Wall clock time and date at job start Fri Jan 17 2020 00:17:11 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 1.21930 * 1 3 3 O 1.21921 * 120.00341 * 2 1 4 4 C 1.50705 * 119.99810 * 179.97438 * 2 1 3 5 5 N 1.46499 * 109.47187 * 0.02562 * 4 2 1 6 6 C 1.35309 * 125.87027 * 124.97249 * 5 4 2 7 7 C 1.35353 * 106.17498 * 179.97438 * 6 5 4 8 8 C 1.50706 * 126.75076 * 179.97438 * 7 6 5 9 9 C 1.52996 * 109.46816 * 124.99944 * 8 7 6 10 10 N 1.46900 * 109.47098 * 179.97438 * 9 8 7 11 11 H 1.00892 * 109.47317 * 300.00320 * 10 9 8 12 12 H 1.00900 * 109.46847 * 60.00152 * 10 9 8 13 13 C 1.46898 * 109.47374 * 179.97438 * 10 9 8 14 14 C 1.50696 * 109.47417 * 180.02562 * 13 10 9 15 15 C 1.38353 * 119.93906 * 269.72684 * 14 13 10 16 16 C 1.38390 * 120.24744 * 179.76140 * 15 14 13 17 17 C 1.37955 * 120.11814 * 0.51463 * 16 15 14 18 18 C 1.39411 * 119.87985 * 359.73773 * 17 16 15 19 Xx 1.56997 * 120.12339 * 179.97438 * 18 17 16 20 19 O 1.41999 * 120.00306 * 180.02562 * 19 18 17 21 20 O 1.42003 * 119.99941 * 0.02562 * 19 18 17 22 21 C 1.37998 * 119.94367 * 89.99567 * 14 13 10 23 22 N 1.33775 * 106.49785 * 359.97438 * 7 6 5 24 23 N 1.28637 * 108.88137 * 0.02562 * 23 7 6 25 24 H 1.08997 * 109.46896 * 240.00106 * 4 2 1 26 25 H 1.09007 * 109.46895 * 120.00212 * 4 2 1 27 26 H 1.08002 * 126.91313 * 0.02562 * 6 5 4 28 27 H 1.08997 * 109.46870 * 244.99788 * 8 7 6 29 28 H 1.09004 * 109.46999 * 5.00398 * 8 7 6 30 29 H 1.09009 * 109.47321 * 300.00034 * 9 8 7 31 30 H 1.09003 * 109.47413 * 60.00146 * 9 8 7 32 31 H 1.09001 * 109.46958 * 300.00238 * 13 10 9 33 32 H 1.09003 * 109.47228 * 60.00147 * 13 10 9 34 33 H 1.08001 * 119.87352 * 359.97438 * 15 14 13 35 34 H 1.08003 * 119.94203 * 180.23226 * 16 15 14 36 35 H 1.08001 * 120.06003 * 179.76511 * 17 16 15 37 36 H 0.96697 * 114.00143 * 180.02562 * 20 19 18 38 37 H 0.96700 * 113.99674 * 180.02562 * 21 19 18 39 38 H 1.08002 * 120.05804 * 359.96400 * 22 14 13 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 1.2193 0.0000 0.0000 3 8 1.8290 1.0558 0.0000 4 6 1.9728 -1.3052 0.0006 5 7 1.0208 -2.4187 0.0005 6 6 0.9836 -3.4299 -0.8978 7 6 -0.0431 -4.2288 -0.5239 8 6 -0.4963 -5.4936 -1.2065 9 6 -0.5108 -6.6417 -0.1953 10 7 -0.9532 -7.8745 -0.8605 11 1 -1.8818 -7.7417 -1.2320 12 1 -0.3186 -8.0970 -1.6128 13 6 -0.9666 -8.9770 0.1102 14 6 -1.4197 -10.2418 -0.5724 15 6 -2.7644 -10.5663 -0.6029 16 6 -3.1881 -11.7237 -1.2322 17 6 -2.2695 -12.5661 -1.8237 18 6 -0.9128 -12.2468 -1.7914 19 8 1.5188 -12.8742 -2.4273 20 8 -0.2938 -14.3927 -3.1038 21 6 -0.4923 -11.0772 -1.1609 22 7 -0.5763 -3.6748 0.5708 23 7 0.0765 -2.6036 0.8554 24 1 2.5994 -1.3625 0.8906 25 1 2.5995 -1.3633 -0.8894 26 1 1.6413 -3.5716 -1.7426 27 1 -1.4994 -5.3503 -1.6081 28 1 0.1896 -5.7338 -2.0190 29 1 0.4924 -6.7850 0.2063 30 1 -1.1966 -6.4016 0.6172 31 1 0.0368 -9.1203 0.5110 32 1 -1.6518 -8.7370 0.9232 33 1 -3.4863 -9.9120 -0.1369 34 1 -4.2393 -11.9703 -1.2564 35 1 -2.6009 -13.4710 -2.3113 36 1 2.0876 -13.5213 -2.8663 37 1 0.4241 -14.9154 -3.4865 38 1 0.5574 -10.8249 -1.1332 There are 56 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 56 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=WATER REAL300018471102.mol2 39 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 00:17:11 Heat of formation + Delta-G solvation = 148.733722 kcal Electronic energy + Delta-G solvation = -23627.366460 eV Core-core repulsion = 19630.768713 eV Total energy + Delta-G solvation = -3996.597746 eV No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 293.143 amu Computer time = 0.82 seconds Orbital eigenvalues (eV) -44.14432 -41.83874 -40.03282 -39.80059 -35.84750 -35.10047 -34.41209 -33.19469 -33.07720 -32.59105 -32.23509 -30.29671 -29.17682 -27.23230 -24.96743 -24.01738 -23.37162 -22.93690 -22.11260 -20.43530 -19.92851 -18.39032 -18.06725 -17.73504 -17.30492 -17.25696 -16.88473 -16.30923 -15.95378 -15.87828 -15.76515 -15.67865 -15.35682 -15.15448 -14.99879 -14.70050 -14.42002 -14.21016 -13.71200 -13.64016 -13.31541 -13.21315 -12.74283 -12.50434 -12.27894 -11.66281 -11.37628 -11.29892 -11.26268 -10.83571 -10.76642 -10.61921 -10.48839 -10.27250 -10.07021 -9.81897 -6.65696 -2.84779 -0.75112 -0.56428 0.80640 1.09498 1.56977 1.66490 1.93825 2.54303 2.71687 2.85235 3.02343 3.17831 3.40874 3.45386 3.48216 3.55775 3.67506 3.72665 3.84441 3.96891 4.05648 4.09839 4.20132 4.22888 4.28153 4.38320 4.51515 4.60699 4.63688 4.67989 4.77975 4.84987 4.89612 5.02049 5.13800 5.14506 5.43040 5.65929 6.27370 6.46310 7.67586 7.76713 8.01157 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.710 6.710 2 C 0.462 3.538 3 O -0.730 6.730 4 C 0.060 3.940 5 N -0.268 5.268 6 C -0.056 4.056 7 C -0.038 4.038 8 C -0.047 4.047 9 C 0.016 3.984 10 N -0.491 5.491 11 H 0.448 0.552 12 H 0.443 0.557 13 C 0.056 3.944 14 C -0.074 4.074 15 C -0.045 4.045 16 C -0.054 4.054 17 C -0.103 4.103 18 C 0.302 3.698 19 O -0.737 6.737 20 O -0.761 6.761 21 C -0.083 4.083 22 N -0.298 5.298 23 N -0.122 5.122 24 H 0.118 0.882 25 H 0.150 0.850 26 H 0.227 0.773 27 H 0.117 0.883 28 H 0.136 0.864 29 H 0.142 0.858 30 H 0.140 0.860 31 H 0.163 0.837 32 H 0.191 0.809 33 H 0.227 0.773 34 H 0.204 0.796 35 H 0.157 0.843 36 H 0.336 0.664 37 H 0.332 0.668 38 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.863 -34.091 -2.167 36.161 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 -0.625 6.625 2 C 0.299 3.701 3 O -0.648 6.648 4 C -0.063 4.063 5 N -0.060 5.060 6 C -0.208 4.208 7 C -0.179 4.179 8 C -0.086 4.086 9 C -0.107 4.107 10 N 0.015 4.985 11 H 0.284 0.716 12 H 0.278 0.722 13 C -0.065 4.065 14 C -0.075 4.075 15 C -0.063 4.063 16 C -0.071 4.071 17 C -0.121 4.121 18 C 0.296 3.704 19 O -0.569 6.569 20 O -0.592 6.592 21 C -0.100 4.100 22 N -0.163 5.163 23 N -0.101 5.101 24 H 0.136 0.864 25 H 0.167 0.833 26 H 0.244 0.756 27 H 0.135 0.865 28 H 0.154 0.846 29 H 0.160 0.840 30 H 0.158 0.842 31 H 0.181 0.819 32 H 0.208 0.792 33 H 0.244 0.756 34 H 0.220 0.780 35 H 0.175 0.825 36 H 0.171 0.829 37 H 0.166 0.834 38 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges -13.702 -32.144 0.103 34.943 hybrid contribution 2.794 -1.837 -2.652 4.268 sum -10.908 -33.981 -2.549 35.780 Atomic orbital electron populations 1.90705 1.19327 1.90913 1.61598 1.19150 0.86680 0.88086 0.76158 1.90718 1.74346 1.35964 1.63792 1.23078 0.90932 0.84907 1.07429 1.47089 1.21628 1.18325 1.18950 1.24430 1.05614 0.90629 1.00150 1.22362 0.96257 1.02275 0.97040 1.20350 1.06174 0.85257 0.96863 1.23514 1.08441 0.80999 0.97788 1.43922 1.22752 1.13215 1.18565 0.71631 0.72219 1.22726 1.12707 0.79247 0.91849 1.19728 0.90750 0.96657 1.00324 1.22561 0.95822 0.95701 0.92171 1.21953 0.99698 0.91683 0.93775 1.22314 0.86476 1.03771 0.99546 1.28681 0.67545 0.77004 0.97147 1.93291 1.36204 1.46639 1.80802 1.93371 1.31045 1.52387 1.82431 1.22037 1.05888 0.88081 0.94018 1.74885 1.22211 1.02981 1.16220 1.78510 1.00223 1.13715 1.17658 0.86385 0.83270 0.75649 0.86524 0.84561 0.83971 0.84198 0.81908 0.79160 0.75633 0.77962 0.82547 0.82919 0.83391 0.79268 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 -0.71 -36.18 16.57 19.02 0.32 -35.86 16 2 C 0.46 20.04 8.07 71.24 0.57 20.62 16 3 O -0.73 -38.03 18.00 19.05 0.34 -37.69 16 4 C 0.06 1.32 7.02 85.63 0.60 1.92 16 5 N -0.27 -4.20 3.20 -351.46 -1.12 -5.32 16 6 C -0.06 0.05 11.49 83.49 0.96 1.00 16 7 C -0.04 0.33 6.50 41.60 0.27 0.60 16 8 C -0.05 1.57 6.02 29.85 0.18 1.75 16 9 C 0.02 -0.74 5.35 86.30 0.46 -0.28 16 10 N -0.49 28.82 1.74 -517.93 -0.90 27.91 16 11 H 0.45 -28.60 8.67 -89.70 -0.78 -29.38 16 12 H 0.44 -27.30 8.66 -89.69 -0.78 -28.07 16 13 C 0.06 -3.16 5.50 85.56 0.47 -2.69 16 14 C -0.07 3.43 5.35 -19.90 -0.11 3.33 16 15 C -0.05 2.09 9.70 22.33 0.22 2.31 16 16 C -0.05 1.97 10.03 22.24 0.22 2.19 16 17 C -0.10 2.40 9.75 22.49 0.22 2.62 16 18 C 0.30 -5.35 9.80 22.82 0.22 -5.13 16 19 O -0.74 -5.20 17.25 -127.47 -2.20 -7.39 16 20 O -0.76 -8.92 17.25 -127.47 -2.20 -11.12 16 21 C -0.08 2.70 9.40 22.48 0.21 2.91 16 22 N -0.30 -1.79 12.40 -48.59 -0.60 -2.39 16 23 N -0.12 -2.50 12.13 37.02 0.45 -2.05 16 24 H 0.12 2.16 8.14 -2.39 -0.02 2.14 16 25 H 0.15 1.87 8.07 -2.38 -0.02 1.85 16 26 H 0.23 -2.57 8.06 -2.91 -0.02 -2.59 16 27 H 0.12 -4.11 8.14 -2.39 -0.02 -4.13 16 28 H 0.14 -5.44 8.12 -2.39 -0.02 -5.46 16 29 H 0.14 -6.51 8.14 -2.38 -0.02 -6.53 16 30 H 0.14 -6.07 8.14 -2.39 -0.02 -6.09 16 31 H 0.16 -9.17 8.08 -2.39 -0.02 -9.18 16 32 H 0.19 -11.53 8.08 -2.39 -0.02 -11.55 16 33 H 0.23 -12.55 8.06 -2.91 -0.02 -12.57 16 34 H 0.20 -8.11 8.06 -2.91 -0.02 -8.14 16 35 H 0.16 -2.63 7.77 -2.91 -0.02 -2.65 16 36 H 0.34 2.17 8.90 -74.06 -0.66 1.51 16 37 H 0.33 3.25 8.90 -74.06 -0.66 2.59 16 38 H 0.19 -6.19 7.77 -2.91 -0.02 -6.21 16 Total: 0.00 -162.67 342.29 -4.56 -167.23 By element: Atomic # 1 Polarization: -121.32 SS G_CDS: -3.14 Total: -124.47 kcal Atomic # 6 Polarization: 26.65 SS G_CDS: 4.50 Total: 31.16 kcal Atomic # 7 Polarization: 20.33 SS G_CDS: -2.18 Total: 18.15 kcal Atomic # 8 Polarization: -88.33 SS G_CDS: -3.74 Total: -92.07 kcal Total: -162.67 -4.56 -167.23 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. REAL300018471102.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 315.964 kcal (2) G-P(sol) polarization free energy of solvation -162.672 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 153.291 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.558 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -167.230 kcal (6) G-S(sol) free energy of system = (1) + (5) 148.734 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.82 seconds