Wall clock time and date at job start Mon Jan 13 2020 18:10:19 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 1.21567 * 1 3 3 C 1.47720 * 120.00237 * 2 1 4 4 C 1.39276 * 120.10563 * 125.76463 * 3 2 1 5 5 C 1.39156 * 119.75471 * 179.97438 * 4 3 2 6 Xx 1.57001 * 120.01297 * 179.97438 * 5 4 3 7 6 O 1.42003 * 120.00151 * 0.02562 * 6 5 4 8 7 O 1.42000 * 120.00011 * 180.02562 * 6 5 4 9 8 C 1.39609 * 119.96992 * 0.25606 * 5 4 3 10 9 C 1.37901 * 120.22141 * 359.48458 * 9 5 4 11 10 C 1.38485 * 120.23927 * 0.51630 * 10 9 5 12 11 F 1.35100 * 119.98549 * 179.76383 * 11 10 9 13 12 N 1.34773 * 119.99836 * 179.97438 * 2 1 3 14 13 C 1.46930 * 120.63158 * 184.14751 * 13 2 1 15 14 C 1.53186 * 108.77829 * 233.58389 * 14 13 2 16 15 C 1.53039 * 109.31594 * 305.36816 * 15 14 13 17 16 C 1.53043 * 109.53875 * 61.36279 * 16 15 14 18 17 C 1.50692 * 109.49911 * 178.68037 * 17 16 15 19 18 N 1.32106 * 126.53154 * 59.69025 * 18 17 16 20 19 N 1.28947 * 107.64060 * 179.86777 * 19 18 17 21 20 N 1.28781 * 108.89305 * 0.39820 * 20 19 18 22 21 N 1.28939 * 108.89444 * 359.75049 * 21 20 19 23 22 C 1.46929 * 120.62954 * 3.87408 * 13 2 1 24 23 H 1.07997 * 120.12653 * 359.95372 * 4 3 2 25 24 H 0.96699 * 114.00174 * 180.02562 * 7 6 5 26 25 H 0.96703 * 113.99399 * 359.97438 * 8 6 5 27 26 H 1.08004 * 119.88966 * 179.72458 * 9 5 4 28 27 H 1.07995 * 119.88169 * 180.23445 * 10 9 5 29 28 H 1.08993 * 109.58464 * 353.37654 * 14 13 2 30 29 H 1.09006 * 109.58232 * 113.65534 * 14 13 2 31 30 H 1.09006 * 109.49361 * 65.31712 * 15 14 13 32 31 H 1.08995 * 109.50116 * 185.37766 * 15 14 13 33 32 H 1.09003 * 109.46231 * 181.37952 * 16 15 14 34 33 H 1.08999 * 109.45952 * 301.34443 * 16 15 14 35 34 H 1.09010 * 109.49881 * 58.61633 * 17 16 15 36 35 H 1.09002 * 109.58478 * 246.19585 * 23 13 2 37 36 H 1.09000 * 109.58865 * 6.62561 * 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 2.9135 1.5321 0.9777 5 6 3.6054 2.7395 0.9704 6 8 4.9607 2.0625 3.0718 7 8 5.3929 4.2634 2.0627 8 6 3.3327 3.6937 -0.0115 9 6 2.3866 3.4400 -0.9821 10 6 1.6927 2.2415 -0.9834 11 9 0.7635 2.0003 -1.9340 12 7 1.8895 -1.1672 0.0005 13 6 3.3558 -1.1850 0.0920 14 6 3.9125 -2.0097 -1.0728 15 6 3.2655 -3.3965 -1.0659 16 6 1.7529 -3.2566 -1.2527 17 6 1.1206 -4.6241 -1.2783 18 7 1.1634 -5.5284 -0.3162 19 7 0.5024 -6.5596 -0.7194 20 7 0.0557 -6.3309 -1.9054 21 7 0.4225 -5.1495 -2.2691 22 6 1.1713 -2.4462 -0.0843 23 1 3.1193 0.7941 1.7388 24 1 5.6410 2.3318 3.7041 25 1 5.1389 4.8577 1.3433 26 1 3.8673 4.6321 -0.0133 27 1 2.1827 4.1805 -1.7414 28 1 3.7380 -0.1660 0.0337 29 1 3.6575 -1.6349 1.0380 30 1 3.6876 -1.5080 -2.0140 31 1 4.9923 -2.1110 -0.9635 32 1 3.6780 -3.9938 -1.8791 33 1 3.4699 -3.8879 -0.1147 34 1 1.5483 -2.7435 -2.1925 35 1 1.2986 -2.9991 0.8464 36 1 0.1118 -2.2595 -0.2590 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 REAL300020145805.mol2 37 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 18:10:19 Heat of formation + Delta-G solvation = 80.397883 kcal Electronic energy + Delta-G solvation = -27115.521392 eV Core-core repulsion = 22785.192285 eV Total energy + Delta-G solvation = -4330.329106 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.122 amu Computer time = 0.96 seconds Orbital eigenvalues (eV) -50.40596 -43.43544 -41.93842 -40.06494 -38.69047 -35.05616 -33.42370 -33.24578 -33.00126 -32.92223 -32.85219 -31.59107 -30.35628 -27.21926 -25.36209 -24.87056 -23.78222 -23.14684 -22.55051 -21.25070 -20.40077 -19.04420 -18.67225 -18.13022 -17.46964 -17.00261 -16.55860 -16.39809 -16.18218 -15.92587 -15.68373 -15.56221 -15.45266 -15.27567 -15.01421 -14.84940 -14.62876 -14.34443 -14.18017 -14.05681 -13.52190 -13.10213 -12.84821 -12.32792 -12.08227 -12.03749 -11.70855 -11.67455 -11.50149 -11.39589 -11.20856 -10.78895 -10.73352 -10.71884 -10.55161 -10.20567 -10.13466 -9.79921 -6.79013 -3.03448 -0.95014 -0.71137 1.09584 1.44474 1.76916 2.10656 2.15385 2.48012 2.69991 2.90425 3.17289 3.25022 3.45709 3.70543 3.72141 3.85298 3.92001 3.97891 4.18466 4.19518 4.27045 4.36184 4.38808 4.50048 4.57863 4.62011 4.64705 4.74784 4.93131 4.97893 5.11253 5.18587 5.23448 5.44388 5.59770 5.90432 6.03535 6.17561 6.25620 6.62889 6.66533 8.98786 Molecular weight = 307.12amu Principal moments of inertia in cm(-1) A = 0.020158 B = 0.004012 C = 0.003617 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1388.722611 B = 6976.523814 C = 7738.305750 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.557 6.557 2 C 0.559 3.441 3 C -0.128 4.128 4 C -0.051 4.051 5 C 0.252 3.748 6 O -0.619 6.619 7 O -0.699 6.699 8 C -0.038 4.038 9 C -0.077 4.077 10 C 0.157 3.843 11 F -0.115 7.115 12 N -0.590 5.590 13 C 0.090 3.910 14 C -0.120 4.120 15 C -0.102 4.102 16 C 0.021 3.979 17 C 0.072 3.928 18 N -0.394 5.394 19 N -0.219 5.219 20 N -0.221 5.221 21 N -0.412 5.412 22 C 0.140 3.860 23 H 0.177 0.823 24 H 0.353 0.647 25 H 0.332 0.668 26 H 0.223 0.777 27 H 0.234 0.766 28 H 0.113 0.887 29 H 0.092 0.908 30 H 0.078 0.922 31 H 0.113 0.887 32 H 0.055 0.945 33 H 0.064 0.936 34 H 0.080 0.920 35 H 0.074 0.926 36 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.431 27.459 -1.336 29.404 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 -0.436 6.436 2 C 0.346 3.654 3 C -0.132 4.132 4 C -0.069 4.069 5 C 0.240 3.760 6 O -0.452 6.452 7 O -0.523 6.523 8 C -0.055 4.055 9 C -0.095 4.095 10 C 0.136 3.864 11 F -0.093 7.093 12 N -0.321 5.321 13 C -0.031 4.031 14 C -0.158 4.158 15 C -0.141 4.141 16 C -0.002 4.002 17 C -0.212 4.212 18 N -0.258 5.258 19 N -0.211 5.211 20 N -0.213 5.213 21 N -0.276 5.276 22 C 0.016 3.984 23 H 0.194 0.806 24 H 0.190 0.810 25 H 0.166 0.834 26 H 0.240 0.760 27 H 0.250 0.750 28 H 0.131 0.869 29 H 0.110 0.890 30 H 0.097 0.903 31 H 0.132 0.868 32 H 0.074 0.926 33 H 0.082 0.918 34 H 0.098 0.902 35 H 0.092 0.908 36 H 0.083 0.917 Dipole moment (debyes) X Y Z Total from point charges 9.000 25.739 -1.290 27.298 hybrid contribution 0.521 0.194 0.716 0.907 sum 9.521 25.933 -0.573 27.632 Atomic orbital electron populations 1.90877 1.14620 1.87054 1.51028 1.18164 0.86642 0.83699 0.76902 1.19428 0.99354 0.96342 0.98091 1.21105 0.90622 0.96918 0.98296 1.28779 0.78438 0.94673 0.74153 1.93354 1.62335 1.38937 1.50568 1.94063 1.66758 1.40769 1.50754 1.22235 0.95248 1.01045 0.86986 1.21641 0.92892 0.95732 0.99225 1.18279 0.88244 0.93955 0.85881 1.91664 1.62356 1.94436 1.60804 1.48140 1.08964 1.04610 1.70352 1.22424 0.76536 1.03314 1.00800 1.21909 1.01854 0.93285 0.98780 1.21476 0.91577 0.98741 1.02319 1.19522 0.95888 0.86055 0.98712 1.25889 1.04567 1.00318 0.90413 1.74525 1.21670 1.00000 1.29590 1.77899 1.13882 1.21410 1.07954 1.77904 1.23818 1.10455 1.09074 1.74590 1.18047 1.05045 1.29881 1.21409 0.96108 0.82568 0.98333 0.80587 0.80974 0.83371 0.76049 0.74986 0.86869 0.88990 0.90347 0.86847 0.92598 0.91751 0.90205 0.90786 0.91689 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 -0.56 -20.06 16.29 -3.93 -0.06 -20.13 16 2 C 0.56 14.87 6.91 86.75 0.60 15.47 16 3 C -0.13 -2.03 4.89 -20.08 -0.10 -2.12 16 4 C -0.05 -0.67 7.12 22.74 0.16 -0.51 16 5 C 0.25 2.68 9.79 22.82 0.22 2.91 16 6 O -0.62 -17.62 17.23 -127.47 -2.20 -19.81 16 7 O -0.70 -17.92 17.83 -127.47 -2.27 -20.19 16 8 C -0.04 -0.01 9.62 22.52 0.22 0.21 16 9 C -0.08 0.03 10.00 22.25 0.22 0.25 16 10 C 0.16 1.68 7.28 22.77 0.17 1.84 16 11 F -0.11 -1.96 16.65 44.97 0.75 -1.21 16 12 N -0.59 -15.64 2.97 -821.61 -2.44 -18.08 16 13 C 0.09 1.64 5.52 86.36 0.48 2.11 16 14 C -0.12 -2.31 6.08 30.67 0.19 -2.12 16 15 C -0.10 -3.17 5.15 30.62 0.16 -3.01 16 16 C 0.02 0.82 2.82 -11.32 -0.03 0.79 16 17 C 0.07 3.86 6.87 138.58 0.95 4.81 16 18 N -0.39 -23.07 12.43 -51.30 -0.64 -23.71 16 19 N -0.22 -13.98 13.47 37.02 0.50 -13.49 16 20 N -0.22 -14.22 13.47 37.02 0.50 -13.72 16 21 N -0.41 -25.01 12.43 -51.30 -0.64 -25.65 16 22 C 0.14 5.07 5.72 86.51 0.49 5.56 16 23 H 0.18 2.63 7.07 -2.91 -0.02 2.61 16 24 H 0.35 9.11 9.20 -74.06 -0.68 8.43 16 25 H 0.33 4.43 7.10 -74.06 -0.53 3.90 16 26 H 0.22 -1.63 6.47 -2.91 -0.02 -1.65 16 27 H 0.23 -2.12 8.06 -2.91 -0.02 -2.15 16 28 H 0.11 1.37 4.73 -2.39 -0.01 1.36 16 29 H 0.09 1.57 8.14 -2.38 -0.02 1.55 16 30 H 0.08 1.40 8.14 -2.38 -0.02 1.38 16 31 H 0.11 1.53 8.14 -2.39 -0.02 1.51 16 32 H 0.06 1.84 8.14 -2.39 -0.02 1.83 16 33 H 0.06 2.12 8.14 -2.39 -0.02 2.10 16 34 H 0.08 3.12 8.14 -2.38 -0.02 3.10 16 35 H 0.07 2.82 8.14 -2.39 -0.02 2.80 16 36 H 0.06 2.73 7.03 -2.39 -0.02 2.71 16 Total: -1.00 -96.12 317.20 -4.21 -100.32 By element: Atomic # 1 Polarization: 30.91 SS G_CDS: -1.43 Total: 29.47 kcal Atomic # 6 Polarization: 22.46 SS G_CDS: 3.73 Total: 26.19 kcal Atomic # 7 Polarization: -91.93 SS G_CDS: -2.71 Total: -94.65 kcal Atomic # 8 Polarization: -55.60 SS G_CDS: -4.53 Total: -60.13 kcal Atomic # 9 Polarization: -1.96 SS G_CDS: 0.75 Total: -1.21 kcal Total: -96.12 -4.21 -100.32 kcal The number of atoms in the molecule is 36 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. REAL300020145805.mol2 37 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 180.723 kcal (2) G-P(sol) polarization free energy of solvation -96.119 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 84.604 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.206 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.325 kcal (6) G-S(sol) free energy of system = (1) + (5) 80.398 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.96 seconds