Wall clock time and date at job start Mon Jan 13 2020 21:56:28 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 1.22595 * 1 3 3 O 1.22593 * 120.00582 * 2 1 4 4 C 1.40892 * 119.99675 * 180.02562 * 2 1 3 5 5 C 1.35945 * 120.00097 * 359.97438 * 4 2 1 6 6 C 1.41494 * 120.00110 * 180.02562 * 5 4 2 7 7 C 1.36622 * 125.69548 * 179.97438 * 6 5 4 8 8 C 1.41593 * 106.59251 * 179.97438 * 7 6 5 9 9 C 1.47480 * 126.74957 * 179.97438 * 8 7 6 10 10 O 1.21594 * 120.00161 * 359.97438 * 9 8 7 11 11 N 1.34777 * 119.99508 * 180.02562 * 9 8 7 12 12 C 1.39602 * 119.99694 * 185.28105 * 11 9 8 13 13 C 1.37861 * 119.64941 * 213.71722 * 12 11 9 14 14 C 1.40281 * 119.56671 * 179.97438 * 13 12 11 15 15 C 1.40765 * 120.97368 * 180.08770 * 14 13 12 16 16 C 1.35721 * 120.00064 * 179.97438 * 15 14 13 17 17 C 1.40473 * 120.84018 * 0.25975 * 16 15 14 18 Xx 1.56998 * 119.72248 * 179.74292 * 17 16 15 19 18 O 1.42008 * 119.99754 * 359.97438 * 18 17 16 20 19 O 1.41999 * 120.00724 * 179.97438 * 18 17 16 21 20 C 1.38448 * 120.56157 * 359.49988 * 17 16 15 22 21 C 1.40163 * 119.49723 * 0.46672 * 21 17 16 23 22 C 1.40772 * 120.98563 * 179.80753 * 22 21 17 24 23 C 1.35857 * 119.90752 * 179.97438 * 23 22 21 25 24 C 1.37949 * 106.49229 * 0.22392 * 8 7 6 26 25 O 1.33566 * 108.41845 * 359.63252 * 25 8 7 27 26 H 1.07999 * 119.99819 * 179.97438 * 4 2 1 28 27 H 1.07999 * 120.00084 * 0.02562 * 5 4 2 29 28 H 1.07997 * 126.70365 * 359.97030 * 7 6 5 30 29 H 0.97001 * 120.00307 * 5.27943 * 11 9 8 31 30 H 1.07999 * 120.22061 * 0.02727 * 13 12 11 32 31 H 1.07998 * 120.00105 * 359.97438 * 15 14 13 33 32 H 1.08000 * 119.58170 * 179.97438 * 16 15 14 34 33 H 0.96698 * 114.00020 * 180.02562 * 19 18 17 35 34 H 0.96694 * 114.00887 * 179.97438 * 20 18 17 36 35 H 1.08000 * 120.24943 * 180.23767 * 21 17 16 37 36 H 1.07999 * 120.04551 * 359.96042 * 23 22 21 38 37 H 1.08002 * 119.55976 * 180.02562 * 24 23 22 39 38 H 1.08003 * 125.78136 * 179.76859 * 25 8 7 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 1.2259 0.0000 0.0000 3 8 1.8390 1.0616 0.0000 4 6 1.9303 -1.2202 -0.0005 5 6 1.2506 -2.3975 -0.0005 6 6 1.9580 -3.6229 -0.0005 7 6 1.3956 -4.8680 0.0000 8 6 2.4658 -5.7951 -0.0009 9 6 2.3591 -7.2660 -0.0002 10 8 1.2648 -7.7962 0.0017 11 7 3.4745 -8.0225 -0.0006 12 6 3.3763 -9.4107 -0.1112 13 6 4.2872 -10.2131 0.5422 14 6 4.1866 -11.6078 0.4303 15 6 5.0995 -12.4549 1.0863 16 6 4.9834 -13.8017 0.9648 17 6 3.9623 -14.3690 0.1846 18 8 4.7903 -16.7625 0.7291 19 8 2.8260 -16.5102 -0.7294 20 6 3.0458 -13.5632 -0.4692 21 6 3.1477 -12.1699 -0.3563 22 6 2.2352 -11.3210 -1.0109 23 6 2.3541 -9.9735 -0.8860 24 6 3.6279 -5.0517 0.0034 25 8 3.3005 -3.7568 -0.0016 26 1 3.0103 -1.2202 -0.0010 27 1 0.1706 -2.3975 -0.0005 28 1 0.3408 -5.0998 0.0009 29 1 4.3455 -7.6025 0.0760 30 1 5.0726 -9.7709 1.1372 31 1 5.8922 -12.0332 1.6864 32 1 5.6878 -14.4453 1.4708 33 1 4.6448 -17.7084 0.5909 34 1 2.8419 -17.4768 -0.7477 35 1 2.2604 -14.0049 -1.0647 36 1 1.4419 -11.7405 -1.6118 37 1 1.6507 -9.3275 -1.3903 38 1 4.6320 -5.4495 0.0075 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300009850709.mol2 39 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 21:56:28 Heat of formation + Delta-G solvation = 34.973734 kcal Electronic energy + Delta-G solvation = -27947.769582 eV Core-core repulsion = 23344.290075 eV Total energy + Delta-G solvation = -4603.479507 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 339.102 amu Computer time = 5.00 seconds Orbital eigenvalues (eV) -42.75439 -41.61707 -40.19486 -37.44895 -37.37292 -35.11453 -33.61307 -33.57965 -33.02809 -32.26101 -32.19942 -31.70123 -30.84037 -29.61915 -28.41727 -24.79640 -24.44420 -23.63125 -23.04270 -22.62238 -21.21328 -20.25095 -18.81575 -18.11412 -17.60556 -17.21736 -17.10337 -16.44760 -16.33098 -16.05191 -15.53916 -15.33199 -15.10721 -14.84023 -14.66603 -14.60988 -14.45672 -14.15911 -13.95659 -13.86450 -13.41450 -13.11882 -13.05362 -13.03071 -12.78146 -12.61441 -12.32121 -11.91922 -11.25444 -11.20558 -10.75744 -10.55645 -10.39847 -10.33395 -10.30093 -9.85736 -9.30899 -9.20575 -8.65611 -7.79903 -7.62841 -7.58645 -7.46755 -5.55900 -2.29944 -0.61802 -0.16701 0.83063 1.00571 1.36003 1.86162 2.30881 2.80174 2.80672 3.09476 3.28638 3.47573 3.58423 3.76398 3.84539 4.06447 4.10168 4.29597 4.45789 4.52084 4.63360 4.73773 4.81076 4.85708 4.96561 5.19028 5.25885 5.36817 5.39669 5.50176 5.55371 5.64291 5.65555 5.83659 5.92328 5.96005 6.09976 6.25466 6.51708 6.68874 6.87343 7.19593 7.22581 7.28128 7.40636 7.53715 10.32458 10.68621 Molecular weight = 339.10amu Principal moments of inertia in cm(-1) A = 0.042683 B = 0.001671 C = 0.001621 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 655.845641 B =16754.803142 C =17272.797356 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.688 6.688 2 C 0.495 3.505 3 O -0.691 6.691 4 C -0.128 4.128 5 C -0.116 4.116 6 C 0.060 3.940 7 C -0.161 4.161 8 C -0.232 4.232 9 C 0.597 3.403 10 O -0.507 6.507 11 N -0.676 5.676 12 C 0.192 3.808 13 C -0.144 4.144 14 C -0.029 4.029 15 C -0.058 4.058 16 C -0.111 4.111 17 C 0.317 3.683 18 O -0.678 6.678 19 O -0.679 6.679 20 C -0.079 4.079 21 C -0.038 4.038 22 C -0.072 4.072 23 C -0.099 4.099 24 C 0.002 3.998 25 O -0.153 6.153 26 H 0.105 0.895 27 H 0.158 0.842 28 H 0.162 0.838 29 H 0.415 0.585 30 H 0.146 0.854 31 H 0.170 0.830 32 H 0.172 0.828 33 H 0.332 0.668 34 H 0.333 0.667 35 H 0.177 0.823 36 H 0.147 0.853 37 H 0.151 0.849 38 H 0.208 0.792 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.569 -29.398 0.249 31.973 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 -0.606 6.606 2 C 0.333 3.667 3 O -0.609 6.609 4 C -0.149 4.149 5 C -0.134 4.134 6 C 0.011 3.989 7 C -0.181 4.181 8 C -0.237 4.237 9 C 0.387 3.613 10 O -0.382 6.382 11 N -0.320 5.320 12 C 0.096 3.904 13 C -0.166 4.166 14 C -0.030 4.030 15 C -0.075 4.075 16 C -0.128 4.128 17 C 0.307 3.693 18 O -0.507 6.507 19 O -0.508 6.508 20 C -0.097 4.097 21 C -0.039 4.039 22 C -0.090 4.090 23 C -0.118 4.118 24 C -0.070 4.070 25 O -0.047 6.047 26 H 0.123 0.877 27 H 0.176 0.824 28 H 0.180 0.820 29 H 0.252 0.748 30 H 0.163 0.837 31 H 0.187 0.813 32 H 0.189 0.811 33 H 0.167 0.833 34 H 0.167 0.833 35 H 0.194 0.806 36 H 0.165 0.835 37 H 0.169 0.831 38 H 0.225 0.775 Dipole moment (debyes) X Y Z Total from point charges 11.827 -27.556 0.353 29.989 hybrid contribution 0.517 -2.654 -0.121 2.706 sum 12.344 -30.210 0.232 32.636 Atomic orbital electron populations 1.90808 1.17494 1.91102 1.61167 1.15599 0.86624 0.86198 0.78243 1.90817 1.73868 1.35090 1.61121 1.24752 1.00561 0.97958 0.91605 1.20777 0.99843 0.87536 1.05230 1.20042 0.78700 0.96146 1.03965 1.21764 1.00155 0.89544 1.06610 1.20208 0.94729 0.92458 1.16307 1.17531 0.83360 0.85688 0.74690 1.90819 1.26480 1.73687 1.47208 1.43479 1.10638 1.04430 1.73489 1.17812 0.95656 0.83047 0.93891 1.20843 1.02698 0.91051 1.01984 1.18026 0.94512 0.93923 0.96548 1.20978 0.99316 0.87866 0.99367 1.21080 0.98658 0.93522 0.99572 1.28310 0.98009 0.40827 1.02139 1.93492 1.57606 1.23353 1.76275 1.93486 1.58034 1.22759 1.76556 1.21737 0.99718 0.88717 0.99493 1.17629 0.97664 0.87848 1.00760 1.20933 0.97637 0.92330 0.98112 1.21110 0.98098 0.95348 0.97246 1.24679 0.98912 0.80769 1.02600 1.84036 1.25107 1.26522 1.69014 0.87695 0.82449 0.82012 0.74832 0.83657 0.81259 0.81075 0.83320 0.83262 0.80575 0.83491 0.83106 0.77527 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 56. 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 -23.87 17.00 -20.80 -0.35 -24.22 16 2 C 0.50 16.04 7.79 31.74 0.25 16.29 16 3 O -0.69 -24.66 17.99 -20.79 -0.37 -25.03 16 4 C -0.13 -3.21 9.49 -39.40 -0.37 -3.58 16 5 C -0.12 -2.42 9.37 -39.16 -0.37 -2.78 16 6 C 0.06 1.01 6.77 -38.93 -0.26 0.75 16 7 C -0.16 -2.33 10.64 -38.89 -0.41 -2.74 16 8 C -0.23 -2.63 6.16 -104.96 -0.65 -3.27 16 9 C 0.60 5.99 7.53 -12.49 -0.09 5.89 16 10 O -0.51 -6.69 14.60 5.28 0.08 -6.62 16 11 N -0.68 -3.92 5.30 -10.84 -0.06 -3.97 16 12 C 0.19 1.12 6.25 -83.77 -0.52 0.60 16 13 C -0.14 -0.53 9.69 -38.95 -0.38 -0.91 16 14 C -0.03 -0.12 5.74 -106.77 -0.61 -0.74 16 15 C -0.06 -0.15 9.73 -39.53 -0.38 -0.54 16 16 C -0.11 -0.56 9.65 -39.64 -0.38 -0.94 16 17 C 0.32 2.61 9.78 -38.66 -0.38 2.23 16 18 O -0.68 -9.92 17.20 -57.73 -0.99 -10.91 16 19 O -0.68 -10.09 17.19 -57.73 -0.99 -11.09 16 20 C -0.08 -0.50 9.49 -38.78 -0.37 -0.87 16 21 C -0.04 -0.20 5.74 -106.81 -0.61 -0.82 16 22 C -0.07 -0.38 9.74 -39.48 -0.38 -0.76 16 23 C -0.10 -0.66 8.54 -39.75 -0.34 -1.00 16 24 C 0.00 0.02 11.65 30.63 0.36 0.38 16 25 O -0.15 -2.22 10.10 5.92 0.06 -2.16 16 26 H 0.10 2.39 7.70 -52.49 -0.40 1.98 16 27 H 0.16 3.37 7.45 -52.49 -0.39 2.98 16 28 H 0.16 2.24 8.06 -52.49 -0.42 1.82 16 29 H 0.41 0.93 7.77 -40.82 -0.32 0.61 16 30 H 0.15 0.12 8.06 -52.49 -0.42 -0.31 16 31 H 0.17 -0.12 8.06 -52.49 -0.42 -0.55 16 32 H 0.17 0.82 7.73 -52.49 -0.41 0.42 16 33 H 0.33 3.98 8.90 45.56 0.41 4.38 16 34 H 0.33 4.04 8.90 45.56 0.41 4.45 16 35 H 0.18 1.07 7.73 -52.49 -0.41 0.67 16 36 H 0.15 0.49 8.06 -52.49 -0.42 0.06 16 37 H 0.15 1.22 6.39 -52.49 -0.34 0.88 16 38 H 0.21 0.72 7.47 -52.48 -0.39 0.33 16 LS Contribution 355.44 15.07 5.36 5.36 Total: -1.00 -47.01 355.44 -6.73 -53.74 By element: Atomic # 1 Polarization: 21.26 SS G_CDS: -3.53 Total: 17.73 kcal Atomic # 6 Polarization: 13.10 SS G_CDS: -5.92 Total: 7.17 kcal Atomic # 7 Polarization: -3.92 SS G_CDS: -0.06 Total: -3.97 kcal Atomic # 8 Polarization: -77.45 SS G_CDS: -2.58 Total: -80.03 kcal Total LS contribution 5.36 Total: 5.36 kcal Total: -47.01 -6.73 -53.74 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. REAL300009850709.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 88.710 kcal (2) G-P(sol) polarization free energy of solvation -47.007 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 41.704 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.730 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.737 kcal (6) G-S(sol) free energy of system = (1) + (5) 34.974 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.00 seconds