Wall clock time and date at job start Mon Jan 13 2020 18:26:47 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 1.21584 * 1 3 3 N 1.34781 * 119.99230 * 2 1 4 4 C 1.39670 * 120.00433 * 355.36370 * 3 2 1 5 5 C 1.38726 * 120.13141 * 34.99387 * 4 3 2 6 6 C 1.38175 * 120.04112 * 179.72231 * 5 4 3 7 7 C 1.38359 * 120.30866 * 0.54961 * 6 5 4 8 8 C 1.38065 * 120.27198 * 359.72657 * 7 6 5 9 9 C 1.39197 * 119.95250 * 359.97438 * 8 7 6 10 10 C 1.48398 * 120.15501 * 179.97438 * 9 8 7 11 11 N 1.32874 * 126.66236 * 179.71404 * 10 9 8 12 12 N 1.28932 * 107.54822 * 179.87127 * 11 10 9 13 13 N 1.28735 * 109.11393 * 0.39629 * 12 11 10 14 14 N 1.28927 * 109.11288 * 359.74760 * 13 12 11 15 15 C 1.47680 * 120.00369 * 180.02562 * 2 1 3 16 16 C 1.39304 * 120.10929 * 179.97438 * 15 2 1 17 17 C 1.39143 * 119.75380 * 180.02562 * 16 15 2 18 Xx 1.57000 * 120.01073 * 180.02562 * 17 16 15 19 18 O 1.41999 * 120.00145 * 359.97438 * 18 17 16 20 19 O 1.42004 * 120.00094 * 179.97438 * 18 17 16 21 20 C 1.39616 * 119.97578 * 0.27285 * 17 16 15 22 21 C 1.37901 * 120.21887 * 359.44330 * 21 17 16 23 22 C 1.38483 * 120.24548 * 0.56246 * 22 21 17 24 23 F 1.35092 * 119.99087 * 179.69882 * 23 22 21 25 24 H 0.97001 * 119.99491 * 175.36693 * 3 2 1 26 25 H 1.08002 * 119.97532 * 359.97438 * 5 4 3 27 26 H 1.07998 * 119.84593 * 180.27902 * 6 5 4 28 27 H 1.08004 * 119.86249 * 179.75028 * 7 6 5 29 28 H 1.07997 * 120.02896 * 180.02562 * 8 7 6 30 29 H 1.07998 * 120.11901 * 359.97438 * 16 15 2 31 30 H 0.96695 * 114.00480 * 180.02562 * 19 18 17 32 31 H 0.96696 * 113.99393 * 359.97438 * 20 18 17 33 32 H 1.07993 * 119.89005 * 179.71058 * 21 17 16 34 33 H 1.07997 * 119.87717 * 180.28131 * 22 21 17 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 1.8896 1.1673 0.0000 4 6 1.1946 2.3749 -0.0978 5 6 -0.0499 2.5125 0.4996 6 6 -0.7333 3.7098 0.4066 7 6 -0.1875 4.7729 -0.2907 8 6 1.0476 4.6483 -0.8950 9 6 1.7485 3.4492 -0.8031 10 6 3.0761 3.3101 -1.4513 11 7 3.8550 2.2336 -1.4415 12 7 4.9163 2.5155 -2.1172 13 7 4.8359 3.7280 -2.5420 14 7 3.7195 4.2397 -2.1495 15 6 1.9543 -1.2789 -0.0006 16 6 3.3474 -1.2815 -0.0011 17 6 4.0357 -2.4907 -0.0022 18 8 6.3234 -1.2754 -0.0017 19 8 6.3079 -3.7349 -0.0027 20 6 3.3297 -3.6952 -0.0085 21 6 1.9507 -3.6915 -0.0021 22 6 1.2564 -2.4933 -0.0011 23 9 -0.0945 -2.4956 -0.0009 24 1 2.8572 1.1687 0.0679 25 1 -0.4830 1.6845 1.0411 26 1 -1.6999 3.8149 0.8766 27 1 -0.7297 5.7042 -0.3623 28 1 1.4701 5.4808 -1.4379 29 1 3.8910 -0.3483 -0.0015 30 1 7.2844 -1.3825 -0.0021 31 1 5.7345 -4.5135 -0.0027 32 1 3.8653 -4.6329 -0.0140 33 1 1.4102 -4.6265 -0.0024 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 REAL300020175944.mol2 34 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 18:26:47 Heat of formation + Delta-G solvation = 119.249963 kcal Electronic energy + Delta-G solvation = -27322.484965 eV Core-core repulsion = 22920.237428 eV Total energy + Delta-G solvation = -4402.247537 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.091 amu Computer time = 2.46 seconds Orbital eigenvalues (eV) -50.35578 -43.48402 -41.99415 -40.42272 -39.26371 -36.08995 -33.67177 -33.46657 -33.34360 -33.08865 -32.99315 -31.62087 -30.79221 -30.02964 -26.08686 -24.66816 -24.47230 -23.57579 -22.51793 -21.78057 -21.57719 -19.64869 -18.64859 -18.51453 -17.76885 -17.38463 -17.20918 -16.59989 -16.34021 -16.29150 -16.12308 -15.66492 -15.58682 -15.44411 -15.10647 -14.96642 -14.80545 -14.77189 -14.27403 -14.14234 -13.80929 -13.18890 -12.89007 -12.55919 -12.44487 -11.71612 -11.57216 -11.42666 -11.41608 -11.24742 -11.00815 -10.93366 -10.88257 -10.84613 -10.59299 -10.24323 -9.51386 -8.98196 -6.83861 -3.05143 -1.14302 -0.77298 0.06962 0.35574 1.18827 1.66524 1.94149 1.99509 2.12045 2.42185 2.66282 2.89137 2.97948 3.11828 3.25140 3.35285 3.72880 3.87718 4.11890 4.15117 4.20910 4.30455 4.36937 4.39546 4.49301 4.55504 4.87071 4.91780 4.99527 5.24451 5.34666 5.43928 5.50795 5.55069 5.73943 5.99539 6.05476 6.13012 6.23612 6.62939 6.69395 8.82685 Molecular weight = 315.09amu Principal moments of inertia in cm(-1) A = 0.011575 B = 0.005746 C = 0.003991 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2418.452696 B = 4872.188081 C = 7014.416986 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.522 6.522 2 C 0.558 3.442 3 N -0.651 5.651 4 C 0.137 3.863 5 C -0.124 4.124 6 C -0.092 4.092 7 C -0.117 4.117 8 C -0.092 4.092 9 C -0.030 4.030 10 C 0.091 3.909 11 N -0.389 5.389 12 N -0.205 5.205 13 N -0.211 5.211 14 N -0.387 5.387 15 C -0.143 4.143 16 C -0.055 4.055 17 C 0.245 3.755 18 O -0.621 6.621 19 O -0.706 6.706 20 C -0.027 4.027 21 C -0.079 4.079 22 C 0.182 3.818 23 F -0.095 7.095 24 H 0.418 0.582 25 H 0.147 0.853 26 H 0.170 0.830 27 H 0.166 0.834 28 H 0.124 0.876 29 H 0.152 0.848 30 H 0.349 0.651 31 H 0.330 0.670 32 H 0.229 0.771 33 H 0.247 0.753 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.218 -14.731 9.026 23.696 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 -0.400 6.400 2 C 0.346 3.654 3 N -0.297 5.297 4 C 0.040 3.960 5 C -0.144 4.144 6 C -0.111 4.111 7 C -0.135 4.135 8 C -0.113 4.113 9 C -0.036 4.036 10 C -0.188 4.188 11 N -0.254 5.254 12 N -0.196 5.196 13 N -0.202 5.202 14 N -0.251 5.251 15 C -0.147 4.147 16 C -0.074 4.074 17 C 0.232 3.768 18 O -0.453 6.453 19 O -0.531 6.531 20 C -0.044 4.044 21 C -0.096 4.096 22 C 0.161 3.839 23 F -0.073 7.073 24 H 0.261 0.739 25 H 0.165 0.835 26 H 0.187 0.813 27 H 0.183 0.817 28 H 0.142 0.858 29 H 0.169 0.831 30 H 0.185 0.815 31 H 0.164 0.836 32 H 0.246 0.754 33 H 0.263 0.737 Dipole moment (debyes) X Y Z Total from point charges -16.253 -14.192 8.493 23.189 hybrid contribution 1.880 0.408 -0.107 1.927 sum -14.373 -13.784 8.385 21.608 Atomic orbital electron populations 1.90812 1.12461 1.87008 1.49712 1.17991 0.87072 0.83367 0.76920 1.43653 1.12331 1.04110 1.69617 1.17854 0.94630 0.84872 0.98632 1.21327 0.93020 0.99936 1.00118 1.21515 1.00735 0.91017 0.97810 1.21434 0.93970 1.00799 0.97330 1.21161 0.95489 0.95259 0.99417 1.17686 0.90499 0.96298 0.99073 1.24444 0.99050 0.90147 1.05142 1.74339 1.01976 1.27261 1.21814 1.77915 1.17756 1.10538 1.13383 1.77912 1.14209 1.04635 1.23463 1.74799 1.03376 1.30151 1.16760 1.19607 0.88703 0.94549 1.11888 1.21265 0.90525 1.00258 0.95350 1.28831 0.43429 0.94238 1.10262 1.93426 1.24666 1.27251 1.99960 1.94117 1.32440 1.26507 1.99987 1.22376 0.91090 0.97856 0.93088 1.21790 0.88947 0.98949 0.99957 1.18175 0.78465 0.92392 0.94889 1.91692 1.26662 1.97027 1.91916 0.73932 0.83529 0.81263 0.81682 0.85826 0.83109 0.81462 0.83561 0.75431 0.73667 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 -17.95 12.76 -3.98 -0.05 -18.00 16 2 C 0.56 18.44 7.61 86.74 0.66 19.10 16 3 N -0.65 -25.10 4.68 -305.68 -1.43 -26.53 16 4 C 0.14 5.42 6.31 38.42 0.24 5.66 16 5 C -0.12 -3.95 8.69 22.37 0.19 -3.76 16 6 C -0.09 -2.32 10.03 22.28 0.22 -2.09 16 7 C -0.12 -3.16 10.03 22.26 0.22 -2.94 16 8 C -0.09 -3.47 9.70 22.46 0.22 -3.25 16 9 C -0.03 -1.36 5.89 -19.93 -0.12 -1.48 16 10 C 0.09 5.11 7.88 137.40 1.08 6.19 16 11 N -0.39 -22.49 9.75 -52.27 -0.51 -23.00 16 12 N -0.20 -12.96 13.45 37.02 0.50 -12.46 16 13 N -0.21 -13.46 13.45 37.02 0.50 -12.97 16 14 N -0.39 -23.38 12.15 -52.27 -0.64 -24.02 16 15 C -0.14 -3.57 5.87 -20.08 -0.12 -3.69 16 16 C -0.06 -1.54 9.24 22.74 0.21 -1.33 16 17 C 0.24 5.63 9.79 22.82 0.22 5.85 16 18 O -0.62 -28.60 17.23 -127.47 -2.20 -30.80 16 19 O -0.71 -25.53 17.83 -127.47 -2.27 -27.80 16 20 C -0.03 -0.22 9.62 22.52 0.22 0.00 16 21 C -0.08 -0.36 10.00 22.25 0.22 -0.14 16 22 C 0.18 2.86 7.29 22.77 0.17 3.02 16 23 F -0.10 -1.79 15.54 44.97 0.70 -1.09 16 24 H 0.42 17.50 4.54 -92.71 -0.42 17.08 16 25 H 0.15 4.41 6.21 -2.91 -0.02 4.40 16 26 H 0.17 2.76 8.06 -2.91 -0.02 2.74 16 27 H 0.17 3.07 8.06 -2.91 -0.02 3.05 16 28 H 0.12 4.79 7.88 -2.91 -0.02 4.76 16 29 H 0.15 5.53 6.11 -2.91 -0.02 5.51 16 30 H 0.35 14.77 9.20 -74.06 -0.68 14.09 16 31 H 0.33 7.30 7.10 -74.06 -0.53 6.78 16 32 H 0.23 -0.18 6.47 -2.91 -0.02 -0.20 16 33 H 0.25 -1.63 8.06 -2.91 -0.02 -1.65 16 Total: -1.00 -95.42 306.48 -3.53 -98.95 By element: Atomic # 1 Polarization: 58.33 SS G_CDS: -1.78 Total: 56.55 kcal Atomic # 6 Polarization: 17.51 SS G_CDS: 3.65 Total: 21.15 kcal Atomic # 7 Polarization: -97.39 SS G_CDS: -1.58 Total: -98.97 kcal Atomic # 8 Polarization: -72.07 SS G_CDS: -4.52 Total: -76.59 kcal Atomic # 9 Polarization: -1.79 SS G_CDS: 0.70 Total: -1.09 kcal Total: -95.42 -3.53 -98.95 kcal The number of atoms in the molecule is 33 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. REAL300020175944.mol2 34 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 218.202 kcal (2) G-P(sol) polarization free energy of solvation -95.420 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 122.781 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.532 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.952 kcal (6) G-S(sol) free energy of system = (1) + (5) 119.250 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.47 seconds