0309 13 8 0.5838 7.2402 -1.6352 14 6 -0.7378 3.7066 0.4071 15 6 -0.0513 2.5131 0.5036 16 6 1.9542 -1.2790 0.0006 17 6 3.3472 -1.2817 0.0011 18 6 4.0355 -2.4911 0.0022 19 8 6.3233 -1.2759 0.0029 20 8 6.3075 -3.7354 0.0105 21 6 3.3294 -3.6955 -0.0030 22 6 1.9503 -3.6916 0.0018 23 6 1.2562 -2.4933 0.0012 24 9 -0.0948 -2.4956 0.0007 25 1 2.8573 1.1685 0.0677 26 1 2.7192 3.3406 -1.2554 27 1 1.4916 5.4653 -1.4334 28 1 -1.7056 3.8122 0.8747 29 1 -0.4821 1.6846 1.0464 30 1 3.8910 -0.3486 0.0007 31 1 7.2844 -1.3831 0.0033 32 1 7.2698 -3.6405 0.0103 33 1 3.8649 -4.6333 -0.0070 34 1 1.4097 -4.6266 0.0016 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300019772825.mol2 35 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 18:54:34 Heat of formation + Delta-G solvation = 96.804102 kcal Electronic energy + Delta-G solvation = -28264.096521 eV Core-core repulsion = 23542.193466 eV Total energy + Delta-G solvation = -4721.903055 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 331.090 amu Computer time = 1.85 seconds Orbital eigenvalues (eV) -50.39208 -42.72917 -42.06490 -40.52775 -39.47012 -38.20379 -36.46777 -34.41056 -33.22844 -33.19058 -32.63045 -32.10688 -31.72568 -31.48520 -29.55565 -26.13283 -24.75750 -24.64304 -23.69609 -22.53359 -22.19100 -21.54280 -19.78720 -19.09637 -18.74370 -18.51321 -17.69042 -17.32549 -17.25847 -16.59739 -16.38739 -16.31942 -16.05873 -15.66843 -15.53460 -15.31521 -15.22166 -15.13233 -14.78034 -14.76736 -14.35639 -14.20042 -14.05892 -13.98503 -13.88583 -13.20845 -13.12356 -12.67265 -12.21038 -11.48277 -11.46065 -11.38348 -11.28883 -11.08187 -10.91682 -10.65743 -10.49447 -10.22204 -10.06915 -9.50636 -8.77428 -6.58480 -3.13204 -1.19627 -0.85265 -0.04365 0.28986 1.05182 1.24980 1.46943 1.59335 1.87274 2.26297 2.35552 2.54669 2.78936 2.80772 3.01540 3.20698 3.59305 3.66802 3.89688 3.93743 4.02852 4.12043 4.20743 4.23695 4.29808 4.44643 4.53728 4.69737 4.75581 4.83887 5.04258 5.13716 5.24523 5.29268 5.61292 5.62760 5.98575 6.07051 6.37186 6.55723 6.70837 7.33230 7.85124 Molecular weight = 331.09amu Principal moments of inertia in cm(-1) A = 0.020264 B = 0.002639 C = 0.002366 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1381.412386 B =10606.397090 C =11832.573236 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.521 6.521 2 C 0.564 3.436 3 N -0.643 5.643 4 C 0.117 3.883 5 C -0.093 4.093 6 C -0.148 4.148 7 C 0.145 3.855 8 N -0.453 5.453 9 N -0.084 5.084 10 N -0.055 5.055 11 N -0.544 5.544 12 C 0.541 3.459 13 O -0.633 6.633 14 C -0.126 4.126 15 C -0.087 4.087 16 C -0.130 4.130 17 C -0.040 4.040 18 C 0.305 3.695 19 O -0.720 6.720 20 O -0.711 6.711 21 C -0.027 4.027 22 C -0.076 4.076 23 C 0.182 3.818 24 F -0.097 7.097 25 H 0.428 0.572 26 H 0.167 0.833 27 H 0.130 0.870 28 H 0.135 0.865 29 H 0.154 0.846 30 H 0.190 0.810 31 H 0.340 0.660 32 H 0.341 0.659 33 H 0.209 0.791 34 H 0.237 0.763 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.967 -31.828 4.189 33.077 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 -0.397 6.397 2 C 0.351 3.649 3 N -0.291 5.291 4 C 0.022 3.978 5 C -0.113 4.113 6 C -0.170 4.170 7 C 0.050 3.950 8 N -0.276 5.276 9 N -0.080 5.080 10 N -0.053 5.053 11 N -0.434 5.434 12 C 0.235 3.765 13 O -0.515 6.515 14 C -0.147 4.147 15 C -0.107 4.107 16 C -0.135 4.135 17 C -0.058 4.058 18 C 0.296 3.704 19 O -0.551 6.551 20 O -0.542 6.542 21 C -0.044 4.044 22 C -0.094 4.094 23 C 0.161 3.839 24 F -0.075 7.075 25 H 0.268 0.732 26 H 0.185 0.815 27 H 0.148 0.852 28 H 0.153 0.847 29 H 0.172 0.828 30 H 0.207 0.793 31 H 0.176 0.824 32 H 0.176 0.824 33 H 0.226 0.774 34 H 0.253 0.747 Dipole moment (debyes) X Y Z Total from point charges 5.114 -31.104 4.130 31.791 hybrid contribution 3.405 0.495 -0.354 3.459 sum 8.519 -30.609 3.775 31.996 Atomic orbital electron populations 1.90941 1.13584 1.86645 1.48515 1.17867 0.86891 0.83253 0.76862 1.43067 1.11523 1.02847 1.71618 1.17481 0.94133 0.86086 1.00066 1.20884 1.01543 0.90509 0.98399 1.21209 0.93643 1.00111 1.02001 1.18255 0.92622 0.84380 0.99767 1.50047 1.16377 1.13223 1.47930 1.79413 0.96301 1.13073 1.19247 1.78906 1.19524 1.00859 1.06003 1.80358 1.04922 1.22157 1.35918 1.20541 0.89592 0.82541 0.83823 1.90632 1.26080 1.82789 1.51977 1.20824 1.01478 0.91509 1.00890 1.21106 0.94335 0.96521 0.98747 1.19425 0.88475 0.93795 1.11757 1.21376 0.89304 1.00371 0.94788 1.28217 0.36201 0.94407 1.11546 1.93396 1.23960 1.37791 1.99987 1.93388 1.24010 1.36853 1.99986 1.21948 0.90487 0.99095 0.92886 1.21569 0.87884 0.99447 1.00452 1.18251 0.78526 0.92845 0.94240 1.91731 1.26928 1.97048 1.91746 0.73169 0.81532 0.85221 0.84683 0.82803 0.79296 0.82431 0.82356 0.77394 0.74654 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -12.78 12.76 -3.98 -0.05 -12.83 16 2 C 0.56 9.53 7.61 86.74 0.66 10.19 16 3 N -0.64 -10.66 5.28 -306.12 -1.62 -12.27 16 4 C 0.12 3.01 6.30 38.16 0.24 3.25 16 5 C -0.09 -2.65 9.96 22.38 0.22 -2.43 16 6 C -0.15 -6.00 9.39 22.37 0.21 -5.79 16 7 C 0.15 6.58 6.69 38.10 0.25 6.84 16 8 N -0.45 -24.72 3.80 -316.14 -1.20 -25.92 16 9 N -0.08 -4.47 12.85 37.02 0.48 -4.00 16 10 N -0.05 -3.12 13.66 37.02 0.51 -2.61 16 11 N -0.54 -34.03 12.93 -184.04 -2.38 -36.40 16 12 C 0.54 33.46 9.05 178.88 1.62 35.08 16 13 O -0.63 -40.49 15.32 -4.72 -0.07 -40.56 16 14 C -0.13 -4.70 9.66 22.37 0.22 -4.48 16 15 C -0.09 -2.61 8.69 22.38 0.19 -2.42 16 16 C -0.13 -1.15 5.87 -20.08 -0.12 -1.27 16 17 C -0.04 -0.31 9.24 22.75 0.21 -0.10 16 18 C 0.30 2.91 9.79 22.82 0.22 3.14 16 19 O -0.72 -19.48 17.23 -127.47 -2.20 -21.68 16 20 O -0.71 -17.78 17.23 -127.47 -2.20 -19.98 16 21 C -0.03 -0.03 9.74 22.52 0.22 0.19 16 22 C -0.08 0.21 10.00 22.25 0.22 0.43 16 23 C 0.18 1.01 7.29 22.77 0.17 1.17 16 24 F -0.10 -1.11 15.54 44.97 0.70 -0.42 16 25 H 0.43 4.12 6.86 -92.71 -0.64 3.48 16 26 H 0.17 3.42 8.06 -2.91 -0.02 3.40 16 27 H 0.13 6.12 5.52 -2.91 -0.02 6.10 16 28 H 0.14 5.01 7.70 -2.91 -0.02 4.99 16 29 H 0.15 4.25 6.22 -2.91 -0.02 4.23 16 30 H 0.19 1.32 6.11 -2.91 -0.02 1.31 16 31 H 0.34 7.91 8.90 -74.05 -0.66 7.25 16 32 H 0.34 7.34 8.90 -74.06 -0.66 6.68 16 33 H 0.21 -0.30 7.76 -2.91 -0.02 -0.32 16 34 H 0.24 -2.62 8.06 -2.91 -0.02 -2.65 16 Total: -1.00 -92.81 319.98 -5.59 -98.40 By element: Atomic # 1 Polarization: 36.56 SS G_CDS: -2.10 Total: 34.47 kcal Atomic # 6 Polarization: 39.26 SS G_CDS: 4.54 Total: 43.80 kcal Atomic # 7 Polarization: -76.99 SS G_CDS: -4.22 Total: -81.21 kcal Atomic # 8 Polarization: -90.53 SS G_CDS: -4.52 Total: -95.04 kcal Atomic # 9 Polarization: -1.11 SS G_CDS: 0.70 Total: -0.42 kcal Total: -92.81 -5.59 -98.40 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. REAL300019772825.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 195.209 kcal (2) G-P(sol) polarization free energy of solvation -92.812 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 102.396 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.592 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.404 kcal (6) G-S(sol) free energy of system = (1) + (5) 96.804 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.85 seconds