Wall clock time and date at job start Mon Jan 13 2020 20:51:32 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 1.21577 * 1 3 3 N 1.34774 * 120.00506 * 2 1 4 4 C 1.39850 * 119.99953 * 354.70582 * 3 2 1 5 5 C 1.38920 * 120.04026 * 146.76390 * 4 3 2 6 6 C 1.38175 * 120.06482 * 180.02562 * 5 4 3 7 7 C 1.38138 * 120.14199 * 359.97438 * 6 5 4 8 8 C 1.38929 * 120.07654 * 0.02562 * 7 6 5 9 9 N 1.40138 * 120.03121 * 180.02562 * 8 7 6 10 10 N 1.40016 * 126.25691 * 180.02562 * 9 8 7 11 11 N 1.23648 * 109.32093 * 179.97438 * 10 9 8 12 12 N 1.40023 * 109.31344 * 359.97438 * 11 10 9 13 13 C 1.35055 * 126.26061 * 359.71004 * 9 8 7 14 14 O 1.21806 * 126.79886 * 0.02562 * 13 9 8 15 15 C 1.38709 * 119.93235 * 359.72000 * 8 7 6 16 16 C 1.47687 * 119.99691 * 179.97438 * 2 1 3 17 17 C 1.39301 * 120.10940 * 180.02562 * 16 2 1 18 18 C 1.39143 * 119.75672 * 179.97438 * 17 16 2 19 Xx 1.57003 * 120.01437 * 179.97438 * 18 17 16 20 19 O 1.41998 * 120.00042 * 0.02562 * 19 18 17 21 20 O 1.41997 * 119.99754 * 179.72052 * 19 18 17 22 21 C 1.39622 * 119.97532 * 0.25150 * 18 17 16 23 22 C 1.37907 * 120.21479 * 359.50813 * 22 18 17 24 23 C 1.38483 * 120.24310 * 0.47537 * 23 22 18 25 24 F 1.35097 * 119.98234 * 179.76490 * 24 23 22 26 25 H 0.97001 * 120.00567 * 174.71634 * 3 2 1 27 26 H 1.08004 * 119.96754 * 0.03492 * 5 4 3 28 27 H 1.07999 * 119.92946 * 179.97438 * 6 5 4 29 28 H 1.08001 * 119.96522 * 179.97438 * 7 6 5 30 29 H 1.07999 * 120.06686 * 180.28008 * 15 8 7 31 30 H 1.08004 * 120.12289 * 359.97438 * 17 16 2 32 31 H 0.96700 * 113.99905 * 179.97438 * 20 19 18 33 32 H 0.96706 * 113.99998 * 180.02562 * 21 19 18 34 33 H 1.07992 * 119.89452 * 179.72891 * 22 18 17 35 34 H 1.07991 * 119.87576 * 180.23771 * 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 1.1951 2.3757 -0.1118 5 6 1.6662 3.5111 0.5354 6 6 0.9800 4.7054 0.4258 7 6 -0.1758 4.7746 -0.3276 8 6 -0.6523 3.6428 -0.9772 9 7 -1.8247 3.7142 -1.7417 10 7 -2.4189 2.6606 -2.4468 11 7 -3.4402 3.0704 -3.0108 12 7 -3.6113 4.4310 -2.7277 13 6 -2.5911 4.8105 -1.9282 14 8 -2.3990 5.9219 -1.4682 15 6 0.0370 2.4436 -0.8736 16 6 1.9541 -1.2790 0.0006 17 6 3.3471 -1.2818 0.0011 18 6 4.0354 -2.4911 0.0022 19 8 6.3233 -1.2761 0.0017 20 8 6.3073 -3.7355 0.0093 21 6 3.3292 -3.6956 -0.0026 22 6 1.9502 -3.6916 0.0019 23 6 1.2561 -2.4933 0.0012 24 9 -0.0949 -2.4956 0.0007 25 1 2.8567 1.1689 0.0774 26 1 2.5699 3.4603 1.1247 27 1 1.3480 5.5866 0.9301 28 1 -0.7102 5.7095 -0.4110 29 1 -0.3290 1.5635 -1.3815 30 1 3.8910 -0.3487 0.0007 31 1 7.2843 -1.3834 0.0021 32 1 7.2697 -3.6407 0.0091 33 1 3.8647 -4.6334 -0.0062 34 1 1.4096 -4.6265 0.0020 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 REAL300019966993.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 20:51:32 Heat of formation + Delta-G solvation = 95.664539 kcal Electronic energy + Delta-G solvation = -28737.241437 eV Core-core repulsion = 24015.288966 eV Total energy + Delta-G solvation = -4721.952470 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 = 2.30 seconds Orbital eigenvalues (eV) -50.41416 -42.75780 -42.07748 -40.51914 -39.46392 -38.22564 -36.44101 -34.61509 -33.53063 -33.22592 -32.63493 -31.75064 -31.57682 -30.91538 -30.11292 -26.19681 -24.96936 -24.49144 -23.61625 -22.84700 -22.04751 -21.44006 -19.96100 -19.19564 -18.55347 -18.00780 -17.43772 -17.28111 -17.23270 -16.87160 -16.60582 -16.33502 -16.23661 -16.03323 -15.61622 -15.35826 -15.20057 -15.12488 -14.79314 -14.64299 -14.45791 -14.22950 -14.06823 -13.90292 -13.40643 -13.24567 -12.93782 -12.75553 -12.26501 -11.59406 -11.42511 -11.38051 -11.28675 -11.19574 -11.07813 -10.67143 -10.53599 -10.21131 -9.67849 -9.41188 -8.99102 -6.57313 -3.15252 -1.20606 -0.85546 0.04050 0.22040 1.10316 1.24315 1.42923 1.59110 1.86510 2.25687 2.35434 2.55108 2.80185 2.82329 3.00739 3.18795 3.58352 3.71611 3.95302 4.01816 4.10045 4.15174 4.17221 4.24011 4.28711 4.45330 4.51412 4.60705 4.79092 4.82286 5.11161 5.18442 5.23839 5.42927 5.58381 5.67258 6.00082 6.06996 6.38684 6.57260 6.72227 7.31532 7.83236 Molecular weight = 331.09amu Principal moments of inertia in cm(-1) A = 0.016839 B = 0.003174 C = 0.002789 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1662.413207 B = 8818.949039 C =10038.376577 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 -0.644 5.644 4 C 0.163 3.837 5 C -0.141 4.141 6 C -0.061 4.061 7 C -0.181 4.181 8 C 0.166 3.834 9 N -0.453 5.453 10 N -0.085 5.085 11 N -0.055 5.055 12 N -0.543 5.543 13 C 0.542 3.458 14 O -0.631 6.631 15 C -0.153 4.153 16 C -0.132 4.132 17 C -0.037 4.037 18 C 0.305 3.695 19 O -0.716 6.716 20 O -0.709 6.709 21 C -0.025 4.025 22 C -0.077 4.077 23 C 0.176 3.824 24 F -0.101 7.101 25 H 0.432 0.568 26 H 0.181 0.819 27 H 0.171 0.829 28 H 0.123 0.877 29 H 0.125 0.875 30 H 0.194 0.806 31 H 0.341 0.659 32 H 0.341 0.659 33 H 0.211 0.789 34 H 0.236 0.764 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.795 -19.708 9.608 28.878 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 0.345 3.655 3 N -0.292 5.292 4 C 0.068 3.932 5 C -0.162 4.162 6 C -0.080 4.080 7 C -0.203 4.203 8 C 0.070 3.930 9 N -0.276 5.276 10 N -0.082 5.082 11 N -0.053 5.053 12 N -0.433 5.433 13 C 0.236 3.764 14 O -0.513 6.513 15 C -0.176 4.176 16 C -0.136 4.136 17 C -0.055 4.055 18 C 0.297 3.703 19 O -0.547 6.547 20 O -0.540 6.540 21 C -0.042 4.042 22 C -0.094 4.094 23 C 0.156 3.844 24 F -0.079 7.079 25 H 0.274 0.726 26 H 0.198 0.802 27 H 0.188 0.812 28 H 0.141 0.859 29 H 0.143 0.857 30 H 0.211 0.789 31 H 0.177 0.823 32 H 0.177 0.823 33 H 0.228 0.772 34 H 0.252 0.748 Dipole moment (debyes) X Y Z Total from point charges 15.667 -19.712 9.116 26.779 hybrid contribution 2.619 1.011 0.196 2.814 sum 18.286 -18.701 9.312 27.763 Atomic orbital electron populations 1.91035 1.14163 1.86766 1.47772 1.18025 0.86869 0.83714 0.76865 1.43065 1.11560 1.02815 1.71730 1.17296 0.92930 0.86513 0.96412 1.21257 1.03281 0.90478 1.01194 1.21153 0.91754 0.99356 0.95735 1.21519 0.99971 0.97750 1.01068 1.17982 0.85470 0.95968 0.93619 1.50008 1.23672 1.09504 1.44379 1.79471 1.07316 1.11617 1.09789 1.78902 1.08128 1.06398 1.11919 1.80337 1.26921 1.00656 1.35393 1.20534 0.84608 0.85589 0.85655 1.90628 1.78221 1.20942 1.61527 1.20631 0.97861 0.96252 1.02864 1.19413 0.88781 0.93509 1.11899 1.21334 0.88932 1.00540 0.94679 1.28206 0.36669 0.94208 1.11241 1.93403 1.24014 1.37261 1.99987 1.93402 1.24020 1.36593 1.99986 1.21933 0.90282 0.99246 0.92780 1.21558 0.88106 0.99220 1.00545 1.18366 0.78455 0.93167 0.94453 1.91732 1.27312 1.97073 1.91778 0.72632 0.80158 0.81161 0.85888 0.85726 0.78905 0.82339 0.82310 0.77221 0.74771 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 -17.16 13.03 -3.96 -0.05 -17.21 16 2 C 0.56 12.23 7.50 86.74 0.65 12.88 16 3 N -0.64 -12.25 5.28 -306.28 -1.62 -13.87 16 4 C 0.16 4.54 6.27 38.16 0.24 4.78 16 5 C -0.14 -3.17 9.96 22.42 0.22 -2.95 16 6 C -0.06 -1.70 10.03 22.23 0.22 -1.48 16 7 C -0.18 -7.56 9.40 22.41 0.21 -7.35 16 8 C 0.17 7.84 6.69 38.09 0.25 8.09 16 9 N -0.45 -25.79 3.80 -316.29 -1.20 -26.99 16 10 N -0.09 -4.81 12.85 37.02 0.48 -4.34 16 11 N -0.06 -3.27 13.66 37.02 0.51 -2.76 16 12 N -0.54 -34.86 12.93 -184.04 -2.38 -37.24 16 13 C 0.54 34.47 9.05 178.88 1.62 36.08 16 14 O -0.63 -41.27 15.32 -4.69 -0.07 -41.34 16 15 C -0.15 -6.06 8.27 22.51 0.19 -5.88 16 16 C -0.13 -1.65 5.87 -20.08 -0.12 -1.76 16 17 C -0.04 -0.34 9.23 22.74 0.21 -0.13 16 18 C 0.31 3.31 9.79 22.82 0.22 3.53 16 19 O -0.72 -18.92 17.23 -127.47 -2.20 -21.11 16 20 O -0.71 -17.83 17.23 -127.47 -2.20 -20.03 16 21 C -0.03 -0.07 9.74 22.53 0.22 0.15 16 22 C -0.08 -0.04 10.00 22.25 0.22 0.18 16 23 C 0.18 1.75 7.29 22.77 0.17 1.92 16 24 F -0.10 -1.79 15.54 44.97 0.70 -1.09 16 25 H 0.43 4.28 6.86 -92.71 -0.64 3.65 16 26 H 0.18 2.13 8.06 -2.91 -0.02 2.11 16 27 H 0.17 3.37 8.06 -2.91 -0.02 3.35 16 28 H 0.12 5.98 5.52 -2.91 -0.02 5.97 16 29 H 0.12 5.42 6.07 -2.91 -0.02 5.40 16 30 H 0.19 1.45 6.11 -2.91 -0.02 1.44 16 31 H 0.34 7.62 8.90 -74.06 -0.66 6.97 16 32 H 0.34 7.29 8.90 -74.05 -0.66 6.63 16 33 H 0.21 0.01 7.76 -2.91 -0.02 -0.01 16 34 H 0.24 -1.82 8.06 -2.92 -0.02 -1.84 16 Total: -1.00 -98.66 320.26 -5.60 -104.27 By element: Atomic # 1 Polarization: 35.75 SS G_CDS: -2.10 Total: 33.65 kcal Atomic # 6 Polarization: 43.53 SS G_CDS: 4.53 Total: 48.06 kcal Atomic # 7 Polarization: -80.98 SS G_CDS: -4.22 Total: -85.20 kcal Atomic # 8 Polarization: -95.18 SS G_CDS: -4.52 Total: -99.70 kcal Atomic # 9 Polarization: -1.79 SS G_CDS: 0.70 Total: -1.09 kcal Total: -98.66 -5.60 -104.27 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. REAL300019966993.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 199.930 kcal (2) G-P(sol) polarization free energy of solvation -98.661 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 101.269 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.604 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -104.265 kcal (6) G-S(sol) free energy of system = (1) + (5) 95.665 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.30 seconds