Wall clock time and date at job start Fri Jan 17 2020 01:17:48 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21917 * 1 3 3 O 1.21924 * 120.00056 * 2 1 4 4 C 1.50693 * 120.00153 * 179.97438 * 2 1 3 5 5 N 1.46899 * 109.47198 * 19.05013 * 4 2 1 6 6 H 1.00904 * 109.47046 * 306.13189 * 5 4 2 7 7 H 1.00900 * 109.47766 * 186.13633 * 5 4 2 8 8 C 1.46895 * 109.47488 * 66.12987 * 5 4 2 9 9 C 1.50696 * 109.47692 * 179.17715 * 8 5 4 10 10 C 1.37948 * 120.06431 * 99.48738 * 9 8 5 11 11 C 1.38396 * 120.12095 * 180.30339 * 10 9 8 12 12 C 1.38347 * 120.24681 * 359.44124 * 11 10 9 13 13 C 1.37995 * 120.11843 * 0.55778 * 12 11 10 14 14 C 1.39379 * 119.87989 * 359.72448 * 13 12 11 15 Xx 1.56996 * 120.12358 * 180.02562 * 14 13 12 16 15 O 1.41996 * 119.99912 * 188.26270 * 15 14 13 17 16 O 1.42004 * 119.99990 * 8.26138 * 15 14 13 18 17 C 1.50697 * 109.47487 * 259.04660 * 4 2 1 19 18 C 1.38324 * 119.87693 * 79.72606 * 18 4 2 20 19 C 1.38023 * 120.11791 * 179.76947 * 19 18 4 21 20 C 1.39332 * 119.87942 * 0.50476 * 20 19 18 22 21 C 1.48389 * 120.12056 * 179.72940 * 21 20 19 23 22 C 1.39336 * 120.12209 * 179.74639 * 22 21 20 24 23 C 1.38019 * 119.87720 * 179.76632 * 23 22 21 25 24 C 1.38317 * 120.12271 * 0.50455 * 24 23 22 26 25 C 1.38319 * 120.24213 * 359.74465 * 25 24 23 27 26 C 1.38018 * 120.12170 * 0.02562 * 26 25 24 28 27 C 1.39336 * 119.75719 * 359.74656 * 21 20 19 29 28 C 1.38018 * 119.87922 * 359.97438 * 28 21 20 30 29 H 1.09004 * 109.47445 * 139.04483 * 4 2 1 31 30 H 1.09005 * 109.47322 * 59.17278 * 8 5 4 32 31 H 1.09005 * 109.47009 * 299.17805 * 8 5 4 33 32 H 1.07995 * 119.94298 * 0.02562 * 10 9 8 34 33 H 1.08000 * 119.87625 * 179.70514 * 11 10 9 35 34 H 1.07996 * 119.94473 * 180.28047 * 12 11 10 36 35 H 1.08007 * 120.06548 * 179.69809 * 13 12 11 37 36 H 0.96703 * 113.99921 * 185.04491 * 16 15 14 38 37 H 0.96700 * 113.99959 * 180.02562 * 17 15 14 39 38 H 1.08000 * 119.94016 * 0.02562 * 19 18 4 40 39 H 1.08007 * 120.05389 * 180.23195 * 20 19 18 41 40 H 1.08003 * 120.05864 * 0.02562 * 23 22 21 42 41 H 1.08009 * 119.93895 * 180.24885 * 24 23 22 43 42 H 1.08000 * 119.87907 * 179.71886 * 25 24 23 44 43 H 1.08005 * 119.93900 * 179.97438 * 26 25 24 45 44 H 1.08001 * 120.06312 * 179.97438 * 27 26 25 46 45 H 1.08001 * 120.05766 * 179.97438 * 28 21 20 47 46 H 1.08005 * 119.93929 * 179.97438 * 29 28 21 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3050 0.0006 5 7 1.0838 -2.3839 -0.4510 6 1 0.2456 -2.3864 0.1108 7 1 1.5555 -3.2707 -0.3551 8 6 0.7283 -2.1682 -1.8599 9 6 -0.1672 -3.2857 -2.3289 10 6 -1.5325 -3.0981 -2.3894 11 6 -2.3566 -4.1257 -2.8140 12 6 -1.8160 -5.3421 -3.1910 13 6 -0.4516 -5.5407 -3.1344 14 6 0.3827 -4.5113 -2.7020 15 8 2.7665 -3.7498 -2.0330 16 8 2.5098 -5.9106 -3.1794 17 6 2.4577 -1.6045 1.3956 18 6 1.5869 -2.1392 2.3279 19 6 2.0271 -2.4199 3.6056 20 6 3.3484 -2.1538 3.9587 21 6 3.8257 -2.4479 5.3326 22 6 5.1484 -2.1867 5.6842 23 6 5.5857 -2.4576 6.9649 24 6 4.7164 -2.9972 7.8957 25 6 3.4036 -3.2632 7.5506 26 6 2.9544 -2.9918 6.2741 27 6 4.2198 -1.6103 3.0170 28 6 3.7706 -1.3389 1.7405 29 1 2.8265 -1.2320 -0.6731 30 1 1.6349 -2.1508 -2.4648 31 1 0.2057 -1.2169 -1.9612 32 1 -1.9596 -2.1492 -2.1006 33 1 -3.4254 -3.9761 -2.8553 34 1 -2.4632 -6.1391 -3.5259 35 1 -0.0308 -6.4923 -3.4243 36 1 3.7126 -3.9357 -2.1076 37 1 3.4717 -5.9565 -3.0915 38 1 0.5619 -2.3414 2.0543 39 1 1.3472 -2.8409 4.3316 40 1 5.8291 -1.7691 4.9570 41 1 6.6098 -2.2518 7.2397 42 1 5.0640 -3.2119 8.8954 43 1 2.7291 -3.6849 8.2811 44 1 1.9293 -3.2003 6.0055 45 1 5.2449 -1.4017 3.2856 46 1 4.4451 -0.9172 1.0100 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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) 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018613176.mol2 47 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 01:17:48 Heat of formation + Delta-G solvation = 145.919138 kcal Electronic energy + Delta-G solvation = -32025.798326 eV Core-core repulsion = 27584.225561 eV Total energy + Delta-G solvation = -4441.572765 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.158 amu Computer time = 2.72 seconds Orbital eigenvalues (eV) -42.70193 -41.28006 -40.53453 -39.06169 -38.32936 -34.83009 -34.45565 -33.54446 -33.46757 -32.86778 -32.68952 -32.54699 -31.53723 -30.80034 -28.16334 -27.23296 -24.62474 -24.59432 -24.16069 -23.38421 -22.52258 -21.87144 -20.98828 -19.54156 -19.36736 -18.50257 -17.74099 -17.69001 -17.36411 -17.01451 -16.58614 -16.49186 -16.32294 -16.05521 -15.60901 -15.40962 -15.33874 -15.27495 -15.06748 -14.96417 -14.91293 -14.83061 -14.50936 -14.31456 -14.29857 -14.04291 -13.75874 -13.59298 -13.33674 -13.32121 -12.61373 -12.45423 -12.05690 -11.72385 -11.67993 -11.40923 -11.34665 -11.29139 -10.84385 -10.32833 -10.04332 -9.90122 -9.80945 -9.63187 -9.52307 -8.87064 -6.71984 -3.56776 -1.30787 -1.03269 -0.43431 0.31921 0.45643 0.68352 0.97341 1.41091 1.97376 2.33941 2.47855 2.68236 2.78246 2.86189 3.00596 3.04010 3.05039 3.07083 3.25168 3.38121 3.53060 3.57368 3.70976 3.80317 3.83061 3.89317 3.99302 4.00382 4.04039 4.09971 4.12032 4.14247 4.22141 4.25800 4.27463 4.33084 4.40499 4.45717 4.46897 4.68036 4.73827 4.88862 4.94559 5.08321 5.21876 5.25132 5.35372 5.51806 5.57706 5.71364 5.82274 6.01611 6.08004 6.38674 8.34339 8.62347 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.671 6.671 2 C 0.500 3.500 3 O -0.629 6.629 4 C 0.001 3.999 5 N -0.472 5.472 6 H 0.416 0.584 7 H 0.419 0.581 8 C 0.048 3.952 9 C -0.127 4.127 10 C -0.050 4.050 11 C -0.105 4.105 12 C -0.051 4.051 13 C -0.112 4.112 14 C 0.322 3.678 15 O -0.721 6.721 16 O -0.609 6.609 17 C -0.096 4.096 18 C -0.117 4.117 19 C -0.103 4.103 20 C -0.033 4.033 21 C -0.051 4.051 22 C -0.108 4.108 23 C -0.117 4.117 24 C -0.116 4.116 25 C -0.118 4.118 26 C -0.109 4.109 27 C -0.104 4.104 28 C -0.080 4.080 29 H 0.138 0.862 30 H 0.158 0.842 31 H 0.152 0.848 32 H 0.182 0.818 33 H 0.168 0.832 34 H 0.174 0.826 35 H 0.180 0.820 36 H 0.344 0.656 37 H 0.349 0.651 38 H 0.121 0.879 39 H 0.132 0.868 40 H 0.127 0.873 41 H 0.126 0.874 42 H 0.124 0.876 43 H 0.126 0.874 44 H 0.125 0.875 45 H 0.133 0.867 46 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.782 -13.013 -2.970 14.546 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 -0.587 6.587 2 C 0.330 3.670 3 O -0.538 6.538 4 C -0.105 4.105 5 N 0.033 4.967 6 H 0.249 0.751 7 H 0.255 0.745 8 C -0.074 4.074 9 C -0.128 4.128 10 C -0.068 4.068 11 C -0.122 4.122 12 C -0.069 4.069 13 C -0.130 4.130 14 C 0.310 3.690 15 O -0.553 6.553 16 O -0.439 6.439 17 C -0.097 4.097 18 C -0.135 4.135 19 C -0.121 4.121 20 C -0.033 4.033 21 C -0.051 4.051 22 C -0.126 4.126 23 C -0.135 4.135 24 C -0.134 4.134 25 C -0.136 4.136 26 C -0.127 4.127 27 C -0.121 4.121 28 C -0.099 4.099 29 H 0.156 0.844 30 H 0.176 0.824 31 H 0.170 0.830 32 H 0.199 0.801 33 H 0.185 0.815 34 H 0.191 0.809 35 H 0.197 0.803 36 H 0.182 0.818 37 H 0.186 0.814 38 H 0.139 0.861 39 H 0.150 0.850 40 H 0.144 0.856 41 H 0.144 0.856 42 H 0.142 0.858 43 H 0.144 0.856 44 H 0.143 0.857 45 H 0.151 0.849 46 H 0.152 0.848 Dipole moment (debyes) X Y Z Total from point charges -7.280 -12.175 -3.171 14.536 hybrid contribution 2.339 -0.912 0.230 2.521 sum -4.942 -13.087 -2.941 14.295 Atomic orbital electron populations 1.90790 1.16017 1.88574 1.63326 1.17858 0.86416 0.84616 0.78145 1.90890 1.73279 1.30443 1.59171 1.24120 0.97701 0.92666 0.95996 1.44079 1.18978 1.18765 1.14888 0.75124 0.74493 1.22490 1.04262 0.99371 0.81254 1.20378 0.93242 0.92635 1.06549 1.21758 0.86956 1.01937 0.96144 1.21919 1.02845 0.91942 0.95513 1.21633 0.89541 0.99093 0.96588 1.21896 0.89790 1.01678 0.99611 1.29012 0.44344 0.92728 1.02937 1.93098 1.24966 1.50499 1.86728 1.93438 1.25363 1.40792 1.84289 1.19321 0.94902 1.02142 0.93313 1.20766 0.98422 1.00521 0.93825 1.21128 0.95137 0.99873 0.95948 1.18863 0.93654 0.98228 0.92555 1.18760 0.93992 1.00030 0.92346 1.21278 0.94938 0.99558 0.96803 1.21155 1.00069 0.98995 0.93291 1.21299 0.93805 0.98557 0.99717 1.21141 0.96130 1.00022 0.96293 1.21246 0.99458 0.98734 0.93236 1.21263 1.00040 0.98296 0.92537 1.20899 0.94389 0.97595 0.96987 0.84387 0.82422 0.82991 0.80052 0.81491 0.80867 0.80309 0.81825 0.81448 0.86145 0.85046 0.85563 0.85593 0.85765 0.85644 0.85688 0.84913 0.84842 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 28. 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 -0.67 -6.79 15.80 -20.22 -0.32 -7.11 16 2 C 0.50 4.53 6.46 36.00 0.23 4.76 16 3 O -0.63 -9.63 18.00 -20.23 -0.36 -9.99 16 4 C 0.00 0.00 2.51 -70.02 -0.18 -0.17 16 5 N -0.47 2.06 1.06 -110.46 -0.12 1.95 16 6 H 0.42 -2.38 6.52 -39.29 -0.26 -2.64 16 7 H 0.42 -2.40 6.59 -39.29 -0.26 -2.66 16 8 C 0.05 -0.22 4.29 -4.98 -0.02 -0.24 16 9 C -0.13 0.86 5.38 -104.29 -0.56 0.30 16 10 C -0.05 0.43 9.66 -39.63 -0.38 0.05 16 11 C -0.10 1.04 10.04 -39.48 -0.40 0.64 16 12 C -0.05 0.49 10.03 -39.63 -0.40 0.09 16 13 C -0.11 0.80 9.76 -39.25 -0.38 0.41 16 14 C 0.32 -1.65 9.74 -38.72 -0.38 -2.03 16 15 O -0.72 0.88 12.17 -57.73 -0.70 0.17 16 16 O -0.61 -1.04 17.28 -57.73 -1.00 -2.03 16 17 C -0.10 -0.16 4.82 -104.56 -0.50 -0.66 16 18 C -0.12 -0.05 9.29 -39.63 -0.37 -0.42 16 19 C -0.10 -0.09 9.43 -39.25 -0.37 -0.46 16 20 C -0.03 -0.06 5.88 -104.90 -0.62 -0.68 16 21 C -0.05 -0.10 5.88 -104.90 -0.62 -0.71 16 22 C -0.11 -0.15 9.43 -39.25 -0.37 -0.52 16 23 C -0.12 -0.10 10.03 -39.63 -0.40 -0.49 16 24 C -0.12 -0.07 10.04 -39.52 -0.40 -0.47 16 25 C -0.12 -0.07 10.03 -39.63 -0.40 -0.47 16 26 C -0.11 -0.12 9.43 -39.25 -0.37 -0.49 16 27 C -0.10 -0.18 9.43 -39.25 -0.37 -0.55 16 28 C -0.08 -0.17 9.65 -39.63 -0.38 -0.55 16 29 H 0.14 0.09 7.91 -51.93 -0.41 -0.32 16 30 H 0.16 -0.53 6.03 -51.93 -0.31 -0.84 16 31 H 0.15 -0.46 6.33 -51.93 -0.33 -0.79 16 32 H 0.18 -1.72 8.04 -52.49 -0.42 -2.14 16 33 H 0.17 -1.98 8.06 -52.49 -0.42 -2.40 16 34 H 0.17 -2.08 8.06 -52.49 -0.42 -2.50 16 35 H 0.18 -1.22 7.80 -52.48 -0.41 -1.63 16 36 H 0.34 -0.54 8.91 45.56 0.41 -0.14 16 37 H 0.35 -0.15 8.91 45.56 0.41 0.26 16 38 H 0.12 -0.28 6.76 -52.49 -0.36 -0.64 16 39 H 0.13 -0.16 6.21 -52.48 -0.33 -0.48 16 40 H 0.13 -0.03 6.21 -52.48 -0.33 -0.36 16 41 H 0.13 -0.13 8.06 -52.48 -0.42 -0.55 16 42 H 0.12 -0.15 8.06 -52.49 -0.42 -0.57 16 43 H 0.13 -0.16 8.06 -52.48 -0.42 -0.59 16 44 H 0.13 -0.10 6.21 -52.49 -0.33 -0.43 16 45 H 0.13 -0.01 6.21 -52.49 -0.33 -0.33 16 46 H 0.13 0.15 8.03 -52.48 -0.42 -0.27 16 LS Contribution 382.48 15.07 5.76 5.76 Total: 0.00 -23.78 382.48 -10.14 -33.92 By element: Atomic # 1 Polarization: -14.24 SS G_CDS: -5.78 Total: -20.02 kcal Atomic # 6 Polarization: 4.97 SS G_CDS: -7.62 Total: -2.65 kcal Atomic # 7 Polarization: 2.06 SS G_CDS: -0.12 Total: 1.95 kcal Atomic # 8 Polarization: -16.58 SS G_CDS: -2.38 Total: -18.96 kcal Total LS contribution 5.76 Total: 5.76 kcal Total: -23.78 -10.14 -33.92 kcal The number of atoms in the molecule is 46 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. REAL300018613176.mol2 47 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 179.842 kcal (2) G-P(sol) polarization free energy of solvation -23.782 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 156.060 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.141 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -33.923 kcal (6) G-S(sol) free energy of system = (1) + (5) 145.919 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.72 seconds