Wall clock time and date at job start Mon Jan 13 2020 19:43:14 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 C 2 2 C 1.52999 * 1 3 3 C 1.52999 * 109.46975 * 2 1 4 4 C 1.52999 * 109.46754 * 119.99949 * 2 1 3 5 5 N 1.46502 * 109.46681 * 177.52498 * 4 2 1 6 6 C 1.46504 * 119.99709 * 268.62681 * 5 4 2 7 7 C 1.50697 * 109.47199 * 289.33358 * 6 5 4 8 8 N 1.32099 * 126.53744 * 269.68394 * 7 6 5 9 9 N 1.28941 * 107.64711 * 179.87048 * 8 7 6 10 10 N 1.28784 * 108.88767 * 0.40302 * 9 8 7 11 11 N 1.28940 * 108.89481 * 359.74871 * 10 9 8 12 12 C 1.34770 * 120.00502 * 88.62997 * 5 4 2 13 13 O 1.21566 * 119.99906 * 6.27856 * 12 5 4 14 14 C 1.47714 * 120.00353 * 186.28025 * 12 5 4 15 15 C 1.39288 * 120.10808 * 324.94724 * 14 12 5 16 16 C 1.39143 * 119.75928 * 179.97438 * 15 14 12 17 Xx 1.57003 * 120.01720 * 180.02562 * 16 15 14 18 17 O 1.42005 * 119.99631 * 359.97438 * 17 16 15 19 18 O 1.41994 * 120.00041 * 179.72390 * 17 16 15 20 19 C 1.39623 * 119.97235 * 0.27143 * 16 15 14 21 20 C 1.37892 * 120.21475 * 359.44778 * 20 16 15 22 21 C 1.38492 * 120.24518 * 0.55885 * 21 20 16 23 22 F 1.35100 * 119.98686 * 179.69771 * 22 21 20 24 23 H 1.09002 * 109.47446 * 299.99900 * 1 2 3 25 24 H 1.09005 * 109.47329 * 59.99947 * 1 2 3 26 25 H 1.09003 * 109.47129 * 180.02562 * 1 2 3 27 26 H 1.08996 * 109.46971 * 239.99598 * 2 1 3 28 27 H 1.08998 * 109.47093 * 65.32768 * 3 2 1 29 28 H 1.09004 * 109.46580 * 185.32875 * 3 2 1 30 29 H 1.08998 * 109.47130 * 305.32829 * 3 2 1 31 30 H 1.08998 * 109.47296 * 57.52402 * 4 2 1 32 31 H 1.08996 * 109.46975 * 297.51887 * 4 2 1 33 32 H 1.09002 * 109.47155 * 49.33833 * 6 5 4 34 33 H 1.09002 * 109.47205 * 169.33570 * 6 5 4 35 34 H 1.08004 * 120.11803 * 0.02562 * 15 14 12 36 35 H 0.96696 * 113.99907 * 179.97438 * 18 17 16 37 36 H 0.96706 * 113.99585 * 179.97438 * 19 17 16 38 37 H 1.08000 * 119.89098 * 179.70435 * 20 16 15 39 38 H 1.08002 * 119.88120 * 180.25030 * 21 20 16 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0399 -0.7213 1.2493 5 7 3.5037 -0.7731 1.2198 6 6 4.1839 -1.9205 0.6138 7 6 4.0023 -3.1326 1.4905 8 7 4.7981 -3.5205 2.4710 9 7 4.2993 -4.5965 2.9768 10 7 3.2223 -4.8972 2.3379 11 7 3.0200 -4.0132 1.4213 12 6 4.2246 0.2345 1.7502 13 8 3.6657 1.1299 2.3533 14 6 5.6938 0.2511 1.5986 15 6 6.4109 -0.9430 1.6097 16 6 7.7947 -0.9189 1.4658 17 8 7.9331 -3.5003 1.6342 18 8 10.0204 -2.2368 1.3240 19 6 8.4594 0.2998 1.3167 20 6 7.7479 1.4809 1.3001 21 6 6.3704 1.4674 1.4427 22 9 5.6791 2.6281 1.4318 23 1 -0.3634 0.5138 0.8900 24 1 -0.3634 0.5139 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 1.8933 -0.5139 -0.8899 27 1 1.7566 1.9280 0.9338 28 1 3.1258 1.4439 -0.0954 29 1 1.6008 1.9831 -0.8384 30 1 1.6408 -1.7353 1.2718 31 1 1.7133 -0.1824 2.1386 32 1 3.7585 -2.1168 -0.3704 33 1 5.2468 -1.7010 0.5130 34 1 5.8946 -1.8841 1.7287 35 1 8.5176 -4.2706 1.6281 36 1 10.4334 -3.1110 1.3442 37 1 9.5340 0.3173 1.2099 38 1 8.2671 2.4203 1.1804 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) 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 REAL300019858702.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 19:43:14 Heat of formation + Delta-G solvation = 107.927166 kcal Electronic energy + Delta-G solvation = -28762.805060 eV Core-core repulsion = 24406.358234 eV Total energy + Delta-G solvation = -4356.446826 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.138 amu Computer time = 1.83 seconds Orbital eigenvalues (eV) -50.42532 -43.51142 -42.02464 -40.07820 -37.80601 -36.07698 -33.31596 -33.18341 -32.90702 -32.55511 -32.37514 -31.65622 -28.43754 -28.11126 -27.56258 -25.13479 -24.11620 -23.02509 -22.27680 -21.59091 -20.54601 -19.02417 -18.74168 -18.26996 -17.54497 -17.13523 -16.90553 -16.26482 -16.17006 -15.91013 -15.75140 -15.58552 -15.30559 -15.21982 -15.07285 -14.80844 -14.59381 -14.30836 -14.09640 -13.74532 -13.56969 -13.10189 -12.90405 -12.83686 -12.30400 -12.26147 -11.93253 -11.65892 -11.40113 -11.35593 -11.34659 -11.16890 -10.89048 -10.73663 -10.70092 -10.63015 -10.16069 -10.11088 -9.95661 -6.47371 -3.06435 -1.10927 -0.85865 1.08734 1.40605 1.70748 2.10888 2.17283 2.36736 2.65239 2.82357 3.04729 3.12450 3.46877 3.60332 3.68024 3.86177 3.92721 4.10222 4.13754 4.19237 4.26082 4.28837 4.46006 4.57660 4.59196 4.79482 4.83072 4.87187 4.93414 5.01564 5.02745 5.17140 5.22636 5.40102 5.44277 5.57659 5.77855 5.98443 6.22795 6.37685 6.59217 6.64862 8.94982 Molecular weight = 309.14amu Principal moments of inertia in cm(-1) A = 0.010250 B = 0.007842 C = 0.004771 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2731.160068 B = 3569.711579 C = 5867.187161 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.139 4.139 2 C -0.103 4.103 3 C -0.131 4.131 4 C 0.119 3.881 5 N -0.583 5.583 6 C 0.192 3.808 7 C 0.033 3.967 8 N -0.377 5.377 9 N -0.216 5.216 10 N -0.216 5.216 11 N -0.383 5.383 12 C 0.565 3.435 13 O -0.531 6.531 14 C -0.140 4.140 15 C -0.099 4.099 16 C 0.297 3.703 17 O -0.665 6.665 18 O -0.738 6.738 19 C -0.025 4.025 20 C -0.070 4.070 21 C 0.182 3.818 22 F -0.094 7.094 23 H 0.055 0.945 24 H 0.078 0.922 25 H 0.052 0.948 26 H 0.079 0.921 27 H 0.048 0.952 28 H 0.038 0.962 29 H 0.072 0.928 30 H 0.068 0.932 31 H 0.070 0.930 32 H 0.112 0.888 33 H 0.121 0.879 34 H 0.196 0.804 35 H 0.333 0.667 36 H 0.332 0.668 37 H 0.216 0.784 38 H 0.252 0.748 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.831 20.996 -8.894 23.121 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 C -0.197 4.197 2 C -0.122 4.122 3 C -0.189 4.189 4 C -0.003 4.003 5 N -0.314 5.314 6 C 0.066 3.934 7 C -0.250 4.250 8 N -0.241 5.241 9 N -0.208 5.208 10 N -0.207 5.207 11 N -0.249 5.249 12 C 0.353 3.647 13 O -0.409 6.409 14 C -0.144 4.144 15 C -0.117 4.117 16 C 0.288 3.712 17 O -0.495 6.495 18 O -0.568 6.568 19 C -0.043 4.043 20 C -0.087 4.087 21 C 0.161 3.839 22 F -0.071 7.071 23 H 0.074 0.926 24 H 0.097 0.903 25 H 0.072 0.928 26 H 0.097 0.903 27 H 0.067 0.933 28 H 0.057 0.943 29 H 0.091 0.909 30 H 0.087 0.913 31 H 0.089 0.911 32 H 0.130 0.870 33 H 0.138 0.862 34 H 0.212 0.788 35 H 0.167 0.833 36 H 0.167 0.833 37 H 0.233 0.767 38 H 0.268 0.732 Dipole moment (debyes) X Y Z Total from point charges 2.532 21.893 -7.941 23.426 hybrid contribution 0.875 -2.481 0.045 2.631 sum 3.407 19.412 -7.896 21.232 Atomic orbital electron populations 1.21728 0.93009 1.02122 1.02833 1.21443 0.97255 0.96741 0.96750 1.21748 0.99997 0.95066 1.02046 1.21716 0.77309 1.01390 0.99899 1.47830 1.07772 1.18404 1.57372 1.20336 1.00040 0.78993 0.93995 1.26212 0.94656 1.02103 1.02067 1.74439 1.28427 1.09739 1.11536 1.77965 1.07215 1.10502 1.25143 1.77934 1.14014 1.22777 1.06015 1.74534 1.26074 1.03957 1.20293 1.17805 0.85678 0.82334 0.78894 1.90817 1.71382 1.37647 1.41017 1.19749 0.93941 0.90070 1.10666 1.22396 0.91702 1.01826 0.95778 1.28346 0.79268 0.52615 1.10929 1.93575 1.29236 1.28080 1.98640 1.93405 1.38583 1.25885 1.98960 1.22038 1.06394 0.82329 0.93511 1.21691 0.88957 0.97919 1.00114 1.18043 0.90715 0.79928 0.95195 1.91687 1.79328 1.43953 1.92166 0.92604 0.90284 0.92841 0.90290 0.93274 0.94292 0.90860 0.91335 0.91121 0.86987 0.86191 0.78803 0.83269 0.83278 0.76735 0.73248 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 C -0.14 -2.96 9.19 71.98 0.66 -2.29 16 2 C -0.10 -2.56 3.14 -10.79 -0.03 -2.60 16 3 C -0.13 -3.06 7.85 71.98 0.56 -2.49 16 4 C 0.12 3.96 4.96 86.38 0.43 4.39 16 5 N -0.58 -20.39 2.41 -829.73 -2.00 -22.39 16 6 C 0.19 7.31 5.60 85.63 0.48 7.79 16 7 C 0.03 1.71 7.16 138.59 0.99 2.70 16 8 N -0.38 -22.07 10.70 -51.30 -0.55 -22.62 16 9 N -0.22 -13.83 13.47 37.02 0.50 -13.33 16 10 N -0.22 -13.53 13.47 37.02 0.50 -13.04 16 11 N -0.38 -21.94 12.13 -51.30 -0.62 -22.56 16 12 C 0.57 18.79 5.64 86.75 0.49 19.28 16 13 O -0.53 -19.07 14.06 -3.92 -0.06 -19.12 16 14 C -0.14 -3.78 5.51 -20.08 -0.11 -3.89 16 15 C -0.10 -3.17 7.13 22.74 0.16 -3.01 16 16 C 0.30 8.46 9.79 22.82 0.22 8.68 16 17 O -0.67 -32.90 17.23 -127.47 -2.20 -35.10 16 18 O -0.74 -29.32 17.23 -127.47 -2.20 -31.51 16 19 C -0.03 -0.36 9.74 22.52 0.22 -0.14 16 20 C -0.07 -0.54 10.00 22.25 0.22 -0.32 16 21 C 0.18 3.14 7.25 22.77 0.17 3.30 16 22 F -0.09 -1.74 16.10 44.97 0.72 -1.02 16 23 H 0.05 1.18 8.14 -2.39 -0.02 1.16 16 24 H 0.08 1.33 8.14 -2.38 -0.02 1.31 16 25 H 0.05 1.20 8.14 -2.39 -0.02 1.18 16 26 H 0.08 1.89 8.14 -2.39 -0.02 1.87 16 27 H 0.05 1.28 7.64 -2.39 -0.02 1.26 16 28 H 0.04 0.95 6.55 -2.38 -0.02 0.94 16 29 H 0.07 1.35 8.14 -2.39 -0.02 1.33 16 30 H 0.07 2.63 7.44 -2.39 -0.02 2.62 16 31 H 0.07 2.49 7.38 -2.39 -0.02 2.47 16 32 H 0.11 3.74 8.14 -2.39 -0.02 3.72 16 33 H 0.12 4.27 3.48 -5.96 -0.02 4.25 16 34 H 0.20 8.16 2.75 -2.91 -0.01 8.16 16 35 H 0.33 14.79 8.90 -74.06 -0.66 14.13 16 36 H 0.33 12.12 8.90 -74.05 -0.66 11.46 16 37 H 0.22 2.10 7.76 -2.91 -0.02 2.08 16 38 H 0.25 -1.01 8.06 -2.91 -0.02 -1.04 16 Total: -1.00 -89.38 327.49 -3.01 -92.39 By element: Atomic # 1 Polarization: 58.48 SS G_CDS: -1.58 Total: 56.90 kcal Atomic # 6 Polarization: 26.93 SS G_CDS: 4.46 Total: 31.39 kcal Atomic # 7 Polarization: -91.76 SS G_CDS: -2.17 Total: -93.93 kcal Atomic # 8 Polarization: -81.28 SS G_CDS: -4.45 Total: -85.73 kcal Atomic # 9 Polarization: -1.74 SS G_CDS: 0.72 Total: -1.02 kcal Total: -89.38 -3.01 -92.39 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. REAL300019858702.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 200.318 kcal (2) G-P(sol) polarization free energy of solvation -89.379 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 110.939 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.011 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.390 kcal (6) G-S(sol) free energy of system = (1) + (5) 107.927 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.83 seconds