Wall clock time and date at job start Tue Jan 14 2020 12:21:51 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21282 * 1 3 3 C 1.50701 * 119.99462 * 2 1 4 4 C 1.53000 * 109.47422 * 0.02562 * 3 2 1 5 5 C 1.50701 * 109.47422 * 179.97438 * 4 3 2 6 6 C 1.38058 * 120.14382 * 264.98352 * 5 4 3 7 7 C 1.38396 * 120.05545 * 180.02562 * 6 5 4 8 8 C 1.38369 * 120.38123 * 0.02562 * 7 6 5 9 9 C 1.38042 * 120.04711 * 359.93016 * 8 7 6 10 10 C 1.39091 * 120.14181 * 84.99848 * 5 4 3 11 Xx 1.57031 * 132.97409 * 359.96533 * 10 5 4 12 11 O 1.42001 * 126.47573 * 359.97438 * 11 10 5 13 12 O 1.42102 * 107.03987 * 180.02562 * 11 10 5 14 13 C 1.42659 * 108.78940 * 359.97438 * 13 11 10 15 14 N 1.34768 * 120.00461 * 180.02562 * 2 1 3 16 15 C 1.46501 * 119.99737 * 0.02562 * 15 2 1 17 16 C 1.50707 * 109.47004 * 179.97438 * 16 15 2 18 17 N 1.31699 * 126.18230 * 359.71090 * 17 16 15 19 18 C 1.34342 * 105.81697 * 179.85828 * 18 17 16 20 19 O 1.21904 * 126.56252 * 180.12985 * 19 18 17 21 20 O 1.34135 * 106.86727 * 0.40368 * 19 18 17 22 21 N 1.21345 * 109.55091 * 359.74677 * 21 19 18 23 22 H 1.08998 * 109.47041 * 240.00378 * 3 2 1 24 23 H 1.09001 * 109.47411 * 120.00436 * 3 2 1 25 24 H 1.08998 * 109.46749 * 60.00144 * 4 3 2 26 25 H 1.09001 * 109.47138 * 300.00548 * 4 3 2 27 26 H 1.08002 * 119.97463 * 0.03878 * 6 5 4 28 27 H 1.08004 * 119.81170 * 179.97438 * 7 6 5 29 28 H 1.08005 * 119.96472 * 179.97438 * 8 7 6 30 29 H 0.96704 * 113.99732 * 180.02562 * 12 11 10 31 30 H 1.09002 * 109.50329 * 119.98732 * 14 13 11 32 31 H 1.09000 * 109.50480 * 240.06194 * 14 13 11 33 32 H 0.96997 * 120.00503 * 179.97438 * 15 2 1 34 33 H 1.08998 * 109.47183 * 299.99507 * 16 15 2 35 34 H 1.08996 * 109.47400 * 60.00086 * 16 15 2 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 1.2128 0.0000 0.0000 3 6 1.9662 1.3052 0.0000 4 6 0.9719 2.4681 0.0006 5 6 1.7253 3.7732 0.0013 6 6 1.9815 4.4253 1.1909 7 6 2.6731 5.6240 1.1893 8 6 3.1115 6.1774 -0.0007 9 6 2.8616 5.5336 -1.1959 10 6 2.1652 4.3263 -1.1967 11 8 1.4195 2.6865 -3.1686 12 8 2.7007 4.8532 -3.4833 13 6 3.2020 5.8740 -2.6220 14 7 1.8868 -1.1671 -0.0005 15 6 1.1543 -2.4358 -0.0017 16 6 2.1337 -3.5813 -0.0027 17 7 3.4469 -3.4814 -0.0080 18 6 3.9100 -4.7424 -0.0035 19 8 5.0795 -5.0865 -0.0039 20 8 2.8393 -5.5503 -0.0047 21 7 1.8264 -4.8821 -0.0043 22 1 2.5928 1.3630 -0.8900 23 1 2.5929 1.3630 0.8899 24 1 0.3457 2.4101 0.8909 25 1 0.3448 2.4104 -0.8891 26 1 1.6422 3.9994 2.1236 27 1 2.8710 6.1310 2.1222 28 1 3.6503 7.1135 0.0059 29 1 1.4557 2.5803 -4.1291 30 1 4.2843 5.9432 -2.7311 31 1 2.7479 6.8289 -2.8866 32 1 2.8567 -1.1671 -0.0009 33 1 0.5274 -2.4942 0.8881 34 1 0.5280 -2.4931 -0.8919 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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=WATER REAL300025558113.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:21:51 Heat of formation + Delta-G solvation = 32.167346 kcal Electronic energy + Delta-G solvation = -23780.686422 eV Core-core repulsion = 19722.282534 eV Total energy + Delta-G solvation = -4058.403888 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 291.108 amu Computer time = 1.86 seconds Orbital eigenvalues (eV) -45.00408 -41.28939 -40.63563 -38.17433 -36.99059 -36.44836 -35.02007 -34.74932 -33.03261 -31.95545 -31.47545 -30.78108 -28.51761 -26.72960 -25.69334 -23.75003 -22.76947 -22.40927 -21.93702 -21.13509 -18.60033 -18.44113 -17.83639 -17.36397 -17.08066 -16.95448 -16.63572 -16.09387 -15.94745 -15.81646 -15.57269 -15.18371 -15.10415 -14.51965 -14.47418 -14.42621 -14.09917 -13.92746 -13.80756 -13.50627 -13.44351 -13.06832 -12.47809 -12.18557 -11.78211 -11.46912 -11.21464 -11.10391 -10.91299 -10.82485 -10.54650 -10.19996 -10.00996 -9.91552 -8.79961 -6.86456 -2.87019 -0.55012 -0.31973 1.19863 1.55485 1.97518 2.14066 2.35797 2.76815 2.98437 3.00176 3.16467 3.32244 3.47687 3.69411 3.83526 3.95699 4.03618 4.13518 4.21713 4.37316 4.42917 4.47773 4.48620 4.55571 4.63020 4.70601 4.85649 4.97286 5.01298 5.02900 5.22493 5.32381 5.42075 5.54182 5.86878 6.31507 6.47267 7.11388 7.21419 8.07487 Molecular weight = 291.11amu Principal moments of inertia in cm(-1) A = 0.021182 B = 0.003198 C = 0.003140 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1321.562476 B = 8754.537121 C = 8915.969373 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.579 6.579 2 C 0.517 3.483 3 C -0.127 4.127 4 C -0.064 4.064 5 C -0.082 4.082 6 C -0.060 4.060 7 C -0.062 4.062 8 C -0.070 4.070 9 C -0.079 4.079 10 C 0.262 3.738 11 O -0.675 6.675 12 O -0.548 6.548 13 C 0.075 3.925 14 N -0.714 5.714 15 C 0.234 3.766 16 C 0.177 3.823 17 N -0.636 5.636 18 C 0.458 3.542 19 O -0.623 6.623 20 O -0.074 6.074 21 N -0.481 5.481 22 H 0.085 0.915 23 H 0.141 0.859 24 H 0.122 0.878 25 H 0.059 0.941 26 H 0.210 0.790 27 H 0.213 0.787 28 H 0.211 0.789 29 H 0.339 0.661 30 H 0.081 0.919 31 H 0.086 0.914 32 H 0.417 0.583 33 H 0.101 0.899 34 H 0.086 0.914 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.410 31.897 10.299 33.605 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 -0.459 6.459 2 C 0.305 3.695 3 C -0.166 4.166 4 C -0.102 4.102 5 C -0.082 4.082 6 C -0.076 4.076 7 C -0.079 4.079 8 C -0.087 4.087 9 C -0.079 4.079 10 C 0.254 3.746 11 O -0.506 6.506 12 O -0.494 6.494 13 C -0.006 4.006 14 N -0.367 5.367 15 C 0.108 3.892 16 C -0.099 4.099 17 N -0.413 5.413 18 C 0.205 3.795 19 O -0.518 6.518 20 O -0.118 6.118 21 N -0.234 5.234 22 H 0.104 0.896 23 H 0.159 0.841 24 H 0.140 0.860 25 H 0.078 0.922 26 H 0.226 0.774 27 H 0.230 0.770 28 H 0.227 0.773 29 H 0.174 0.826 30 H 0.099 0.901 31 H 0.103 0.897 32 H 0.254 0.746 33 H 0.119 0.881 34 H 0.104 0.896 Dipole moment (debyes) X Y Z Total from point charges -3.190 31.495 10.867 33.469 hybrid contribution 0.580 -1.471 -2.353 2.835 sum -2.610 30.024 8.514 31.317 Atomic orbital electron populations 1.90671 1.15269 1.88242 1.51761 1.21044 0.87857 0.85867 0.74724 1.21647 0.99027 0.89490 1.06474 1.20371 0.96572 0.87503 1.05735 1.20901 1.00539 0.99934 0.86827 1.21972 0.97573 0.94807 0.93298 1.22269 0.91764 0.93347 1.00506 1.21731 0.99225 1.01524 0.86238 1.22967 0.96905 0.89089 0.98989 1.30231 1.07396 0.87297 0.49699 1.93435 1.82963 1.50020 1.24179 1.95055 1.80282 1.39952 1.34161 1.20928 0.99795 0.94519 0.85373 1.45898 1.11803 1.04553 1.74478 1.19057 0.89281 0.77204 1.03698 1.25588 0.92033 0.93997 0.98237 1.72303 1.08160 1.19410 1.41439 1.23465 0.87550 0.83770 0.84715 1.90777 1.14450 1.81383 1.65228 1.85287 1.14027 1.37577 1.74879 1.75684 1.06938 1.03880 1.36940 0.89610 0.84124 0.86016 0.92239 0.77360 0.77014 0.77282 0.82635 0.90143 0.89671 0.74600 0.88102 0.89574 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 39. 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 -0.58 -21.89 15.98 -3.03 -0.05 -21.94 16 2 C 0.52 16.60 7.83 87.66 0.69 17.28 16 3 C -0.13 -2.88 5.68 29.85 0.17 -2.71 16 4 C -0.06 -1.29 4.62 29.85 0.14 -1.15 16 5 C -0.08 -1.10 5.16 -19.70 -0.10 -1.20 16 6 C -0.06 -0.07 9.68 22.26 0.22 0.14 16 7 C -0.06 0.24 10.04 22.34 0.22 0.47 16 8 C -0.07 -0.02 10.04 22.25 0.22 0.20 16 9 C -0.08 -1.03 6.31 -19.70 -0.12 -1.16 16 10 C 0.26 5.52 9.97 22.75 0.23 5.74 16 11 O -0.67 -28.94 17.75 -128.58 -2.28 -31.22 16 12 O -0.55 -20.34 15.05 -128.58 -1.94 -22.27 16 13 C 0.08 1.57 7.74 71.18 0.55 2.12 16 14 N -0.71 -25.34 5.55 -466.79 -2.59 -27.93 16 15 C 0.23 9.34 6.30 85.63 0.54 9.88 16 16 C 0.18 8.96 8.02 138.21 1.11 10.07 16 17 N -0.64 -35.75 10.50 -431.19 -4.53 -40.27 16 18 C 0.46 28.75 9.62 130.00 1.25 30.00 16 19 O -0.62 -42.08 18.07 18.11 0.33 -41.75 16 20 O -0.07 -4.42 11.35 93.32 1.06 -3.36 16 21 N -0.48 -26.48 12.33 -53.62 -0.66 -27.14 16 22 H 0.09 2.30 8.14 -2.39 -0.02 2.28 16 23 H 0.14 1.96 8.14 -2.39 -0.02 1.94 16 24 H 0.12 1.80 8.01 -2.39 -0.02 1.78 16 25 H 0.06 1.77 7.30 -2.39 -0.02 1.75 16 26 H 0.21 -1.20 8.06 -2.91 -0.02 -1.23 16 27 H 0.21 -2.76 8.06 -2.91 -0.02 -2.79 16 28 H 0.21 -1.61 8.06 -2.91 -0.02 -1.63 16 29 H 0.34 13.59 9.30 -74.05 -0.69 12.90 16 30 H 0.08 1.39 8.14 -2.39 -0.02 1.37 16 31 H 0.09 1.41 8.14 -2.39 -0.02 1.39 16 32 H 0.42 14.93 7.67 -92.71 -0.71 14.21 16 33 H 0.10 3.71 8.14 -2.39 -0.02 3.69 16 34 H 0.09 3.41 8.14 -2.39 -0.02 3.40 16 Total: -1.00 -99.96 312.88 -7.17 -107.13 By element: Atomic # 1 Polarization: 40.70 SS G_CDS: -1.62 Total: 39.07 kcal Atomic # 6 Polarization: 64.57 SS G_CDS: 5.11 Total: 69.68 kcal Atomic # 7 Polarization: -87.57 SS G_CDS: -7.78 Total: -95.35 kcal Atomic # 8 Polarization: -117.66 SS G_CDS: -2.88 Total: -120.54 kcal Total: -99.96 -7.17 -107.13 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. REAL300025558113.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 139.300 kcal (2) G-P(sol) polarization free energy of solvation -99.958 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 39.342 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.174 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -107.133 kcal (6) G-S(sol) free energy of system = (1) + (5) 32.167 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.86 seconds