Wall clock time and date at job start Mon Jan 13 2020 22:19:49 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 1.21927 * 1 3 3 O 1.21922 * 119.99964 * 2 1 4 4 C 1.50706 * 119.99752 * 179.97438 * 2 1 3 5 5 N 1.46496 * 109.46808 * 0.02562 * 4 2 1 6 6 C 1.45758 * 117.94351 * 269.72990 * 5 4 2 7 7 C 1.52740 * 110.58776 * 198.89703 * 6 5 4 8 8 C 1.53343 * 108.82292 * 309.61592 * 7 6 5 9 9 C 1.53064 * 108.42727 * 67.36652 * 8 7 6 10 10 C 1.50697 * 109.33652 * 191.01798 * 9 8 7 11 11 O 1.21281 * 120.00055 * 85.61099 * 10 9 8 12 12 N 1.34778 * 120.00151 * 265.61957 * 10 9 8 13 13 C 1.46930 * 120.62910 * 5.08505 * 12 10 9 14 14 C 1.53620 * 108.53999 * 126.37291 * 13 12 10 15 15 C 1.53046 * 109.24573 * 54.85928 * 14 13 12 16 16 C 1.52988 * 109.46281 * 178.48798 * 15 14 13 17 Xx 1.57001 * 109.47334 * 295.06594 * 16 15 14 18 17 O 1.42007 * 119.99843 * 149.99816 * 17 16 15 19 18 O 1.41997 * 120.00109 * 330.00422 * 17 16 15 20 19 C 1.53043 * 109.53349 * 298.51335 * 15 14 13 21 20 C 1.46931 * 120.63187 * 185.37375 * 12 10 9 22 21 C 1.33351 * 117.94828 * 90.00389 * 5 4 2 23 22 O 1.21277 * 118.24659 * 357.74160 * 22 5 4 24 23 H 1.08998 * 109.47043 * 240.00335 * 4 2 1 25 24 H 1.08999 * 109.46606 * 120.00282 * 4 2 1 26 25 H 1.08993 * 109.30238 * 319.39340 * 6 5 4 27 26 H 1.08997 * 109.29715 * 78.77138 * 6 5 4 28 27 H 1.09007 * 109.66410 * 189.73226 * 7 6 5 29 28 H 1.08999 * 109.53614 * 69.41525 * 7 6 5 30 29 H 1.09001 * 109.67137 * 307.63547 * 8 7 6 31 30 H 1.08995 * 109.68173 * 187.10701 * 8 7 6 32 31 H 1.09007 * 109.40129 * 71.23453 * 9 8 7 33 32 H 1.08997 * 109.58526 * 246.20593 * 13 12 10 34 33 H 1.09001 * 109.58519 * 6.63166 * 13 12 10 35 34 H 1.08998 * 109.63862 * 294.86236 * 14 13 12 36 35 H 1.09004 * 109.43503 * 174.72419 * 14 13 12 37 36 H 1.08999 * 109.45891 * 58.52307 * 15 14 13 38 37 H 1.09005 * 109.47435 * 55.07001 * 16 15 14 39 38 H 1.09007 * 109.47505 * 175.06402 * 16 15 14 40 39 H 0.96696 * 113.99564 * 180.02562 * 18 17 16 41 40 H 0.96695 * 113.99769 * 180.02562 * 19 17 16 42 41 H 1.09003 * 109.49519 * 301.40878 * 20 15 14 43 42 H 1.09003 * 109.49757 * 181.31538 * 20 15 14 44 43 H 1.08996 * 109.58664 * 353.36590 * 21 12 10 45 44 H 1.08993 * 109.58717 * 113.79289 * 21 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3052 0.0006 5 7 1.0207 -2.4186 0.0005 6 6 0.5809 -2.9413 1.2880 7 6 -0.0079 -4.3414 1.1265 8 6 -1.0468 -4.3142 -0.0011 9 6 -0.3189 -4.0609 -1.3236 10 6 -1.3299 -3.7613 -2.4002 11 8 -1.7367 -2.6289 -2.5519 12 7 -1.7822 -4.7519 -3.1944 13 6 -1.3849 -6.1456 -2.9527 14 6 -2.6546 -7.0035 -2.8433 15 6 -3.5088 -6.8023 -4.0971 16 6 -4.7566 -7.6833 -4.0105 17 8 -5.1231 -10.1640 -3.3603 18 8 -3.1589 -9.5928 -4.7260 19 6 -3.9275 -5.3339 -4.2009 20 6 -2.6768 -4.4577 -4.3222 21 6 0.6150 -2.8939 -1.1776 22 8 1.0215 -2.3545 -2.1849 23 1 2.5993 -1.3626 0.8906 24 1 2.5994 -1.3632 -0.8894 25 1 1.4306 -2.9824 1.9694 26 1 -0.1794 -2.2805 1.7044 27 1 -0.4860 -4.6479 2.0570 28 1 0.7864 -5.0441 0.8749 29 1 -1.7653 -3.5150 0.1812 30 1 -1.5657 -5.2716 -0.0453 31 1 0.2510 -4.9484 -1.5989 32 1 -0.7716 -6.4997 -3.7812 33 1 -0.8187 -6.2083 -2.0234 34 1 -3.2240 -6.7046 -1.9633 35 1 -2.3763 -8.0539 -2.7576 36 1 -2.9303 -7.0780 -4.9788 37 1 -5.2892 -7.4690 -3.0839 38 1 -5.4076 -7.4758 -4.8599 39 1 -4.7825 -11.0663 -3.4300 40 1 -2.9803 -10.5421 -4.6840 41 1 -4.4849 -5.0506 -3.3080 42 1 -4.5552 -5.1959 -5.0813 43 1 -2.9633 -3.4064 -4.2968 44 1 -2.1666 -4.6770 -5.2601 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300009850779.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 22:19:49 Heat of formation + Delta-G solvation = -106.067139 kcal Electronic energy + Delta-G solvation = -30074.596419 eV Core-core repulsion = 25647.696039 eV Total energy + Delta-G solvation = -4426.900380 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.175 amu Computer time = 1.26 seconds Orbital eigenvalues (eV) -40.98462 -39.61004 -37.92678 -36.62637 -35.98502 -34.47802 -33.48126 -32.00228 -31.91405 -31.68820 -31.31951 -29.84303 -28.47166 -26.74993 -25.00458 -24.01003 -23.35804 -22.10462 -21.31520 -19.70874 -18.55451 -17.70839 -17.32581 -16.59640 -16.02838 -15.80166 -15.57917 -15.10210 -15.04177 -14.84949 -14.73479 -14.38801 -14.10743 -13.88579 -13.76736 -13.69381 -13.52321 -13.21341 -13.09440 -12.97785 -12.86691 -12.69853 -12.21056 -12.01456 -11.89558 -11.76604 -11.42486 -11.35944 -11.23549 -11.13137 -10.96292 -10.50270 -10.05088 -9.97322 -9.63192 -9.07954 -8.98161 -8.88862 -8.38413 -7.48590 -7.36030 -6.70618 -5.32165 -1.70635 2.54783 2.66316 3.15784 3.34422 3.48141 3.64519 3.75807 3.86779 4.10200 4.31366 4.39940 4.53923 4.63137 4.68940 4.74070 4.76834 4.88954 4.93414 5.04449 5.09984 5.18360 5.27968 5.34400 5.42826 5.51615 5.53570 5.58160 5.61270 5.69518 5.80775 5.86725 6.04066 6.24273 6.32645 6.50169 6.70179 6.91012 7.13884 7.17126 7.50753 7.68381 8.17379 8.23940 8.90738 10.68583 11.07432 Molecular weight = 314.18amu Principal moments of inertia in cm(-1) A = 0.024492 B = 0.003461 C = 0.003257 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1142.972604 B = 8087.137178 C = 8595.257154 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.485 3.515 3 O -0.705 6.705 4 C 0.041 3.959 5 N -0.567 5.567 6 C 0.112 3.888 7 C -0.130 4.130 8 C -0.111 4.111 9 C -0.121 4.121 10 C 0.537 3.463 11 O -0.496 6.496 12 N -0.624 5.624 13 C 0.106 3.894 14 C -0.133 4.133 15 C -0.148 4.148 16 C 0.384 3.616 17 O -0.731 6.731 18 O -0.714 6.714 19 C -0.114 4.114 20 C 0.120 3.880 21 C 0.532 3.468 22 O -0.543 6.543 23 H 0.071 0.929 24 H 0.083 0.917 25 H 0.071 0.929 26 H 0.071 0.929 27 H 0.087 0.913 28 H 0.071 0.929 29 H 0.083 0.917 30 H 0.076 0.924 31 H 0.115 0.885 32 H 0.076 0.924 33 H 0.094 0.906 34 H 0.076 0.924 35 H 0.100 0.900 36 H 0.128 0.872 37 H 0.140 0.860 38 H 0.138 0.862 39 H 0.327 0.673 40 H 0.327 0.673 41 H 0.086 0.914 42 H 0.093 0.907 43 H 0.109 0.891 44 H 0.076 0.924 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.330 -21.568 -4.228 24.285 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 -0.595 6.595 2 C 0.319 3.681 3 O -0.622 6.622 4 C -0.084 4.084 5 N -0.298 5.298 6 C -0.011 4.011 7 C -0.168 4.168 8 C -0.149 4.149 9 C -0.145 4.145 10 C 0.324 3.676 11 O -0.367 6.367 12 N -0.361 5.361 13 C -0.017 4.017 14 C -0.171 4.171 15 C -0.166 4.166 16 C 0.341 3.659 17 O -0.562 6.562 18 O -0.545 6.545 19 C -0.152 4.152 20 C -0.003 4.003 21 C 0.317 3.683 22 O -0.421 6.421 23 H 0.090 0.910 24 H 0.101 0.899 25 H 0.090 0.910 26 H 0.090 0.910 27 H 0.106 0.894 28 H 0.089 0.911 29 H 0.102 0.898 30 H 0.094 0.906 31 H 0.133 0.867 32 H 0.094 0.906 33 H 0.113 0.887 34 H 0.095 0.905 35 H 0.119 0.881 36 H 0.146 0.854 37 H 0.158 0.842 38 H 0.156 0.844 39 H 0.161 0.839 40 H 0.161 0.839 41 H 0.105 0.895 42 H 0.112 0.888 43 H 0.127 0.873 44 H 0.094 0.906 Dipole moment (debyes) X Y Z Total from point charges -10.962 -18.765 -4.783 22.252 hybrid contribution 0.663 -2.256 0.013 2.351 sum -10.299 -21.020 -4.770 23.889 Atomic orbital electron populations 1.90629 1.17577 1.90171 1.61132 1.18465 0.86805 0.86164 0.76658 1.90639 1.74177 1.33890 1.63446 1.22952 0.92954 0.90672 1.01806 1.46672 1.44886 1.33532 1.04698 1.21318 1.00044 0.94074 0.85674 1.21831 0.98581 0.97105 0.99236 1.21617 0.98527 1.03015 0.91732 1.21415 0.96666 1.00012 0.96392 1.19986 0.81579 0.84534 0.81533 1.90839 1.56499 1.20643 1.68713 1.48103 1.49919 1.07203 1.30862 1.21871 0.96263 0.80266 1.03268 1.22165 0.96733 1.02530 0.95657 1.22513 0.97438 0.92063 1.04590 1.31942 0.93705 0.34021 1.06231 1.93426 1.54821 1.26390 1.81527 1.93425 1.56013 1.23642 1.81372 1.22104 1.00400 0.88045 1.04672 1.21478 0.88503 1.00931 0.89367 1.18824 0.81651 0.84061 0.83755 1.90691 1.56746 1.58943 1.35751 0.91031 0.89896 0.91041 0.91049 0.89445 0.91060 0.89811 0.90577 0.86704 0.90584 0.88734 0.90512 0.88144 0.85429 0.84236 0.84435 0.83899 0.83881 0.89490 0.88825 0.87258 0.90590 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 -25.50 17.32 -20.23 -0.35 -25.85 16 2 C 0.48 16.90 8.11 36.01 0.29 17.19 16 3 O -0.70 -26.84 18.00 -20.23 -0.36 -27.20 16 4 C 0.04 1.09 5.76 -5.19 -0.03 1.06 16 5 N -0.57 -12.90 2.30 -176.45 -0.41 -13.31 16 6 C 0.11 1.91 6.38 -4.58 -0.03 1.88 16 7 C -0.13 -1.49 6.01 -26.69 -0.16 -1.65 16 8 C -0.11 -1.38 5.26 -26.52 -0.14 -1.52 16 9 C -0.12 -1.89 1.97 -93.14 -0.18 -2.07 16 10 C 0.54 8.87 6.30 -10.99 -0.07 8.80 16 11 O -0.50 -11.15 15.58 -6.33 -0.10 -11.25 16 12 N -0.62 -6.66 2.97 -172.51 -0.51 -7.17 16 13 C 0.11 0.77 6.18 -3.49 -0.02 0.75 16 14 C -0.13 -0.71 5.38 -26.39 -0.14 -0.85 16 15 C -0.15 -0.54 1.95 -90.58 -0.18 -0.71 16 16 C 0.38 1.10 8.82 37.15 0.33 1.43 16 17 O -0.73 -10.59 17.78 -57.73 -1.03 -11.62 16 18 O -0.71 -9.40 16.37 -57.73 -0.94 -10.34 16 19 C -0.11 -0.36 5.36 -26.61 -0.14 -0.50 16 20 C 0.12 0.97 6.44 -3.71 -0.02 0.94 16 21 C 0.53 12.09 6.63 -11.87 -0.08 12.02 16 22 O -0.54 -14.97 15.35 -6.32 -0.10 -15.07 16 23 H 0.07 1.66 7.86 -51.93 -0.41 1.25 16 24 H 0.08 2.26 7.20 -51.93 -0.37 1.89 16 25 H 0.07 1.04 7.92 -51.93 -0.41 0.63 16 26 H 0.07 1.37 8.14 -51.93 -0.42 0.95 16 27 H 0.09 0.75 8.14 -51.93 -0.42 0.33 16 28 H 0.07 0.69 8.12 -51.93 -0.42 0.27 16 29 H 0.08 1.28 8.09 -51.93 -0.42 0.85 16 30 H 0.08 0.63 7.88 -51.93 -0.41 0.22 16 31 H 0.12 1.37 6.18 -51.93 -0.32 1.05 16 32 H 0.08 0.54 8.14 -51.93 -0.42 0.12 16 33 H 0.09 0.63 5.30 -51.93 -0.28 0.36 16 34 H 0.08 0.34 8.14 -51.93 -0.42 -0.08 16 35 H 0.10 0.69 7.71 -51.93 -0.40 0.29 16 36 H 0.13 0.64 7.73 -51.93 -0.40 0.23 16 37 H 0.14 0.03 8.14 -51.93 -0.42 -0.40 16 38 H 0.14 -0.15 8.14 -51.92 -0.42 -0.57 16 39 H 0.33 4.19 8.90 45.56 0.41 4.59 16 40 H 0.33 3.94 8.90 45.56 0.41 4.35 16 41 H 0.09 0.25 8.14 -51.93 -0.42 -0.17 16 42 H 0.09 0.04 8.14 -51.93 -0.42 -0.39 16 43 H 0.11 1.16 7.00 -51.93 -0.36 0.80 16 44 H 0.08 0.53 8.14 -51.93 -0.42 0.11 16 LS Contribution 358.30 15.07 5.40 5.40 Total: -1.00 -56.78 358.30 -6.18 -62.96 By element: Atomic # 1 Polarization: 23.88 SS G_CDS: -7.20 Total: 16.68 kcal Atomic # 6 Polarization: 37.35 SS G_CDS: -0.58 Total: 36.78 kcal Atomic # 7 Polarization: -19.57 SS G_CDS: -0.92 Total: -20.48 kcal Atomic # 8 Polarization: -98.45 SS G_CDS: -2.88 Total: -101.33 kcal Total LS contribution 5.40 Total: 5.40 kcal Total: -56.78 -6.18 -62.96 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. REAL300009850779.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 -43.107 kcal (2) G-P(sol) polarization free energy of solvation -56.783 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -99.890 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.177 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -62.961 kcal (6) G-S(sol) free energy of system = (1) + (5) -106.067 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.26 seconds