Wall clock time and date at job start Mon Jan 13 2020 18:54:05 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 1.21537 * 1 3 3 N 1.34779 * 119.99955 * 2 1 4 4 C 1.39930 * 120.00104 * 5.28196 * 3 2 1 5 5 C 1.38905 * 120.00419 * 33.36885 * 4 3 2 6 6 C 1.38023 * 119.99417 * 179.97438 * 5 4 3 7 7 C 1.38871 * 120.00548 * 359.97438 * 6 5 4 8 8 N 1.40235 * 119.99527 * 179.97438 * 7 6 5 9 9 N 1.40017 * 126.26108 * 359.70390 * 8 7 6 10 10 N 1.23647 * 109.32190 * 180.25759 * 9 8 7 11 11 N 1.40030 * 109.31512 * 359.97438 * 10 9 8 12 12 C 1.35054 * 107.47970 * 0.02562 * 11 10 9 13 13 O 1.21809 * 126.79979 * 179.97438 * 12 11 10 14 14 C 1.38872 * 120.00679 * 0.28442 * 7 6 5 15 15 C 1.38017 * 120.00738 * 359.44406 * 14 7 6 16 16 C 1.48050 * 120.00193 * 179.97438 * 2 1 3 17 17 C 1.39548 * 120.02787 * 179.73002 * 16 2 1 18 18 C 1.37865 * 119.97661 * 179.79076 * 17 16 2 19 19 C 1.39343 * 120.02619 * 0.46253 * 18 17 16 20 Xx 1.56995 * 119.97941 * 179.77051 * 19 18 17 21 20 O 1.41999 * 120.00357 * 180.02562 * 20 19 18 22 21 O 1.42007 * 119.99812 * 0.02562 * 20 19 18 23 22 C 1.39349 * 120.04431 * 359.78401 * 19 18 17 24 23 C 1.37861 * 120.02695 * 359.97438 * 23 19 18 25 24 H 0.97001 * 119.99862 * 185.28395 * 3 2 1 26 25 H 1.07998 * 120.00261 * 359.95952 * 5 4 3 27 26 H 1.07996 * 119.99819 * 180.02562 * 6 5 4 28 27 H 1.08006 * 119.99385 * 179.72103 * 14 7 6 29 28 H 1.07996 * 120.00462 * 180.25443 * 15 14 7 30 29 H 1.08008 * 120.01160 * 0.02562 * 17 16 2 31 30 H 1.08003 * 119.98723 * 180.22739 * 18 17 16 32 31 H 0.96698 * 114.00074 * 179.97438 * 21 20 19 33 32 H 0.96698 * 113.99468 * 180.02562 * 22 20 19 34 33 H 1.07999 * 119.98661 * 179.97438 * 23 19 18 35 34 H 1.08007 * 120.01350 * 179.97438 * 24 23 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 1.2154 0.0000 0.0000 3 7 1.8893 1.1672 0.0000 4 6 1.1941 2.3765 0.1116 5 6 0.0336 2.4430 0.8720 6 6 -0.6517 3.6360 0.9823 7 6 -0.1807 4.7699 0.3336 8 7 -0.8774 5.9818 0.4454 9 7 -2.0579 6.1949 1.1676 10 7 -2.4029 7.3762 1.0483 11 7 -1.4806 8.0485 0.2370 12 6 -0.5354 7.1557 -0.1283 13 8 0.4337 7.3672 -0.8354 14 6 0.9765 4.7023 -0.4311 15 6 1.6652 3.5110 -0.5371 16 6 1.9557 -1.2821 0.0006 17 6 3.3511 -1.2828 -0.0051 18 6 4.0394 -2.4773 -0.0002 19 6 3.3423 -3.6838 0.0007 20 8 3.4173 -6.2732 0.0012 21 8 5.5473 -5.0434 0.0006 22 6 1.9488 -3.6843 0.0012 23 6 1.2584 -2.4910 0.0013 24 1 2.8562 1.1690 -0.0774 25 1 -0.3326 1.5612 1.3767 26 1 -1.5537 3.6878 1.5739 27 1 1.3401 5.5833 -0.9392 28 1 2.5674 3.4595 -1.1285 29 1 3.8918 -0.3477 -0.0095 30 1 5.1195 -2.4780 -0.0009 31 1 3.9857 -7.0555 0.0008 32 1 5.9405 -5.9268 0.0003 33 1 1.4094 -4.6199 0.0014 34 1 0.1784 -2.4917 0.0013 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300019772824.mol2 35 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 18:54:05 Heat of formation + Delta-G solvation = 176.123018 kcal Electronic energy + Delta-G solvation = -25481.118748 eV Core-core repulsion = 21232.109195 eV Total energy + Delta-G solvation = -4249.009553 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.099 amu Computer time = 4.99 seconds Orbital eigenvalues (eV) -41.33232 -40.61472 -39.65249 -38.18345 -36.05938 -35.25351 -32.87031 -32.42374 -32.27148 -31.81033 -31.60566 -30.69008 -29.28704 -27.99069 -24.66023 -23.81416 -23.16331 -22.64581 -20.98806 -20.73558 -19.85751 -18.91790 -17.51686 -17.27805 -16.31339 -15.89310 -15.74170 -15.67913 -15.12999 -14.97041 -14.80011 -14.53881 -14.26961 -14.23852 -14.14578 -13.87599 -13.74836 -13.16994 -12.80358 -12.69635 -12.36193 -12.10359 -11.66879 -11.25065 -11.05724 -10.81537 -10.59271 -10.47412 -10.42186 -10.38205 -10.27289 -9.42576 -9.30923 -9.27520 -8.69118 -8.33398 -7.48100 -6.97571 -5.65909 -2.46578 -0.50208 -0.01021 1.36168 1.68678 1.96945 2.46161 2.77149 3.25004 3.37115 3.49155 3.56736 3.69302 3.85139 3.96297 4.10475 4.47641 4.67556 4.78549 4.82648 4.98075 5.09092 5.17590 5.21512 5.32181 5.51096 5.57782 5.73544 5.91872 6.22133 6.34130 6.49226 6.57394 6.68597 7.04537 7.05833 7.11365 7.29628 7.32460 7.45104 7.62085 7.80728 9.54260 10.02557 Molecular weight = 313.10amu Principal moments of inertia in cm(-1) A = 0.041302 B = 0.002352 C = 0.002250 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 677.764116 B =11900.443949 C =12438.706321 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.501 6.501 2 C 0.556 3.444 3 N -0.654 5.654 4 C 0.088 3.912 5 C -0.091 4.091 6 C -0.130 4.130 7 C 0.201 3.799 8 N -0.456 5.456 9 N -0.102 5.102 10 N -0.044 5.044 11 N -0.512 5.512 12 C 0.556 3.444 13 O -0.608 6.608 14 C -0.137 4.137 15 C -0.109 4.109 16 C -0.119 4.119 17 C -0.045 4.045 18 C -0.113 4.113 19 C 0.338 3.662 20 O -0.665 6.665 21 O -0.668 6.668 22 C -0.112 4.112 23 C -0.016 4.016 24 H 0.407 0.593 25 H 0.134 0.866 26 H 0.137 0.863 27 H 0.159 0.841 28 H 0.127 0.873 29 H 0.169 0.831 30 H 0.180 0.820 31 H 0.335 0.665 32 H 0.335 0.665 33 H 0.180 0.820 34 H 0.181 0.819 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.556 -21.274 0.693 23.332 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 -0.376 6.376 2 C 0.342 3.658 3 N -0.299 5.299 4 C -0.006 4.006 5 C -0.111 4.111 6 C -0.152 4.152 7 C 0.102 3.898 8 N -0.277 5.277 9 N -0.099 5.099 10 N -0.042 5.042 11 N -0.402 5.402 12 C 0.251 3.749 13 O -0.488 6.488 14 C -0.159 4.159 15 C -0.130 4.130 16 C -0.122 4.122 17 C -0.064 4.064 18 C -0.130 4.130 19 C 0.327 3.673 20 O -0.494 6.494 21 O -0.497 6.497 22 C -0.130 4.130 23 C -0.034 4.034 24 H 0.243 0.757 25 H 0.152 0.848 26 H 0.154 0.846 27 H 0.176 0.824 28 H 0.145 0.855 29 H 0.186 0.814 30 H 0.197 0.803 31 H 0.171 0.829 32 H 0.170 0.830 33 H 0.197 0.803 34 H 0.199 0.801 Dipole moment (debyes) X Y Z Total from point charges 7.507 -19.231 0.772 20.659 hybrid contribution 2.562 -2.580 -0.456 3.664 sum 10.069 -21.811 0.316 24.025 Atomic orbital electron populations 1.90876 1.12702 1.86725 1.47306 1.17893 0.87313 0.82890 0.77696 1.43180 1.10421 1.04298 1.72009 1.17472 0.96556 0.84584 1.01939 1.20795 0.94631 0.97780 0.97907 1.20789 1.01587 0.90697 1.02098 1.17846 0.91476 0.84829 0.95665 1.50244 1.22587 1.09675 1.45171 1.79579 0.98768 1.14815 1.16773 1.78957 1.18277 0.99177 1.07797 1.80517 1.09885 1.18786 1.30963 1.20599 0.89011 0.81032 0.84297 1.90669 1.31406 1.81643 1.45057 1.21336 0.94594 0.99517 1.00494 1.20615 1.01033 0.91495 0.99854 1.20468 0.93721 0.95010 1.03015 1.21413 0.92423 0.95624 0.96908 1.21552 1.05168 0.85436 1.00863 1.28812 0.80484 0.55316 1.02682 1.93488 1.29326 1.26641 1.99982 1.93482 1.31662 1.24555 1.99983 1.21665 0.89437 1.01111 1.00785 1.21402 1.01737 0.86288 0.94001 0.75671 0.84840 0.84562 0.82369 0.85549 0.81370 0.80320 0.82940 0.82955 0.80264 0.80140 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 74. 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 -0.50 -6.30 14.02 5.33 0.07 -6.23 16 2 C 0.56 4.85 7.52 -12.24 -0.09 4.76 16 3 N -0.65 -5.50 5.29 -10.63 -0.06 -5.55 16 4 C 0.09 1.15 6.28 -83.66 -0.53 0.63 16 5 C -0.09 -1.38 8.65 -39.41 -0.34 -1.72 16 6 C -0.13 -2.38 9.66 -39.43 -0.38 -2.76 16 7 C 0.20 4.36 6.69 -83.54 -0.56 3.80 16 8 N -0.46 -11.88 3.80 -13.97 -0.05 -11.93 16 9 N -0.10 -2.64 12.85 60.35 0.78 -1.87 16 10 N -0.04 -1.21 13.66 60.35 0.82 -0.38 16 11 N -0.51 -15.30 12.93 27.78 0.36 -14.95 16 12 C 0.56 16.34 9.05 -86.41 -0.78 15.56 16 13 O -0.61 -18.38 15.32 5.09 0.08 -18.30 16 14 C -0.14 -2.67 9.39 -39.43 -0.37 -3.04 16 15 C -0.11 -1.56 9.96 -39.41 -0.39 -1.95 16 16 C -0.12 -0.61 5.88 -104.89 -0.62 -1.23 16 17 C -0.05 -0.13 9.53 -39.23 -0.37 -0.50 16 18 C -0.11 -0.50 9.73 -39.31 -0.38 -0.89 16 19 C 0.34 2.46 9.79 -38.76 -0.38 2.09 16 20 O -0.67 -9.19 17.23 -57.73 -0.99 -10.18 16 21 O -0.67 -9.14 17.23 -57.73 -0.99 -10.13 16 22 C -0.11 -0.59 9.74 -39.31 -0.38 -0.97 16 23 C -0.02 -0.07 9.58 -39.23 -0.38 -0.45 16 24 H 0.41 1.74 6.86 -40.82 -0.28 1.46 16 25 H 0.13 1.89 6.41 -52.49 -0.34 1.55 16 26 H 0.14 2.47 7.70 -52.49 -0.40 2.06 16 27 H 0.16 3.49 5.52 -52.48 -0.29 3.20 16 28 H 0.13 1.35 8.06 -52.49 -0.42 0.93 16 29 H 0.17 -0.05 6.40 -52.48 -0.34 -0.39 16 30 H 0.18 0.72 7.75 -52.48 -0.41 0.31 16 31 H 0.34 3.71 8.90 45.56 0.41 4.12 16 32 H 0.34 3.69 8.90 45.56 0.41 4.10 16 33 H 0.18 0.88 7.75 -52.49 -0.41 0.47 16 34 H 0.18 0.69 7.64 -52.48 -0.40 0.29 16 LS Contribution 315.66 15.07 4.76 4.76 Total: -1.00 -39.69 315.66 -3.66 -43.35 By element: Atomic # 1 Polarization: 20.58 SS G_CDS: -2.47 Total: 18.10 kcal Atomic # 6 Polarization: 19.27 SS G_CDS: -5.95 Total: 13.32 kcal Atomic # 7 Polarization: -36.53 SS G_CDS: 1.85 Total: -34.68 kcal Atomic # 8 Polarization: -43.01 SS G_CDS: -1.84 Total: -44.84 kcal Total LS contribution 4.76 Total: 4.76 kcal Total: -39.69 -3.66 -43.35 kcal The number of atoms in the molecule is 34 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. REAL300019772824.mol2 35 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 219.470 kcal (2) G-P(sol) polarization free energy of solvation -39.691 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 179.778 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.655 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.346 kcal (6) G-S(sol) free energy of system = (1) + (5) 176.123 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.00 seconds