Wall clock time and date at job start Mon Jan 13 2020 22:34:42 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 * 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 1.21929 * 1 3 3 O 1.21925 * 119.99588 * 2 1 4 4 C 1.50692 * 120.00039 * 180.02562 * 2 1 3 5 5 H 1.09004 * 112.85232 * 339.55005 * 4 2 1 6 6 C 1.53786 * 113.69184 * 208.28502 * 4 2 1 7 7 C 1.53786 * 87.07956 * 220.00741 * 6 4 2 8 8 C 1.53778 * 87.08002 * 25.43225 * 7 6 4 9 9 H 1.09006 * 113.68614 * 220.00493 * 8 7 6 10 10 C 1.50700 * 113.61629 * 89.11912 * 8 7 6 11 11 O 1.21283 * 120.00062 * 351.79522 * 10 8 7 12 12 N 1.34780 * 119.99679 * 171.80234 * 10 8 7 13 13 C 1.46891 * 120.47153 * 179.97438 * 12 10 8 14 14 C 1.53325 * 108.76270 * 124.48765 * 13 12 10 15 15 C 1.52757 * 109.10584 * 52.54018 * 14 13 12 16 16 C 1.53391 * 113.52546 * 171.09387 * 15 14 13 17 17 C 1.53851 * 86.97823 * 220.21500 * 16 15 14 18 18 C 1.53007 * 113.60180 * 139.72646 * 17 16 15 19 Xx 1.57000 * 109.47257 * 87.43764 * 18 17 16 20 19 O 1.42001 * 119.99936 * 0.02562 * 19 18 17 21 20 O 1.42001 * 120.00026 * 180.02562 * 19 18 17 22 21 C 1.53418 * 113.47602 * 73.25775 * 15 14 13 23 22 C 1.52761 * 113.00364 * 302.22730 * 15 14 13 24 23 C 1.46878 * 120.47957 * 359.97204 * 12 10 8 25 24 H 1.09003 * 113.61075 * 334.55754 * 6 4 2 26 25 H 1.08997 * 113.61649 * 105.37673 * 6 4 2 27 26 H 1.08993 * 113.61428 * 270.87718 * 7 6 4 28 27 H 1.09004 * 113.61211 * 139.97827 * 7 6 4 29 28 H 1.09002 * 109.59118 * 4.70313 * 13 12 10 30 29 H 1.09007 * 109.58950 * 244.26728 * 13 12 10 31 30 H 1.09001 * 109.53194 * 292.64817 * 14 13 12 32 31 H 1.09005 * 109.59322 * 172.46779 * 14 13 12 33 32 H 1.09002 * 113.63642 * 334.73972 * 16 15 14 34 33 H 1.09004 * 113.63083 * 105.69572 * 16 15 14 35 34 H 1.09004 * 113.60761 * 270.59590 * 17 16 15 36 35 H 1.09003 * 109.46828 * 207.44019 * 18 17 16 37 36 H 1.09001 * 109.47010 * 327.43688 * 18 17 16 38 37 H 0.96699 * 113.99960 * 180.02562 * 20 19 18 39 38 H 0.96698 * 113.99838 * 180.02562 * 21 19 18 40 39 H 1.09004 * 113.63381 * 254.35144 * 22 15 14 41 40 H 1.08999 * 113.63593 * 25.22579 * 22 15 14 42 41 H 1.09007 * 109.52835 * 177.64702 * 23 15 14 43 42 H 1.08998 * 109.53385 * 297.87042 * 23 15 14 44 43 H 1.08996 * 109.58628 * 355.29469 * 24 12 10 45 44 H 1.09003 * 109.58419 * 115.72356 * 24 12 10 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 -0.0006 5 1 1.3693 -2.1424 0.3500 6 6 3.3557 -1.2204 0.6668 7 6 3.8686 -2.1314 -0.4611 8 6 2.7131 -1.5883 -1.3183 9 1 2.2315 -2.3470 -1.9354 10 6 3.0677 -0.3441 -2.0911 11 8 4.1242 0.2157 -1.8877 12 7 2.2106 0.1466 -3.0083 13 6 2.5454 1.3590 -3.7671 14 6 2.4597 1.0427 -5.2650 15 6 1.0992 0.4171 -5.5668 16 6 0.8175 0.2581 -7.0663 17 6 -0.6244 0.6981 -6.7591 18 6 -1.2131 1.6432 -7.8086 19 8 -1.8536 -0.6164 -8.9018 20 8 -2.4907 1.4607 -10.0548 21 6 -0.0586 1.4229 -5.5257 22 6 0.8328 -0.8514 -4.7584 23 6 0.9286 -0.5232 -3.2634 24 1 3.7878 -0.2198 0.6505 25 1 3.3933 -1.6817 1.6536 26 1 3.7835 -3.1945 -0.2365 27 1 4.8553 -1.8537 -0.8320 28 1 3.5575 1.6780 -3.5183 29 1 1.8389 2.1515 -3.5200 30 1 3.2506 0.3431 -5.5355 31 1 2.5739 1.9618 -5.8398 32 1 1.3659 0.9631 -7.6911 33 1 0.8947 -0.7705 -7.4186 34 1 -1.2900 -0.1290 -6.5122 35 1 -1.9673 2.2780 -7.3434 36 1 -0.4199 2.2654 -8.2230 37 1 -2.2839 -1.0460 -9.6536 38 1 -2.8693 0.8603 -10.7114 39 1 -0.6860 1.3310 -4.6390 40 1 0.2477 2.4501 -5.7231 41 1 -0.1655 -1.2256 -4.9860 42 1 1.5740 -1.6087 -5.0137 43 1 0.8755 -1.4441 -2.6828 44 1 0.1087 0.1373 -2.9808 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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=-1 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 REAL300009850821.mol2 45 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 22:34:42 Heat of formation + Delta-G solvation = -39.317180 kcal Electronic energy + Delta-G solvation = -27970.380765 eV Core-core repulsion = 23930.482983 eV Total energy + Delta-G solvation = -4039.897782 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.181 amu Computer time = 0.89 seconds Orbital eigenvalues (eV) -41.14133 -39.84880 -37.42159 -36.01834 -35.21028 -32.12589 -32.00726 -31.62649 -31.13787 -31.09694 -28.10502 -26.45274 -26.01296 -25.47642 -23.41266 -23.28076 -21.17250 -20.17343 -19.01813 -18.30656 -17.27726 -16.37427 -16.07302 -15.36763 -15.21496 -15.10753 -14.82275 -14.33297 -14.28967 -14.11196 -13.94710 -13.64092 -13.36387 -13.17647 -13.04914 -12.91475 -12.57383 -12.41805 -12.12555 -12.04029 -11.90609 -11.66539 -11.57936 -11.17930 -10.94194 -10.66156 -10.58703 -10.53889 -10.25194 -9.95418 -9.83719 -9.73736 -9.56015 -8.96765 -8.72823 -8.08636 -7.57232 -7.46532 -6.95945 -5.11195 -1.44817 3.33713 3.45257 3.55287 3.58428 3.76908 3.92196 4.09489 4.30240 4.43371 4.78048 4.98951 5.04208 5.07228 5.10598 5.18618 5.22513 5.31125 5.33591 5.39599 5.51398 5.55735 5.57192 5.62436 5.70074 5.78181 5.82243 5.95583 6.01072 6.11310 6.15145 6.23079 6.26364 6.37273 6.41750 6.52078 6.69413 6.81394 6.93043 7.05805 7.30089 7.71456 7.89680 7.99590 8.92820 10.57342 10.99036 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.025592 B = 0.004005 C = 0.003891 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1093.816927 B = 6989.573598 C = 7194.053180 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.703 6.703 2 C 0.499 3.501 3 O -0.679 6.679 4 C -0.167 4.167 5 H 0.084 0.916 6 C -0.119 4.119 7 C -0.121 4.121 8 C -0.122 4.122 9 H 0.083 0.917 10 C 0.561 3.439 11 O -0.541 6.541 12 N -0.603 5.603 13 C 0.118 3.882 14 C -0.115 4.115 15 C -0.071 4.071 16 C -0.121 4.121 17 C -0.169 4.169 18 C 0.390 3.610 19 O -0.711 6.711 20 O -0.746 6.746 21 C -0.099 4.099 22 C -0.114 4.114 23 C 0.114 3.886 24 H 0.095 0.905 25 H 0.053 0.947 26 H 0.077 0.923 27 H 0.072 0.928 28 H 0.091 0.909 29 H 0.063 0.937 30 H 0.072 0.928 31 H 0.074 0.926 32 H 0.091 0.909 33 H 0.086 0.914 34 H 0.145 0.855 35 H 0.137 0.863 36 H 0.137 0.863 37 H 0.324 0.676 38 H 0.324 0.676 39 H 0.102 0.898 40 H 0.098 0.902 41 H 0.078 0.922 42 H 0.073 0.927 43 H 0.089 0.911 44 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.764 -1.344 -12.378 12.575 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 -0.620 6.620 2 C 0.334 3.666 3 O -0.594 6.594 4 C -0.188 4.188 5 H 0.102 0.898 6 C -0.157 4.157 7 C -0.159 4.159 8 C -0.144 4.144 9 H 0.102 0.898 10 C 0.351 3.649 11 O -0.418 6.418 12 N -0.336 5.336 13 C -0.005 4.005 14 C -0.154 4.154 15 C -0.071 4.071 16 C -0.158 4.158 17 C -0.187 4.187 18 C 0.347 3.653 19 O -0.541 6.541 20 O -0.577 6.577 21 C -0.136 4.136 22 C -0.152 4.152 23 C -0.010 4.010 24 H 0.113 0.887 25 H 0.071 0.929 26 H 0.096 0.904 27 H 0.090 0.910 28 H 0.109 0.891 29 H 0.082 0.918 30 H 0.090 0.910 31 H 0.093 0.907 32 H 0.109 0.891 33 H 0.105 0.895 34 H 0.163 0.837 35 H 0.155 0.845 36 H 0.155 0.845 37 H 0.158 0.842 38 H 0.158 0.842 39 H 0.120 0.880 40 H 0.116 0.884 41 H 0.097 0.903 42 H 0.092 0.908 43 H 0.107 0.893 44 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges 2.796 0.157 -11.115 11.463 hybrid contribution -0.953 -1.369 -1.324 2.130 sum 1.843 -1.212 -12.440 12.634 Atomic orbital electron populations 1.90608 1.18066 1.90565 1.62736 1.17962 0.86036 0.85980 0.76642 1.90660 1.73823 1.33597 1.61345 1.23872 0.97201 1.04611 0.93108 0.89787 1.22747 0.96204 1.00716 0.96009 1.22745 0.97556 0.98510 0.97074 1.22209 1.00104 0.95590 0.96486 0.89848 1.19716 0.82820 0.84748 0.77637 1.90556 1.25110 1.60744 1.65370 1.47618 1.18758 1.27436 1.39797 1.21390 1.02838 0.87356 0.88931 1.21896 0.95647 1.00753 0.97081 1.21475 0.94689 0.95821 0.95117 1.23210 0.92462 1.04083 0.96081 1.24112 0.99021 1.02396 0.93146 1.32116 0.91508 0.79300 0.62348 1.93481 1.81703 1.36545 1.42392 1.93430 1.83062 1.33264 1.47909 1.23392 0.97330 0.99355 0.93541 1.21823 1.02570 0.95639 0.95175 1.21663 0.86320 0.98931 0.94066 0.88676 0.92857 0.90431 0.90975 0.89063 0.91826 0.90965 0.90727 0.89104 0.89505 0.83703 0.84490 0.84536 0.84234 0.84244 0.87963 0.88406 0.90324 0.90800 0.89322 0.90774 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 -0.70 -23.63 18.00 -20.23 -0.36 -23.99 16 2 C 0.50 15.40 6.31 36.00 0.23 15.62 16 3 O -0.68 -22.98 15.87 -20.23 -0.32 -23.31 16 4 C -0.17 -4.06 4.17 -90.96 -0.38 -4.44 16 5 H 0.08 1.92 8.14 -51.93 -0.42 1.50 16 6 C -0.12 -2.66 7.17 -25.91 -0.19 -2.84 16 7 C -0.12 -2.26 7.43 -25.92 -0.19 -2.45 16 8 C -0.12 -2.53 3.05 -90.96 -0.28 -2.81 16 9 H 0.08 1.46 6.77 -51.93 -0.35 1.11 16 10 C 0.56 12.45 5.00 -10.98 -0.05 12.40 16 11 O -0.54 -13.42 14.86 5.56 0.08 -13.34 16 12 N -0.60 -11.28 2.90 -172.65 -0.50 -11.78 16 13 C 0.12 1.83 6.30 -3.66 -0.02 1.81 16 14 C -0.12 -1.18 5.25 -26.69 -0.14 -1.32 16 15 C -0.07 -0.63 0.75 -154.34 -0.12 -0.74 16 16 C -0.12 -0.88 6.78 -26.09 -0.18 -1.05 16 17 C -0.17 -1.11 2.96 -89.73 -0.27 -1.37 16 18 C 0.39 2.21 9.53 37.16 0.35 2.57 16 19 O -0.71 -11.49 16.53 -57.73 -0.95 -12.44 16 20 O -0.75 -12.88 17.78 -57.73 -1.03 -13.91 16 21 C -0.10 -0.66 6.41 -26.07 -0.17 -0.82 16 22 C -0.11 -1.26 5.20 -26.67 -0.14 -1.40 16 23 C 0.11 1.84 5.76 -3.65 -0.02 1.82 16 24 H 0.09 2.45 7.05 -51.93 -0.37 2.09 16 25 H 0.05 1.05 8.14 -51.93 -0.42 0.62 16 26 H 0.08 1.19 8.14 -51.93 -0.42 0.77 16 27 H 0.07 1.35 7.55 -51.93 -0.39 0.96 16 28 H 0.09 1.59 6.98 -51.93 -0.36 1.23 16 29 H 0.06 1.00 8.05 -51.92 -0.42 0.58 16 30 H 0.07 0.78 8.14 -51.93 -0.42 0.36 16 31 H 0.07 0.56 8.12 -51.93 -0.42 0.14 16 32 H 0.09 0.49 7.85 -51.93 -0.41 0.09 16 33 H 0.09 0.78 8.09 -51.93 -0.42 0.36 16 34 H 0.15 1.24 7.19 -51.93 -0.37 0.86 16 35 H 0.14 0.32 8.14 -51.93 -0.42 -0.10 16 36 H 0.14 0.29 7.84 -51.93 -0.41 -0.11 16 37 H 0.32 4.79 8.90 45.56 0.41 5.19 16 38 H 0.32 4.99 8.90 45.56 0.41 5.40 16 39 H 0.10 0.82 7.33 -51.93 -0.38 0.44 16 40 H 0.10 0.40 8.04 -51.93 -0.42 -0.01 16 41 H 0.08 0.77 7.30 -51.93 -0.38 0.39 16 42 H 0.07 0.82 8.14 -51.93 -0.42 0.39 16 43 H 0.09 1.53 5.58 -51.93 -0.29 1.24 16 44 H 0.07 1.34 7.41 -51.93 -0.39 0.95 16 LS Contribution 345.84 15.07 5.21 5.21 Total: -1.00 -47.21 345.84 -6.93 -54.14 By element: Atomic # 1 Polarization: 31.94 SS G_CDS: -7.50 Total: 24.45 kcal Atomic # 6 Polarization: 16.53 SS G_CDS: -1.56 Total: 14.97 kcal Atomic # 7 Polarization: -11.28 SS G_CDS: -0.50 Total: -11.78 kcal Atomic # 8 Polarization: -84.40 SS G_CDS: -2.58 Total: -86.99 kcal Total LS contribution 5.21 Total: 5.21 kcal Total: -47.21 -6.93 -54.14 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. REAL300009850821.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 14.825 kcal (2) G-P(sol) polarization free energy of solvation -47.214 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -32.389 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.928 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.142 kcal (6) G-S(sol) free energy of system = (1) + (5) -39.317 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.89 seconds