Wall clock time and date at job start Thu Jan 16 2020 23:33:41 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= 0 * 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 C 2 2 C 1.53006 * 1 3 3 C 1.52999 * 109.46997 * 2 1 4 4 C 1.52997 * 109.47317 * 60.00177 * 3 2 1 5 5 N 1.46902 * 109.47075 * 59.99986 * 4 3 2 6 6 H 1.00901 * 109.47186 * 59.99673 * 5 4 3 7 7 H 1.00902 * 109.46701 * 299.99663 * 5 4 3 8 8 C 1.46901 * 109.46784 * 180.02562 * 5 4 3 9 9 C 1.50701 * 109.46921 * 179.97438 * 8 5 4 10 10 C 1.37946 * 120.06395 * 260.00101 * 9 8 5 11 11 C 1.38392 * 120.12466 * 179.97438 * 10 9 8 12 12 C 1.38349 * 120.24266 * 0.03966 * 11 10 9 13 13 C 1.37999 * 120.12253 * 359.97438 * 12 11 10 14 14 C 1.39372 * 119.87434 * 359.72249 * 13 12 11 15 Xx 1.57004 * 120.11997 * 180.27632 * 14 13 12 16 15 O 1.41994 * 119.99555 * 180.27568 * 15 14 13 17 16 O 1.42001 * 119.99945 * 0.27363 * 15 14 13 18 17 C 1.50706 * 109.46573 * 180.02562 * 3 2 1 19 18 O 1.21921 * 119.99653 * 239.99551 * 18 3 2 20 19 O 1.21918 * 119.99993 * 59.99907 * 18 3 2 21 20 C 1.50697 * 109.46961 * 299.99735 * 3 2 1 22 21 C 1.38231 * 119.99893 * 119.73425 * 21 3 2 23 22 C 1.38238 * 120.00154 * 179.76373 * 22 21 3 24 23 C 1.38230 * 119.99766 * 0.48461 * 23 22 21 25 24 C 1.38237 * 120.00286 * 359.79025 * 24 23 22 26 25 C 1.38233 * 119.99732 * 359.95218 * 25 24 23 27 26 H 1.09000 * 109.46866 * 300.00212 * 1 2 3 28 27 H 1.08993 * 109.46765 * 59.99812 * 1 2 3 29 28 H 1.08998 * 109.46884 * 180.02562 * 1 2 3 30 29 H 1.09000 * 109.46866 * 239.99788 * 2 1 3 31 30 H 1.09004 * 109.47107 * 119.99897 * 2 1 3 32 31 H 1.09002 * 109.47153 * 299.99641 * 4 3 2 33 32 H 1.09001 * 109.46832 * 179.97438 * 4 3 2 34 33 H 1.09002 * 109.47401 * 59.99682 * 8 5 4 35 34 H 1.09001 * 109.46874 * 299.99694 * 8 5 4 36 35 H 1.08006 * 119.93798 * 359.96871 * 10 9 8 37 36 H 1.07991 * 119.87836 * 180.02562 * 11 10 9 38 37 H 1.08005 * 119.93740 * 179.97438 * 12 11 10 39 38 H 1.07994 * 120.05949 * 180.02562 * 13 12 11 40 39 H 0.96701 * 113.99755 * 180.02562 * 16 15 14 41 40 H 0.96696 * 113.99876 * 179.97438 * 17 15 14 42 41 H 1.08005 * 120.00050 * 359.97438 * 22 21 3 43 42 H 1.07999 * 120.00223 * 180.24438 * 23 22 21 44 43 H 1.08002 * 120.00150 * 179.76150 * 24 23 22 45 44 H 1.08002 * 120.00202 * 179.97438 * 25 24 23 46 45 H 1.08001 * 120.00065 * 179.97438 * 26 25 24 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5301 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 1.5301 2.1638 1.2492 5 7 2.0198 1.4713 2.4487 6 1 3.0288 1.4712 2.4486 7 1 1.6834 0.5200 2.4487 8 6 1.5296 2.1635 3.6481 9 6 2.0315 1.4527 4.8785 10 6 1.2039 0.5862 5.5619 11 6 1.6636 -0.0676 6.6917 12 6 2.9543 0.1443 7.1427 13 6 3.7907 1.0093 6.4670 14 6 3.3350 1.6654 5.3250 15 8 3.8149 3.3174 3.3883 16 8 5.6109 2.8607 5.0054 17 6 3.5471 1.4424 -0.0006 18 8 4.1571 1.9702 0.9136 19 8 4.1563 0.9145 -0.9154 20 6 1.5377 2.1528 -1.2305 21 6 0.7384 3.2735 -1.1037 22 6 0.2817 3.9280 -2.2324 23 6 0.6159 3.4559 -3.4879 24 6 1.4106 2.3319 -3.6147 25 6 1.8717 1.6806 -2.4860 26 1 -0.3633 0.5139 0.8900 27 1 -0.3632 0.5138 -0.8899 28 1 -0.3633 -1.0277 0.0005 29 1 1.8934 -0.5139 -0.8900 30 1 1.8934 -0.5138 0.8900 31 1 0.4401 2.1638 1.2492 32 1 1.8938 3.1913 1.2494 33 1 0.4396 2.1631 3.6479 34 1 1.8927 3.1913 3.6482 35 1 0.1952 0.4176 5.2146 36 1 1.0125 -0.7455 7.2234 37 1 3.3078 -0.3682 8.0252 38 1 4.7981 1.1736 6.8197 39 1 4.4700 3.8988 2.9786 40 1 6.1184 3.4797 4.4628 41 1 0.4736 3.6397 -0.1228 42 1 -0.3396 4.8058 -2.1333 43 1 0.2559 3.9650 -4.3697 44 1 1.6714 1.9628 -4.5956 45 1 2.4922 0.8022 -2.5851 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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=0 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 REAL300018109017.mol2 46 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:33:41 Heat of formation + Delta-G solvation = 119.788176 kcal Electronic energy + Delta-G solvation = -29908.344195 eV Core-core repulsion = 25823.005249 eV Total energy + Delta-G solvation = -4085.338946 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 316.173 amu Computer time = 2.24 seconds Orbital eigenvalues (eV) -42.71464 -41.24950 -39.75734 -38.43877 -36.10175 -34.32861 -33.62008 -33.22582 -32.61770 -32.54823 -31.95191 -31.42022 -29.45542 -27.59552 -26.52088 -24.50809 -23.45883 -23.42100 -22.92277 -21.80793 -20.36852 -19.59627 -18.90266 -18.03684 -17.44990 -17.37813 -17.18123 -16.56397 -16.36799 -15.93012 -15.84120 -15.67230 -15.27518 -15.19726 -15.10229 -14.89304 -14.84976 -14.58342 -14.33594 -13.99040 -13.84289 -13.77240 -13.54542 -13.38065 -13.24741 -13.20168 -12.87108 -12.28123 -12.09258 -11.58099 -11.51494 -11.40887 -11.26950 -11.25111 -11.14514 -10.00322 -9.69061 -9.56921 -9.35412 -9.22151 -8.63633 -6.35952 -3.32861 -1.20202 -0.91734 0.66159 0.75083 0.77503 1.49872 1.97267 2.32781 2.64951 2.76926 2.83778 3.01879 3.06298 3.10509 3.14493 3.24477 3.37813 3.49115 3.58866 3.77218 3.78540 3.89804 3.92540 4.06311 4.13163 4.16345 4.20262 4.21566 4.27030 4.33040 4.34505 4.37909 4.53104 4.54435 4.61263 4.82669 4.86435 4.90282 4.97683 5.11394 5.27627 5.31948 5.43508 5.76871 5.91557 5.97757 6.35248 6.39177 6.62213 8.78520 9.08470 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.160 4.160 2 C -0.110 4.110 3 C -0.115 4.115 4 C 0.028 3.972 5 N -0.493 5.493 6 H 0.447 0.553 7 H 0.402 0.598 8 C 0.047 3.953 9 C -0.138 4.138 10 C -0.066 4.066 11 C -0.112 4.112 12 C -0.053 4.053 13 C -0.111 4.111 14 C 0.299 3.701 15 O -0.633 6.633 16 O -0.616 6.616 17 C 0.497 3.503 18 O -0.671 6.671 19 O -0.646 6.646 20 C -0.047 4.047 21 C -0.136 4.136 22 C -0.121 4.121 23 C -0.126 4.126 24 C -0.118 4.118 25 C -0.089 4.089 26 H 0.044 0.956 27 H 0.068 0.932 28 H 0.062 0.938 29 H 0.092 0.908 30 H 0.051 0.949 31 H 0.112 0.888 32 H 0.128 0.872 33 H 0.130 0.870 34 H 0.164 0.836 35 H 0.168 0.832 36 H 0.161 0.839 37 H 0.169 0.831 38 H 0.177 0.823 39 H 0.356 0.644 40 H 0.349 0.651 41 H 0.114 0.886 42 H 0.119 0.881 43 H 0.119 0.881 44 H 0.122 0.878 45 H 0.137 0.863 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.441 -3.725 14.073 19.813 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 C -0.217 4.217 2 C -0.148 4.148 3 C -0.118 4.118 4 C -0.095 4.095 5 N -0.002 5.002 6 H 0.299 0.701 7 H 0.232 0.768 8 C -0.075 4.075 9 C -0.139 4.139 10 C -0.084 4.084 11 C -0.129 4.129 12 C -0.071 4.071 13 C -0.128 4.128 14 C 0.284 3.716 15 O -0.466 6.466 16 O -0.444 6.444 17 C 0.330 3.670 18 O -0.587 6.587 19 O -0.556 6.556 20 C -0.047 4.047 21 C -0.154 4.154 22 C -0.139 4.139 23 C -0.144 4.144 24 C -0.136 4.136 25 C -0.107 4.107 26 H 0.063 0.937 27 H 0.087 0.913 28 H 0.081 0.919 29 H 0.111 0.889 30 H 0.069 0.931 31 H 0.130 0.870 32 H 0.147 0.853 33 H 0.148 0.852 34 H 0.181 0.819 35 H 0.186 0.814 36 H 0.179 0.821 37 H 0.186 0.814 38 H 0.194 0.806 39 H 0.197 0.803 40 H 0.186 0.814 41 H 0.132 0.868 42 H 0.137 0.863 43 H 0.137 0.863 44 H 0.140 0.860 45 H 0.154 0.846 Dipole moment (debyes) X Y Z Total from point charges -13.912 -4.320 14.714 20.705 hybrid contribution 1.180 1.131 -1.007 1.920 sum -12.732 -3.189 13.707 18.978 Atomic orbital electron populations 1.21967 0.95384 1.02246 1.02076 1.21547 0.95444 0.94286 1.03532 1.21564 1.05567 0.94572 0.90099 1.23577 1.01211 1.01082 0.83609 1.44784 1.25582 1.16420 1.13421 0.70063 0.76793 1.22384 1.02573 1.02312 0.80277 1.20140 0.90185 1.02352 1.01232 1.21444 0.99427 0.92789 0.94768 1.21759 0.96292 0.99081 0.95792 1.21591 0.92030 0.94377 0.99075 1.21835 1.04462 0.94591 0.91939 1.29193 0.76939 0.79787 0.85721 1.92996 1.34046 1.68469 1.51069 1.93417 1.33411 1.68450 1.49141 1.18040 0.84297 0.79588 0.85099 1.90619 1.68302 1.56808 1.42972 1.90766 1.68448 1.53658 1.42773 1.19073 0.96820 0.95438 0.93405 1.20948 0.99716 0.96399 0.98384 1.21021 1.00570 0.99758 0.92599 1.21158 0.98940 0.96882 0.97421 1.21228 0.97700 0.95904 0.98788 1.21219 0.97416 1.00780 0.91285 0.93704 0.91319 0.91941 0.88909 0.93072 0.87010 0.85344 0.85154 0.81925 0.81426 0.82128 0.81381 0.80614 0.80349 0.81444 0.86779 0.86281 0.86256 0.86007 0.84559 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 29. 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 C -0.16 0.48 9.31 37.16 0.35 0.82 16 2 C -0.11 -0.02 4.37 -26.73 -0.12 -0.13 16 3 C -0.11 -0.29 0.40 -156.81 -0.06 -0.35 16 4 C 0.03 -0.09 2.36 -3.82 -0.01 -0.10 16 5 N -0.49 2.91 1.51 -115.05 -0.17 2.73 16 6 H 0.45 -0.48 4.31 -39.29 -0.17 -0.65 16 7 H 0.40 -3.67 6.78 -39.29 -0.27 -3.93 16 8 C 0.05 -0.40 4.64 -4.97 -0.02 -0.43 16 9 C -0.14 1.10 5.38 -104.29 -0.56 0.54 16 10 C -0.07 0.71 9.66 -39.63 -0.38 0.33 16 11 C -0.11 1.15 10.04 -39.48 -0.40 0.75 16 12 C -0.05 0.46 10.03 -39.63 -0.40 0.07 16 13 C -0.11 0.61 9.75 -39.25 -0.38 0.22 16 14 C 0.30 -1.14 9.76 -38.72 -0.38 -1.52 16 15 O -0.63 -1.27 11.48 -62.46 -0.72 -1.99 16 16 O -0.62 -3.13 17.25 -57.73 -1.00 -4.12 16 17 C 0.50 5.24 6.46 36.01 0.23 5.47 16 18 O -0.67 -7.84 13.87 -23.95 -0.33 -8.17 16 19 O -0.65 -10.34 16.02 -20.22 -0.32 -10.67 16 20 C -0.05 -0.19 3.49 -104.63 -0.36 -0.55 16 21 C -0.14 -0.27 8.98 -39.58 -0.36 -0.62 16 22 C -0.12 -0.28 10.05 -39.58 -0.40 -0.68 16 23 C -0.13 -0.41 10.05 -39.58 -0.40 -0.81 16 24 C -0.12 -0.54 10.05 -39.58 -0.40 -0.94 16 25 C -0.09 -0.54 8.46 -39.58 -0.34 -0.88 16 26 H 0.04 -0.28 6.43 -51.93 -0.33 -0.62 16 27 H 0.07 -0.06 7.22 -51.93 -0.37 -0.44 16 28 H 0.06 -0.21 8.14 -51.93 -0.42 -0.63 16 29 H 0.09 0.31 7.33 -51.93 -0.38 -0.07 16 30 H 0.05 -0.11 6.65 -51.93 -0.35 -0.46 16 31 H 0.11 -0.82 5.79 -51.93 -0.30 -1.12 16 32 H 0.13 -0.20 7.49 -51.93 -0.39 -0.59 16 33 H 0.13 -1.72 8.00 -51.93 -0.42 -2.14 16 34 H 0.16 -1.00 5.80 -51.93 -0.30 -1.30 16 35 H 0.17 -2.37 8.03 -52.48 -0.42 -2.79 16 36 H 0.16 -1.99 8.06 -52.49 -0.42 -2.41 16 37 H 0.17 -1.83 8.06 -52.48 -0.42 -2.25 16 38 H 0.18 -0.80 7.77 -52.49 -0.41 -1.21 16 39 H 0.36 1.23 8.90 45.56 0.41 1.63 16 40 H 0.35 1.26 8.90 45.56 0.41 1.66 16 41 H 0.11 -0.17 5.90 -52.48 -0.31 -0.47 16 42 H 0.12 0.01 8.06 -52.49 -0.42 -0.41 16 43 H 0.12 0.16 8.06 -52.49 -0.42 -0.27 16 44 H 0.12 0.37 8.06 -52.49 -0.42 -0.05 16 45 H 0.14 1.09 6.51 -52.49 -0.34 0.74 16 LS Contribution 353.61 15.07 5.33 5.33 Total: 0.00 -25.38 353.61 -8.08 -33.46 By element: Atomic # 1 Polarization: -11.28 SS G_CDS: -6.48 Total: -17.76 kcal Atomic # 6 Polarization: 5.57 SS G_CDS: -4.38 Total: 1.19 kcal Atomic # 7 Polarization: 2.91 SS G_CDS: -0.17 Total: 2.73 kcal Atomic # 8 Polarization: -22.58 SS G_CDS: -2.37 Total: -24.95 kcal Total LS contribution 5.33 Total: 5.33 kcal Total: -25.38 -8.08 -33.46 kcal The number of atoms in the molecule is 45 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. REAL300018109017.mol2 46 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 153.245 kcal (2) G-P(sol) polarization free energy of solvation -25.380 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 127.864 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.076 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -33.457 kcal (6) G-S(sol) free energy of system = (1) + (5) 119.788 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.24 seconds