Wall clock time and date at job start Fri Jan 17 2020 01:20:29 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 1.21930 * 1 3 3 O 1.21918 * 120.00104 * 2 1 4 4 C 1.50697 * 119.99938 * 179.97438 * 2 1 3 5 5 C 1.53003 * 112.82657 * 281.09180 * 4 2 1 6 6 N 1.46904 * 109.46583 * 48.91331 * 5 4 2 7 7 H 1.00897 * 109.47408 * 299.99309 * 6 5 4 8 8 H 1.00896 * 109.47705 * 60.00329 * 6 5 4 9 9 C 1.46902 * 109.46652 * 179.97438 * 6 5 4 10 10 C 1.50703 * 109.47329 * 179.97438 * 9 6 5 11 11 C 1.37955 * 120.05870 * 259.73173 * 10 9 6 12 12 C 1.38389 * 120.11638 * 179.72003 * 11 10 9 13 13 C 1.38349 * 120.24712 * 0.54937 * 12 11 10 14 14 C 1.37993 * 120.12114 * 359.72720 * 13 12 11 15 15 C 1.39375 * 119.87502 * 359.97438 * 14 13 12 16 Xx 1.56998 * 120.12125 * 180.02562 * 15 14 13 17 16 O 1.41996 * 120.00124 * 179.97438 * 16 15 14 18 17 O 1.42004 * 119.99899 * 359.97438 * 16 15 14 19 18 C 1.53950 * 113.57704 * 150.00229 * 4 2 1 20 19 C 1.52917 * 86.78481 * 220.58689 * 19 4 2 21 20 C 1.52907 * 121.13500 * 259.18681 * 20 19 4 22 21 C 1.53951 * 86.77862 * 209.37544 * 21 20 19 23 22 C 1.52903 * 121.14033 * 150.61779 * 20 19 4 24 23 C 1.52910 * 88.03725 * 24.89796 * 20 19 4 25 24 H 1.09000 * 109.46752 * 168.90904 * 5 4 2 26 25 H 1.08995 * 109.46933 * 288.90964 * 5 4 2 27 26 H 1.08996 * 109.47514 * 300.00000 * 9 6 5 28 27 H 1.09007 * 109.47065 * 59.99968 * 9 6 5 29 28 H 1.08000 * 119.93906 * 359.97438 * 11 10 9 30 29 H 1.08005 * 119.87484 * 180.27386 * 12 11 10 31 30 H 1.08003 * 119.94086 * 179.74664 * 13 12 11 32 31 H 1.07994 * 120.06367 * 179.97438 * 14 13 12 33 32 H 0.96704 * 113.99857 * 180.02562 * 17 16 15 34 33 H 0.96697 * 113.99925 * 179.97438 * 18 16 15 35 34 H 1.09001 * 113.66397 * 106.11736 * 19 4 2 36 35 H 1.08993 * 113.66613 * 335.05786 * 19 4 2 37 36 H 1.08995 * 113.66604 * 323.84486 * 21 20 19 38 37 H 1.08996 * 113.66613 * 94.90557 * 21 20 19 39 38 H 1.09000 * 113.58140 * 270.13184 * 22 21 20 40 39 H 1.08998 * 113.65170 * 139.34675 * 22 21 20 41 40 H 1.08999 * 113.66373 * 265.09616 * 23 20 19 42 41 H 1.09000 * 113.66011 * 36.14689 * 23 20 19 43 42 H 1.09007 * 113.66009 * 89.57273 * 24 20 19 44 43 H 1.09002 * 113.66292 * 220.62357 * 24 20 19 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 1.8289 1.0558 0.0000 4 6 1.9728 -1.3051 0.0006 5 6 2.0346 -1.9542 1.3847 6 7 0.6889 -1.9814 1.9732 7 1 0.3402 -1.0385 2.0593 8 1 0.0725 -2.5150 1.3788 9 6 0.7481 -2.6051 3.3019 10 6 -0.6323 -2.6325 3.9060 11 6 -0.9956 -1.6870 4.8426 12 6 -2.2648 -1.7076 5.3939 13 6 -3.1721 -2.6820 5.0180 14 6 -2.8174 -3.6361 4.0863 15 6 -1.5426 -3.6164 3.5232 16 8 0.1661 -4.6759 1.8898 17 8 -2.0622 -5.7004 2.0749 18 6 3.3389 -1.2277 -0.7049 19 6 3.0162 -2.6017 -1.2934 20 6 3.6198 -3.8764 -0.7026 21 6 3.5244 -4.4739 -2.1182 22 6 3.5721 -3.0305 -2.6517 23 6 1.5339 -2.2721 -1.1140 24 1 2.4112 -2.9728 1.2918 25 1 2.7005 -1.3777 2.0269 26 1 1.1246 -3.6237 3.2087 27 1 1.4141 -2.0290 3.9444 28 1 -0.2896 -0.9270 5.1431 29 1 -2.5465 -0.9628 6.1236 30 1 -4.1599 -2.6959 5.4544 31 1 -3.5263 -4.3965 3.7938 32 1 0.3252 -5.3808 1.2471 33 1 -1.7200 -6.3210 1.4170 34 1 4.1863 -1.2335 -0.0193 35 1 3.4016 -0.4360 -1.4513 36 1 4.6430 -3.7524 -0.3482 37 1 2.9749 -4.3695 0.0247 38 1 2.5795 -4.9803 -2.3150 39 1 4.3912 -5.0717 -2.3999 40 1 2.8892 -2.8479 -3.4813 41 1 4.5820 -2.6687 -2.8450 42 1 1.0892 -1.7737 -1.9755 43 1 0.9392 -3.1122 -0.7553 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300018642129.mol2 44 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 01:20:29 Heat of formation + Delta-G solvation = 132.564324 kcal Electronic energy + Delta-G solvation = -26819.722252 eV Core-core repulsion = 22991.389602 eV Total energy + Delta-G solvation = -3828.332650 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.173 amu Computer time = 1.57 seconds Orbital eigenvalues (eV) -42.79961 -41.63056 -40.09746 -38.44349 -35.63419 -34.17998 -33.88695 -33.57154 -32.93147 -32.75603 -29.45084 -27.48710 -26.62813 -26.49423 -25.07498 -24.66609 -23.56328 -22.30005 -20.47855 -19.64300 -18.82975 -18.46138 -17.99291 -17.47190 -17.43022 -16.69794 -16.44205 -16.20294 -16.17587 -15.73690 -15.48979 -15.35489 -15.05203 -14.83733 -14.77031 -14.44794 -14.10246 -13.96093 -13.89839 -13.53477 -13.43859 -13.25293 -12.85529 -12.57542 -11.91138 -11.79095 -11.55454 -11.50374 -11.41751 -11.34439 -11.08977 -10.95940 -10.78315 -10.36725 -9.37139 -9.24039 -8.70310 -6.76235 -3.62437 -1.37838 -1.08986 0.62174 1.34737 1.81612 2.15615 2.55688 2.61740 2.73898 2.90432 2.97275 2.99134 3.11697 3.24097 3.38830 3.54378 3.58237 3.66797 3.69586 3.74481 3.74689 3.87036 3.93993 3.99947 4.05761 4.09698 4.15377 4.21085 4.32806 4.37775 4.58841 4.71318 4.83364 4.85308 4.96529 4.98862 5.07051 5.17378 5.20735 5.29069 5.48416 5.59010 5.76923 6.02721 6.32701 8.79484 9.14457 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.692 6.692 2 C 0.494 3.506 3 O -0.659 6.659 4 C -0.186 4.186 5 C 0.038 3.962 6 N -0.491 5.491 7 H 0.428 0.572 8 H 0.434 0.566 9 C 0.043 3.957 10 C -0.132 4.132 11 C -0.056 4.056 12 C -0.103 4.103 13 C -0.047 4.047 14 C -0.110 4.110 15 C 0.323 3.677 16 O -0.721 6.721 17 O -0.599 6.599 18 C -0.080 4.080 19 C -0.115 4.115 20 C -0.119 4.119 21 C -0.138 4.138 22 C -0.128 4.128 23 C -0.085 4.085 24 H 0.124 0.876 25 H 0.121 0.879 26 H 0.166 0.834 27 H 0.137 0.863 28 H 0.176 0.824 29 H 0.168 0.832 30 H 0.175 0.825 31 H 0.181 0.819 32 H 0.342 0.658 33 H 0.350 0.650 34 H 0.066 0.934 35 H 0.096 0.904 36 H 0.084 0.916 37 H 0.064 0.936 38 H 0.078 0.922 39 H 0.066 0.934 40 H 0.068 0.932 41 H 0.083 0.917 42 H 0.092 0.908 43 H 0.064 0.936 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.915 -7.973 14.337 16.662 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 -0.609 6.609 2 C 0.328 3.672 3 O -0.571 6.571 4 C -0.189 4.189 5 C -0.084 4.084 6 N 0.012 4.988 7 H 0.263 0.737 8 H 0.271 0.729 9 C -0.079 4.079 10 C -0.133 4.133 11 C -0.074 4.074 12 C -0.121 4.121 13 C -0.065 4.065 14 C -0.127 4.127 15 C 0.311 3.689 16 O -0.553 6.553 17 O -0.429 6.429 18 C -0.118 4.118 19 C -0.115 4.115 20 C -0.156 4.156 21 C -0.175 4.175 22 C -0.166 4.166 23 C -0.122 4.122 24 H 0.142 0.858 25 H 0.139 0.861 26 H 0.183 0.817 27 H 0.155 0.845 28 H 0.193 0.807 29 H 0.185 0.815 30 H 0.192 0.808 31 H 0.198 0.802 32 H 0.180 0.820 33 H 0.187 0.813 34 H 0.085 0.915 35 H 0.115 0.885 36 H 0.102 0.898 37 H 0.083 0.917 38 H 0.097 0.903 39 H 0.085 0.915 40 H 0.087 0.913 41 H 0.101 0.899 42 H 0.111 0.889 43 H 0.082 0.918 Dipole moment (debyes) X Y Z Total from point charges -3.217 -6.719 15.433 17.137 hybrid contribution 0.356 -1.761 -1.711 2.481 sum -2.861 -8.480 13.722 16.382 Atomic orbital electron populations 1.90727 1.17155 1.90059 1.63003 1.18006 0.86125 0.85482 0.77633 1.90779 1.73703 1.33024 1.59572 1.23706 1.02282 1.02166 0.90719 1.23323 0.80721 1.06507 0.97889 1.44223 1.19119 1.20559 1.14884 0.73688 0.72929 1.22526 0.95128 1.06961 0.83287 1.20209 0.96642 0.94935 1.01551 1.21583 0.98200 0.95130 0.92470 1.21881 0.92337 0.98584 0.99288 1.21650 1.01715 0.90546 0.92587 1.21909 0.94496 1.01282 0.95022 1.28910 0.90773 0.71860 0.77378 1.93120 1.43833 1.53162 1.65195 1.93439 1.33121 1.51169 1.65150 1.22500 0.93957 0.96252 0.99106 1.22652 0.96781 0.94680 0.97426 1.22716 1.00732 0.95250 0.96886 1.22791 1.02025 0.96594 0.96132 1.22737 1.01462 0.95877 0.96504 1.22522 0.93980 0.97080 0.98649 0.85831 0.86125 0.81663 0.84506 0.80662 0.81495 0.80775 0.80186 0.82022 0.81270 0.91505 0.88511 0.89784 0.91734 0.90289 0.91497 0.91305 0.89872 0.88911 0.91754 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 25. 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 -0.69 -9.01 16.72 -20.23 -0.34 -9.35 16 2 C 0.49 5.42 6.11 36.00 0.22 5.64 16 3 O -0.66 -10.79 17.40 -20.22 -0.35 -11.14 16 4 C -0.19 -0.58 1.02 -154.68 -0.16 -0.74 16 5 C 0.04 -0.14 4.78 -3.82 -0.02 -0.15 16 6 N -0.49 2.84 1.36 -115.05 -0.16 2.69 16 7 H 0.43 -1.90 6.80 -39.29 -0.27 -2.17 16 8 H 0.43 -1.82 6.96 -39.29 -0.27 -2.09 16 9 C 0.04 -0.39 4.64 -4.97 -0.02 -0.42 16 10 C -0.13 1.13 5.38 -104.29 -0.56 0.56 16 11 C -0.06 0.58 9.66 -39.63 -0.38 0.20 16 12 C -0.10 1.08 10.04 -39.48 -0.40 0.68 16 13 C -0.05 0.46 10.03 -39.63 -0.40 0.06 16 14 C -0.11 0.78 9.75 -39.25 -0.38 0.39 16 15 C 0.32 -1.81 9.76 -38.73 -0.38 -2.19 16 16 O -0.72 1.79 12.35 -57.73 -0.71 1.07 16 17 O -0.60 -0.82 17.25 -57.73 -1.00 -1.82 16 18 C -0.08 -0.29 6.65 -26.28 -0.17 -0.46 16 19 C -0.12 -0.15 0.97 -154.71 -0.15 -0.30 16 20 C -0.12 0.11 6.91 -26.28 -0.18 -0.07 16 21 C -0.14 -0.01 8.08 -25.75 -0.21 -0.21 16 22 C -0.13 -0.20 7.84 -26.29 -0.21 -0.41 16 23 C -0.08 -0.24 6.86 -26.28 -0.18 -0.42 16 24 H 0.12 -0.65 5.76 -51.93 -0.30 -0.95 16 25 H 0.12 -0.65 8.14 -51.93 -0.42 -1.07 16 26 H 0.17 -1.33 5.78 -51.93 -0.30 -1.63 16 27 H 0.14 -1.73 8.00 -51.93 -0.42 -2.14 16 28 H 0.18 -2.29 8.03 -52.49 -0.42 -2.71 16 29 H 0.17 -2.07 8.06 -52.48 -0.42 -2.49 16 30 H 0.18 -2.08 8.06 -52.48 -0.42 -2.50 16 31 H 0.18 -1.20 7.77 -52.49 -0.41 -1.61 16 32 H 0.34 -0.88 8.90 45.56 0.41 -0.48 16 33 H 0.35 -0.28 8.90 45.56 0.41 0.12 16 34 H 0.07 0.13 8.10 -51.93 -0.42 -0.29 16 35 H 0.10 0.67 7.97 -51.93 -0.41 0.26 16 36 H 0.08 -0.11 8.14 -51.93 -0.42 -0.53 16 37 H 0.06 -0.14 7.04 -51.93 -0.37 -0.51 16 38 H 0.08 0.00 8.14 -51.93 -0.42 -0.42 16 39 H 0.07 -0.01 8.14 -51.93 -0.42 -0.44 16 40 H 0.07 0.16 8.14 -51.93 -0.42 -0.27 16 41 H 0.08 0.12 8.14 -51.93 -0.42 -0.30 16 42 H 0.09 0.54 8.09 -51.92 -0.42 0.12 16 43 H 0.06 0.05 8.02 -51.93 -0.42 -0.36 16 LS Contribution 344.67 15.07 5.19 5.19 Total: 0.00 -25.72 344.67 -7.93 -33.66 By element: Atomic # 1 Polarization: -15.46 SS G_CDS: -6.99 Total: -22.46 kcal Atomic # 6 Polarization: 5.74 SS G_CDS: -3.58 Total: 2.16 kcal Atomic # 7 Polarization: 2.84 SS G_CDS: -0.16 Total: 2.69 kcal Atomic # 8 Polarization: -18.84 SS G_CDS: -2.40 Total: -21.24 kcal Total LS contribution 5.19 Total: 5.19 kcal Total: -25.72 -7.93 -33.66 kcal The number of atoms in the molecule is 43 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. REAL300018642129.mol2 44 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 166.220 kcal (2) G-P(sol) polarization free energy of solvation -25.723 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 140.497 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.932 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -33.655 kcal (6) G-S(sol) free energy of system = (1) + (5) 132.564 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.57 seconds