Wall clock time and date at job start Mon Jan 13 2020 22:01:04 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 1.21916 * 1 3 3 O 1.21930 * 119.99767 * 2 1 4 4 C 1.50694 * 120.00448 * 179.97438 * 2 1 3 5 5 C 1.50698 * 110.35779 * 53.48397 * 4 2 1 6 6 O 1.21288 * 119.99816 * 241.99952 * 5 4 2 7 7 N 1.34774 * 120.00111 * 61.99856 * 5 4 2 8 8 C 1.47597 * 118.64470 * 4.72073 * 7 5 4 9 9 C 1.53602 * 112.33926 * 222.03886 * 8 7 5 10 10 C 1.50879 * 109.95629 * 40.83225 * 9 8 7 11 11 C 1.52562 * 109.36142 * 268.02524 * 10 9 8 12 Xx 1.56992 * 108.51870 * 206.26642 * 11 10 9 13 12 O 1.41997 * 120.00252 * 235.23488 * 12 11 10 14 13 O 1.42005 * 119.99988 * 55.22667 * 12 11 10 15 14 C 1.47098 * 114.32755 * 85.00673 * 11 10 9 16 15 C 1.44583 * 118.64366 * 184.98791 * 7 5 4 17 16 C 1.54582 * 110.40121 * 291.15545 * 4 2 1 18 17 C 1.56191 * 104.51759 * 241.23479 * 17 4 2 19 18 C 1.55929 * 104.45654 * 289.64083 * 18 17 4 20 19 C 1.56529 * 104.82393 * 70.04759 * 19 18 17 21 20 C 1.55925 * 103.72351 * 0.40921 * 20 19 18 22 21 C 1.56951 * 101.41325 * 33.47708 * 21 20 19 23 22 H 1.09005 * 108.94735 * 342.83718 * 8 7 5 24 23 H 1.08995 * 108.94915 * 101.46377 * 8 7 5 25 24 H 1.08998 * 109.51000 * 280.63543 * 9 8 7 26 25 H 1.09011 * 109.36528 * 160.93544 * 9 8 7 27 26 H 1.08999 * 109.49052 * 148.05337 * 10 9 8 28 27 H 1.09008 * 109.50787 * 28.00060 * 10 9 8 29 28 H 1.09009 * 108.38611 * 323.84930 * 11 10 9 30 29 H 0.96701 * 114.00326 * 179.97438 * 13 12 11 31 30 H 0.96702 * 113.99820 * 180.02562 * 14 12 11 32 31 H 1.09002 * 109.33120 * 176.94408 * 15 11 10 33 32 H 1.09000 * 109.32508 * 57.46419 * 15 11 10 34 33 H 1.09001 * 109.44931 * 209.29325 * 16 7 5 35 34 H 1.09002 * 109.44695 * 329.21349 * 16 7 5 36 35 H 1.09001 * 110.40510 * 0.02562 * 17 4 2 37 36 H 1.09002 * 110.39946 * 122.41742 * 17 4 2 38 37 H 1.08995 * 115.91638 * 159.99108 * 18 17 4 39 38 H 1.08995 * 110.40517 * 189.11414 * 19 18 17 40 39 H 1.09005 * 110.39910 * 311.41250 * 19 18 17 41 40 H 1.08998 * 111.30423 * 241.69740 * 20 19 18 42 41 H 1.09004 * 110.37917 * 118.67046 * 20 19 18 43 42 H 1.09003 * 115.92306 * 160.30245 * 21 20 19 44 43 H 1.08996 * 112.02130 * 62.98039 * 22 21 20 45 44 H 1.09004 * 112.02512 * 189.50091 * 22 21 20 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 1.0560 0.0000 4 6 1.9727 -1.3050 0.0006 5 6 1.5068 -2.1799 -1.1345 6 8 0.9935 -3.2537 -0.9012 7 7 1.6606 -1.7692 -2.4089 8 6 2.3830 -0.5075 -2.6634 9 6 1.7046 0.3457 -3.7455 10 6 0.2068 0.3071 -3.5679 11 6 -0.3732 -0.8260 -4.4089 12 8 -2.9043 -1.3764 -4.4415 13 8 -2.1605 0.7562 -5.4152 14 6 -0.3527 -2.1412 -3.7503 15 6 1.1060 -2.5796 -3.4700 16 6 1.7894 -2.0325 1.3521 17 6 3.2337 -2.1433 1.9362 18 6 3.9448 -3.1864 1.0209 19 6 4.1237 -2.4576 -0.3528 20 6 3.5068 -1.0470 -0.1063 21 6 3.8670 -0.8099 1.4029 22 1 2.4296 0.0666 -1.7379 23 1 3.3981 -0.7396 -2.9853 24 1 1.9620 -0.0436 -4.7305 25 1 2.0518 1.3759 -3.6641 26 1 -0.2223 1.2558 -3.8904 27 1 -0.0310 0.1388 -2.5175 28 1 0.1977 -0.8938 -5.3350 29 1 -3.7845 -1.0711 -4.7004 30 1 -3.1019 0.8862 -5.5940 31 1 -0.8323 -2.8760 -4.3969 32 1 -0.8988 -2.0818 -2.8089 33 1 1.7030 -2.4531 -4.3732 34 1 1.1188 -3.6276 -3.1707 35 1 1.1538 -1.4465 2.0160 36 1 1.3642 -3.0239 1.1954 37 1 3.3013 -2.3125 3.0108 38 1 4.9140 -3.4598 1.4380 39 1 3.3212 -4.0720 0.8984 40 1 3.5858 -2.9739 -1.1479 41 1 5.1813 -2.3716 -0.6020 42 1 3.8112 -0.2655 -0.8026 43 1 4.9442 -0.7753 1.5654 44 1 3.3684 0.0704 1.8087 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 REAL300009850722.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 22:01:04 Heat of formation + Delta-G solvation = -79.584895 kcal Electronic energy + Delta-G solvation = -29783.416829 eV Core-core repulsion = 25741.772908 eV Total energy + Delta-G solvation = -4041.643921 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 = 1.91 seconds Orbital eigenvalues (eV) -41.31832 -39.11123 -37.26118 -36.75585 -33.88983 -33.01886 -32.54795 -31.08813 -30.51690 -30.09999 -29.13747 -27.50071 -26.71590 -25.34234 -22.98647 -21.87515 -20.65587 -19.92726 -19.39204 -18.88985 -17.85470 -16.54206 -16.15837 -15.72484 -15.39016 -14.94263 -14.70457 -14.57551 -14.19368 -13.73898 -13.48197 -13.34789 -13.23591 -13.01310 -12.83448 -12.77594 -12.66134 -12.11912 -12.02128 -11.70024 -11.68683 -11.40796 -11.15116 -11.07681 -10.93601 -10.80314 -10.53892 -10.45658 -10.21811 -10.00077 -9.79243 -9.23582 -9.19227 -9.14072 -8.68504 -8.13275 -7.90000 -7.77786 -7.29747 -4.55817 -0.85192 2.96497 3.15464 3.89347 4.11448 4.16536 4.44785 4.68294 4.71651 4.78431 4.85694 4.92957 4.98121 5.01260 5.15199 5.31344 5.39006 5.49208 5.55619 5.60729 5.68853 5.72586 5.75342 5.80466 5.85470 5.87787 6.05300 6.06456 6.07917 6.14475 6.22037 6.29253 6.31236 6.42165 6.47923 6.56962 6.65667 6.75924 6.78895 6.88033 6.91361 7.45060 8.27858 8.45050 8.53171 10.20133 10.60632 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.021434 B = 0.006365 C = 0.006072 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1306.039013 B = 4397.894016 C = 4610.289915 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.676 6.676 2 C 0.513 3.487 3 O -0.677 6.677 4 C -0.155 4.155 5 C 0.559 3.441 6 O -0.540 6.540 7 N -0.620 5.620 8 C 0.068 3.932 9 C -0.111 4.111 10 C -0.182 4.182 11 C 0.409 3.591 12 O -0.734 6.734 13 O -0.750 6.750 14 C -0.207 4.207 15 C 0.150 3.850 16 C -0.090 4.090 17 C -0.110 4.110 18 C -0.115 4.115 19 C -0.129 4.129 20 C -0.073 4.073 21 C -0.115 4.115 22 H 0.141 0.859 23 H 0.072 0.928 24 H 0.071 0.929 25 H 0.113 0.887 26 H 0.130 0.870 27 H 0.125 0.875 28 H 0.128 0.872 29 H 0.317 0.683 30 H 0.316 0.684 31 H 0.121 0.879 32 H 0.120 0.880 33 H 0.088 0.912 34 H 0.123 0.877 35 H 0.064 0.936 36 H 0.079 0.921 37 H 0.094 0.906 38 H 0.056 0.944 39 H 0.061 0.939 40 H 0.059 0.941 41 H 0.060 0.940 42 H 0.105 0.895 43 H 0.061 0.939 44 H 0.080 0.920 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.206 -6.071 -4.845 14.468 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 -0.590 6.590 2 C 0.347 3.653 3 O -0.593 6.593 4 C -0.160 4.160 5 C 0.350 3.650 6 O -0.417 6.417 7 N -0.353 5.353 8 C -0.053 4.053 9 C -0.149 4.149 10 C -0.218 4.218 11 C 0.386 3.614 12 O -0.565 6.565 13 O -0.580 6.580 14 C -0.245 4.245 15 C 0.025 3.975 16 C -0.128 4.128 17 C -0.128 4.128 18 C -0.152 4.152 19 C -0.167 4.167 20 C -0.092 4.092 21 C -0.152 4.152 22 H 0.158 0.842 23 H 0.090 0.910 24 H 0.089 0.911 25 H 0.131 0.869 26 H 0.148 0.852 27 H 0.143 0.857 28 H 0.146 0.854 29 H 0.150 0.850 30 H 0.149 0.851 31 H 0.139 0.861 32 H 0.138 0.862 33 H 0.106 0.894 34 H 0.141 0.859 35 H 0.083 0.917 36 H 0.097 0.903 37 H 0.112 0.888 38 H 0.075 0.925 39 H 0.080 0.920 40 H 0.077 0.923 41 H 0.078 0.922 42 H 0.123 0.877 43 H 0.080 0.920 44 H 0.099 0.901 Dipole moment (debyes) X Y Z Total from point charges 13.221 -6.659 -4.367 15.434 hybrid contribution -1.915 0.137 -0.623 2.019 sum 11.306 -6.522 -4.990 13.973 Atomic orbital electron populations 1.90744 1.17363 1.89764 1.61162 1.17654 0.86106 0.84853 0.76725 1.90665 1.73693 1.32690 1.62222 1.23449 0.97683 1.01597 0.93309 1.20512 0.75664 0.85630 0.83155 1.90577 1.44168 1.23248 1.83696 1.47873 1.57455 1.23799 1.06220 1.22904 0.93967 0.84667 1.03755 1.21563 0.90466 1.03694 0.99157 1.22413 0.94495 1.00688 1.04184 1.30538 0.37978 0.94154 0.98688 1.93546 1.26491 1.49963 1.86452 1.93512 1.22258 1.53978 1.88280 1.22718 0.99910 0.95363 1.06490 1.21268 0.86749 0.97727 0.91792 1.22438 0.95733 1.00723 0.93895 1.23632 0.95857 0.95543 0.97738 1.22864 0.99458 0.97895 0.95015 1.23102 0.99877 0.96476 0.97210 1.23509 0.92363 0.95337 0.97964 1.23481 0.99041 0.97657 0.95017 0.84156 0.91009 0.91081 0.86914 0.85216 0.85682 0.85401 0.85050 0.85090 0.86101 0.86204 0.89382 0.85926 0.91715 0.90257 0.88808 0.92494 0.91975 0.92260 0.92160 0.87683 0.92004 0.90121 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.68 -21.65 17.00 -20.22 -0.34 -22.00 16 2 C 0.51 14.08 4.55 36.00 0.16 14.24 16 3 O -0.68 -19.48 15.18 -20.23 -0.31 -19.79 16 4 C -0.15 -3.36 0.28 -154.42 -0.04 -3.40 16 5 C 0.56 11.33 4.07 -10.99 -0.04 11.29 16 6 O -0.54 -11.92 14.68 5.55 0.08 -11.84 16 7 N -0.62 -9.85 2.20 -172.75 -0.38 -10.23 16 8 C 0.07 0.99 4.35 -3.13 -0.01 0.97 16 9 C -0.11 -1.35 5.70 -27.48 -0.16 -1.50 16 10 C -0.18 -3.00 5.39 -28.02 -0.15 -3.15 16 11 C 0.41 6.26 5.17 -29.79 -0.15 6.11 16 12 O -0.73 -17.63 16.57 -57.73 -0.96 -18.59 16 13 O -0.75 -17.64 17.03 -57.73 -0.98 -18.63 16 14 C -0.21 -3.08 4.43 -28.58 -0.13 -3.21 16 15 C 0.15 1.83 5.42 -4.08 -0.02 1.80 16 16 C -0.09 -1.89 5.45 -24.19 -0.13 -2.02 16 17 C -0.11 -1.82 5.20 -85.20 -0.44 -2.26 16 18 C -0.11 -1.70 6.25 -23.27 -0.15 -1.85 16 19 C -0.13 -1.93 6.14 -23.27 -0.14 -2.07 16 20 C -0.07 -1.30 2.65 -85.35 -0.23 -1.53 16 21 C -0.11 -1.98 6.28 -22.45 -0.14 -2.12 16 22 H 0.14 2.64 2.28 -51.93 -0.12 2.53 16 23 H 0.07 0.79 8.11 -51.93 -0.42 0.37 16 24 H 0.07 0.56 7.31 -51.93 -0.38 0.18 16 25 H 0.11 1.28 8.14 -51.92 -0.42 0.86 16 26 H 0.13 2.29 7.46 -51.93 -0.39 1.90 16 27 H 0.12 2.73 6.41 -51.92 -0.33 2.40 16 28 H 0.13 1.29 7.35 -51.92 -0.38 0.91 16 29 H 0.32 6.92 8.90 45.56 0.41 7.32 16 30 H 0.32 6.80 8.90 45.56 0.41 7.21 16 31 H 0.12 1.64 7.94 -51.93 -0.41 1.22 16 32 H 0.12 2.40 8.14 -51.93 -0.42 1.97 16 33 H 0.09 0.65 8.07 -51.93 -0.42 0.24 16 34 H 0.12 1.50 7.24 -51.93 -0.38 1.13 16 35 H 0.06 1.49 7.72 -51.93 -0.40 1.09 16 36 H 0.08 1.70 6.19 -51.93 -0.32 1.38 16 37 H 0.09 1.36 8.14 -51.93 -0.42 0.94 16 38 H 0.06 0.72 8.14 -51.93 -0.42 0.29 16 39 H 0.06 0.97 7.84 -51.93 -0.41 0.56 16 40 H 0.06 0.92 6.16 -51.93 -0.32 0.60 16 41 H 0.06 0.76 8.14 -51.93 -0.42 0.34 16 42 H 0.11 1.83 5.87 -51.93 -0.30 1.52 16 43 H 0.06 0.90 8.14 -51.93 -0.42 0.48 16 44 H 0.08 1.63 7.50 -51.93 -0.39 1.24 16 LS Contribution 324.07 15.07 4.88 4.88 Total: -1.00 -41.34 324.07 -6.88 -48.22 By element: Atomic # 1 Polarization: 43.76 SS G_CDS: -7.10 Total: 36.66 kcal Atomic # 6 Polarization: 13.09 SS G_CDS: -1.78 Total: 11.31 kcal Atomic # 7 Polarization: -9.85 SS G_CDS: -0.38 Total: -10.23 kcal Atomic # 8 Polarization: -88.34 SS G_CDS: -2.51 Total: -90.85 kcal Total LS contribution 4.88 Total: 4.88 kcal Total: -41.34 -6.88 -48.22 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. REAL300009850722.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 -31.363 kcal (2) G-P(sol) polarization free energy of solvation -41.342 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -72.705 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.880 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.221 kcal (6) G-S(sol) free energy of system = (1) + (5) -79.585 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.91 seconds