Wall clock time and date at job start Fri Jan 17 2020 01:26:38 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= 0 * 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 1.21919 * 1 3 3 O 1.21924 * 119.99666 * 2 1 4 4 C 1.50696 * 120.00359 * 180.02562 * 2 1 3 5 5 C 1.52996 * 109.47420 * 59.99747 * 4 2 1 6 6 C 1.53001 * 109.47056 * 65.00149 * 5 4 2 7 7 C 1.53006 * 109.47061 * 180.02562 * 6 5 4 8 8 C 1.52998 * 109.46709 * 179.97438 * 7 6 5 9 9 N 1.46905 * 109.46648 * 179.97438 * 8 7 6 10 10 H 1.00904 * 109.47047 * 60.00231 * 9 8 7 11 11 H 1.00897 * 109.47196 * 300.00019 * 9 8 7 12 12 C 1.46902 * 109.47071 * 179.97438 * 9 8 7 13 13 C 1.50696 * 109.47055 * 179.97438 * 12 9 8 14 14 C 1.38372 * 119.87624 * 90.00103 * 13 12 9 15 15 C 1.37974 * 120.12217 * 179.97438 * 14 13 12 16 16 C 1.39386 * 119.87591 * 0.02562 * 15 14 13 17 Xx 1.57007 * 120.11998 * 179.97438 * 16 15 14 18 17 O 1.41999 * 120.00120 * 0.02562 * 17 16 15 19 18 O 1.42000 * 119.99657 * 179.97438 * 17 16 15 20 19 C 1.39393 * 119.76082 * 0.25305 * 16 15 14 21 20 C 1.37971 * 119.86936 * 359.51307 * 20 16 15 22 21 C 1.53008 * 109.46986 * 299.99671 * 4 2 1 23 22 C 1.52998 * 109.47005 * 295.00380 * 22 4 2 24 23 F 1.39890 * 109.47431 * 59.99740 * 23 22 4 25 24 F 1.39907 * 109.46752 * 180.02562 * 23 22 4 26 25 F 1.39906 * 109.46720 * 299.99469 * 23 22 4 27 26 H 1.08995 * 109.47435 * 180.02562 * 4 2 1 28 27 H 1.09004 * 109.46912 * 304.99979 * 5 4 2 29 28 H 1.09000 * 109.47179 * 185.00730 * 5 4 2 30 29 H 1.08991 * 109.47123 * 60.00015 * 6 5 4 31 30 H 1.09004 * 109.47019 * 299.99874 * 6 5 4 32 31 H 1.09004 * 109.47229 * 59.99632 * 7 6 5 33 32 H 1.08995 * 109.46941 * 299.99902 * 7 6 5 34 33 H 1.09000 * 109.47136 * 60.00007 * 8 7 6 35 34 H 1.08995 * 109.47343 * 299.99660 * 8 7 6 36 35 H 1.09000 * 109.46885 * 60.00194 * 12 9 8 37 36 H 1.08999 * 109.46920 * 300.00556 * 12 9 8 38 37 H 1.07999 * 119.94101 * 0.02562 * 14 13 12 39 38 H 1.08002 * 120.06104 * 179.97438 * 15 14 13 40 39 H 0.96692 * 114.00189 * 180.02562 * 18 17 16 41 40 H 0.96708 * 113.99780 * 179.97438 * 19 17 16 42 41 H 1.07997 * 120.06280 * 179.74775 * 20 16 15 43 42 H 1.08011 * 119.93633 * 180.23315 * 21 20 16 44 43 H 1.09005 * 109.46658 * 55.00227 * 22 4 2 45 44 H 1.08999 * 109.47154 * 174.99970 * 22 4 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 1.2192 0.0000 0.0000 3 8 1.8287 1.0559 0.0000 4 6 1.9727 -1.3050 -0.0006 5 6 1.6032 -2.1068 -1.2501 6 6 2.0851 -1.3607 -2.4959 7 6 1.7149 -2.1623 -3.7455 8 6 2.1963 -1.4158 -4.9912 9 7 1.8414 -2.1857 -6.1910 10 1 0.8398 -2.2998 -6.2333 11 1 2.2819 -3.0926 -6.1512 12 6 2.3030 -1.4687 -7.3872 13 6 1.9396 -2.2588 -8.6179 14 6 0.7228 -2.0437 -9.2407 15 6 0.3850 -2.7638 -10.3680 16 6 1.2720 -3.7099 -10.8791 17 8 -0.3545 -4.3140 -12.8029 18 8 1.7990 -5.4958 -12.6801 19 6 2.4939 -3.9266 -10.2444 20 6 2.8233 -3.1973 -9.1205 21 6 1.6032 -2.1079 1.2484 22 6 2.0851 -1.3627 2.4947 23 9 1.4749 -0.1051 2.5513 24 9 1.7476 -2.0971 3.6367 25 9 3.4740 -1.2049 2.4358 26 1 3.0443 -1.1058 0.0000 27 1 0.5211 -2.2298 -1.2960 28 1 2.0786 -3.0868 -1.2068 29 1 3.1671 -1.2378 -2.4499 30 1 1.6096 -0.3808 -2.5392 31 1 0.6328 -2.2849 -3.7912 32 1 2.1901 -3.1423 -3.7025 33 1 3.2784 -1.2928 -4.9457 34 1 1.7208 -0.4359 -5.0341 35 1 3.3850 -1.3450 -7.3417 36 1 1.8269 -0.4891 -7.4300 37 1 0.0365 -1.3101 -8.8440 38 1 -0.5651 -2.5954 -10.8531 39 1 -0.4982 -4.8670 -13.5829 40 1 1.4783 -5.9517 -13.4704 41 1 3.1830 -4.6613 -10.6339 42 1 3.7715 -3.3618 -8.6300 43 1 0.5211 -2.2308 1.2942 44 1 2.0787 -3.0877 1.2044 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018669111.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:26:38 Heat of formation + Delta-G solvation = -125.756691 kcal Electronic energy + Delta-G solvation = -30106.768439 eV Core-core repulsion = 24959.786884 eV Total energy + Delta-G solvation = -5146.981554 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 336.161 amu Computer time = 1.15 seconds Orbital eigenvalues (eV) -51.10288 -48.61925 -48.58058 -41.84315 -40.17767 -39.85646 -36.61434 -34.82469 -34.47766 -33.25944 -32.93355 -32.90156 -32.61348 -30.21237 -27.41239 -26.24235 -24.43259 -24.09713 -23.55973 -22.88874 -22.01389 -20.00182 -19.91291 -19.46959 -19.24471 -18.33824 -18.24484 -17.11548 -17.03304 -16.88397 -16.50032 -16.22545 -16.12792 -15.70656 -15.67739 -15.59939 -15.39384 -15.32716 -15.25324 -15.00959 -15.00672 -14.75777 -14.67774 -14.58693 -14.10709 -13.97686 -13.69495 -13.54256 -13.41791 -13.33893 -13.02040 -12.62700 -12.50458 -12.19221 -11.82410 -11.69952 -11.43553 -11.41243 -11.31230 -10.88248 -10.77829 -10.32242 -10.22124 -10.11095 -9.37320 -6.70457 -2.86395 -0.93984 -0.41487 1.14823 1.83150 1.89741 2.69814 2.72073 2.83790 2.95185 3.08785 3.11116 3.11739 3.29215 3.31510 3.47512 3.54504 3.63904 3.88749 3.97170 4.05111 4.05797 4.20454 4.28809 4.30495 4.39953 4.44256 4.50492 4.52943 4.55991 4.63570 4.65610 4.67985 4.74368 4.85720 4.89910 4.91370 5.01124 5.06358 5.14914 5.25918 5.47178 5.57491 6.25396 6.43397 8.23660 8.50281 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.734 6.734 2 C 0.486 3.514 3 O -0.745 6.745 4 C -0.158 4.158 5 C -0.092 4.092 6 C -0.121 4.121 7 C -0.139 4.139 8 C 0.010 3.990 9 N -0.493 5.493 10 H 0.442 0.558 11 H 0.445 0.555 12 C 0.055 3.945 13 C -0.105 4.105 14 C -0.019 4.019 15 C -0.123 4.123 16 C 0.326 3.674 17 O -0.753 6.753 18 O -0.749 6.749 19 C -0.121 4.121 20 C -0.013 4.013 21 C -0.139 4.139 22 C 0.436 3.564 23 F -0.201 7.201 24 F -0.188 7.188 25 F -0.188 7.188 26 H 0.073 0.927 27 H 0.055 0.945 28 H 0.105 0.895 29 H 0.076 0.924 30 H 0.026 0.974 31 H 0.086 0.914 32 H 0.117 0.883 33 H 0.154 0.846 34 H 0.131 0.869 35 H 0.182 0.818 36 H 0.171 0.829 37 H 0.222 0.778 38 H 0.164 0.836 39 H 0.333 0.667 40 H 0.334 0.666 41 H 0.168 0.832 42 H 0.230 0.770 43 H 0.102 0.898 44 H 0.152 0.848 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.565 -9.896 -23.335 26.754 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 -0.653 6.653 2 C 0.326 3.674 3 O -0.663 6.663 4 C -0.179 4.179 5 C -0.130 4.130 6 C -0.159 4.159 7 C -0.177 4.177 8 C -0.113 4.113 9 N 0.014 4.986 10 H 0.276 0.724 11 H 0.281 0.719 12 C -0.067 4.067 13 C -0.106 4.106 14 C -0.036 4.036 15 C -0.141 4.141 16 C 0.321 3.679 17 O -0.585 6.585 18 O -0.581 6.581 19 C -0.138 4.138 20 C -0.031 4.031 21 C -0.177 4.177 22 C 0.382 3.618 23 F -0.182 7.182 24 F -0.170 7.170 25 F -0.170 7.170 26 H 0.092 0.908 27 H 0.074 0.926 28 H 0.123 0.877 29 H 0.095 0.905 30 H 0.045 0.955 31 H 0.105 0.895 32 H 0.135 0.865 33 H 0.172 0.828 34 H 0.150 0.850 35 H 0.199 0.801 36 H 0.189 0.811 37 H 0.238 0.762 38 H 0.182 0.818 39 H 0.168 0.832 40 H 0.169 0.831 41 H 0.185 0.815 42 H 0.246 0.754 43 H 0.120 0.880 44 H 0.170 0.830 Dipole moment (debyes) X Y Z Total from point charges 8.903 -8.429 -22.029 25.211 hybrid contribution -1.146 -1.506 -1.884 2.670 sum 7.758 -9.935 -23.913 27.032 Atomic orbital electron populations 1.90591 1.19965 1.91350 1.63364 1.18873 0.85930 0.87982 0.74635 1.90626 1.74555 1.37784 1.63376 1.22241 1.00899 0.98119 0.96600 1.21378 1.01478 0.98624 0.91475 1.21409 1.01734 0.98280 0.94463 1.21920 1.03959 1.00547 0.91231 1.23623 1.08303 0.97840 0.81508 1.43973 1.22001 1.19642 1.13003 0.72402 0.71941 1.22679 1.09665 0.97425 0.76931 1.20396 0.93573 0.97288 0.99294 1.21924 0.97810 0.96003 0.87879 1.22131 1.02466 0.92880 0.96604 1.29180 0.95486 0.85179 0.58101 1.93351 1.52196 1.63808 1.49144 1.93346 1.49088 1.67031 1.48646 1.22184 0.93472 1.03324 0.94818 1.21966 1.02197 0.90182 0.88717 1.22834 1.05240 1.00743 0.88900 1.21274 0.75161 0.78121 0.87211 1.93225 1.83304 1.45059 1.96653 1.93147 1.92187 1.76795 1.54836 1.93122 1.31324 1.95903 1.96640 0.90821 0.92640 0.87652 0.90537 0.95532 0.89532 0.86503 0.82787 0.85046 0.80072 0.81088 0.76171 0.81841 0.83176 0.83105 0.81458 0.75361 0.87990 0.83020 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.73 -32.54 17.50 19.06 0.33 -32.21 16 2 C 0.49 18.04 3.59 71.23 0.26 18.30 16 3 O -0.74 -35.21 17.85 19.04 0.34 -34.87 16 4 C -0.16 -2.84 2.18 -11.54 -0.03 -2.86 16 5 C -0.09 -0.12 4.64 30.59 0.14 0.02 16 6 C -0.12 1.09 5.03 30.60 0.15 1.24 16 7 C -0.14 4.42 5.44 30.60 0.17 4.59 16 8 C 0.01 -0.47 5.37 86.30 0.46 0.00 16 9 N -0.49 29.11 1.74 -517.93 -0.90 28.20 16 10 H 0.44 -27.06 8.66 -89.69 -0.78 -27.84 16 11 H 0.45 -28.42 8.66 -89.70 -0.78 -29.19 16 12 C 0.05 -3.16 5.49 85.56 0.47 -2.69 16 13 C -0.10 5.02 5.36 -19.80 -0.11 4.92 16 14 C -0.02 0.76 9.68 22.24 0.22 0.98 16 15 C -0.12 2.96 9.75 22.48 0.22 3.18 16 16 C 0.33 -4.66 9.80 22.82 0.22 -4.43 16 17 O -0.75 -10.15 17.25 -127.47 -2.20 -12.35 16 18 O -0.75 -9.59 17.25 -127.47 -2.20 -11.79 16 19 C -0.12 3.04 9.75 22.48 0.22 3.26 16 20 C -0.01 0.57 9.68 22.24 0.22 0.78 16 21 C -0.14 -2.05 4.80 30.60 0.15 -1.90 16 22 C 0.44 9.72 3.15 71.98 0.23 9.94 16 23 F -0.20 -6.91 14.94 44.97 0.67 -6.24 16 24 F -0.19 -3.59 17.32 44.97 0.78 -2.81 16 25 F -0.19 -3.99 16.71 44.97 0.75 -3.23 16 26 H 0.07 1.32 7.64 -2.39 -0.02 1.31 16 27 H 0.05 0.29 7.97 -2.38 -0.02 0.27 16 28 H 0.11 -0.89 8.14 -2.39 -0.02 -0.91 16 29 H 0.08 -0.80 8.14 -2.39 -0.02 -0.82 16 30 H 0.03 0.07 7.38 -2.39 -0.02 0.05 16 31 H 0.09 -2.67 8.14 -2.38 -0.02 -2.69 16 32 H 0.12 -4.39 8.14 -2.39 -0.02 -4.41 16 33 H 0.15 -7.56 8.14 -2.39 -0.02 -7.58 16 34 H 0.13 -5.77 8.14 -2.39 -0.02 -5.79 16 35 H 0.18 -11.17 8.08 -2.39 -0.02 -11.19 16 36 H 0.17 -10.15 8.08 -2.39 -0.02 -10.17 16 37 H 0.22 -10.66 8.06 -2.91 -0.02 -10.68 16 38 H 0.16 -2.99 7.77 -2.91 -0.02 -3.01 16 39 H 0.33 3.85 8.90 -74.06 -0.66 3.19 16 40 H 0.33 3.68 8.90 -74.05 -0.66 3.02 16 41 H 0.17 -3.38 7.77 -2.91 -0.02 -3.40 16 42 H 0.23 -11.81 8.06 -2.90 -0.02 -11.83 16 43 H 0.10 1.72 7.97 -2.38 -0.02 1.70 16 44 H 0.15 0.45 8.14 -2.39 -0.02 0.43 16 Total: 0.00 -156.86 385.22 -2.65 -159.51 By element: Atomic # 1 Polarization: -116.34 SS G_CDS: -3.21 Total: -119.56 kcal Atomic # 6 Polarization: 32.34 SS G_CDS: 2.99 Total: 35.33 kcal Atomic # 7 Polarization: 29.11 SS G_CDS: -0.90 Total: 28.20 kcal Atomic # 8 Polarization: -87.48 SS G_CDS: -3.72 Total: -91.21 kcal Atomic # 9 Polarization: -14.48 SS G_CDS: 2.20 Total: -12.28 kcal Total: -156.86 -2.65 -159.51 kcal The number of atoms in the molecule is 44 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. REAL300018669111.mol2 45 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 33.758 kcal (2) G-P(sol) polarization free energy of solvation -156.863 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -123.105 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.652 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -159.514 kcal (6) G-S(sol) free energy of system = (1) + (5) -125.757 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.15 seconds