Wall clock time and date at job start Mon Jan 13 2020 21:40:27 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 1.21930 * 1 3 3 O 1.21917 * 119.99704 * 2 1 4 4 C 1.50699 * 120.00084 * 180.02562 * 2 1 3 5 5 O 1.42904 * 109.47087 * 359.97438 * 4 2 1 6 6 C 1.35904 * 117.00031 * 179.97438 * 5 4 2 7 7 C 1.38813 * 119.98381 * 359.72684 * 6 5 4 8 8 C 1.38293 * 120.23711 * 179.71842 * 7 6 5 9 9 C 1.37960 * 120.20539 * 0.56042 * 8 7 6 10 10 C 1.39608 * 119.96809 * 359.71495 * 9 8 7 11 11 C 1.47854 * 120.11938 * 180.02562 * 10 9 8 12 12 O 1.21551 * 120.00382 * 129.42801 * 11 10 9 13 13 N 1.34777 * 119.99841 * 309.42729 * 11 10 9 14 14 C 1.46928 * 120.63081 * 3.50886 * 13 11 10 15 15 C 1.52756 * 109.00819 * 233.58015 * 14 13 11 16 16 C 1.53038 * 109.38709 * 305.59373 * 15 14 13 17 Xx 1.56997 * 109.44700 * 181.25553 * 16 15 14 18 17 O 1.42004 * 120.00548 * 29.93230 * 17 16 15 19 18 O 1.42009 * 119.99800 * 209.93685 * 17 16 15 20 19 C 1.53035 * 109.54162 * 61.23715 * 16 15 14 21 20 C 1.46925 * 120.62860 * 183.78703 * 13 11 10 22 21 C 1.38498 * 119.98566 * 179.97438 * 6 5 4 23 22 H 1.08998 * 109.47166 * 240.00174 * 4 2 1 24 23 H 1.08994 * 109.47065 * 119.99296 * 4 2 1 25 24 H 1.07994 * 119.88252 * 359.97438 * 7 6 5 26 25 H 1.07990 * 119.89787 * 180.25110 * 8 7 6 27 26 H 1.08006 * 120.01789 * 179.74797 * 9 8 7 28 27 H 1.08994 * 109.58460 * 353.41927 * 14 13 11 29 28 H 1.09002 * 109.58397 * 113.84101 * 14 13 11 30 29 H 1.09002 * 109.56352 * 185.55164 * 15 14 13 31 30 H 1.09011 * 109.35528 * 65.50270 * 15 14 13 32 31 H 1.09004 * 109.45269 * 301.21392 * 16 15 14 33 32 H 0.96697 * 113.99920 * 180.02562 * 18 17 16 34 33 H 0.96695 * 113.99949 * 179.97438 * 19 17 16 35 34 H 1.08995 * 109.50050 * 178.68836 * 20 16 15 36 35 H 1.09002 * 109.49630 * 58.58515 * 20 16 15 37 36 H 1.08994 * 109.58783 * 246.15336 * 21 13 11 38 37 H 1.08994 * 109.58849 * 6.44184 * 21 13 11 39 38 H 1.07995 * 120.10379 * 359.97438 * 22 6 5 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 8 1.0442 -2.3913 -0.0005 6 6 1.5637 -3.6471 -0.0015 7 6 2.9399 -3.8286 -0.0083 8 6 3.4741 -5.1042 -0.0035 9 6 2.6425 -6.2050 -0.0036 10 6 1.2572 -6.0324 -0.0025 11 6 0.3628 -7.2098 -0.0020 12 8 -0.5366 -7.2896 0.8118 13 7 0.5449 -8.1947 -0.9038 14 6 1.6733 -8.1499 -1.8437 15 6 1.1412 -8.3009 -3.2676 16 6 0.2947 -9.5724 -3.3614 17 8 0.5401 -9.2512 -5.9202 18 8 -1.4647 -10.3979 -5.0743 19 6 -0.8971 -9.4654 -2.4074 20 6 -0.3849 -9.3304 -0.9699 21 6 0.7197 -4.7453 -0.0009 22 1 2.5994 -1.3632 0.8894 23 1 2.5993 -1.3625 -0.8906 24 1 3.5957 -2.9706 -0.0132 25 1 4.5456 -5.2390 -0.0048 26 1 3.0631 -7.1998 -0.0039 27 1 2.1910 -7.1956 -1.7478 28 1 2.3629 -8.9655 -1.6258 29 1 1.9768 -8.3679 -3.9643 30 1 0.5270 -7.4356 -3.5174 31 1 0.9029 -10.4345 -3.0875 32 1 0.1382 -9.4044 -6.7863 33 1 -1.7017 -10.4568 -6.0099 34 1 -1.5123 -10.3611 -2.4918 35 1 -1.4921 -8.5892 -2.6653 36 1 0.1333 -10.2442 -0.6794 37 1 -1.2234 -9.1559 -0.2958 38 1 -0.3512 -4.6054 0.0008 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850664.mol2 39 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 21:40:27 Heat of formation + Delta-G solvation = -86.264136 kcal Electronic energy + Delta-G solvation = -25473.416699 eV Core-core repulsion = 21322.961529 eV Total energy + Delta-G solvation = -4150.455171 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.133 amu Computer time = 2.10 seconds Orbital eigenvalues (eV) -41.28472 -39.71929 -38.22696 -37.47417 -36.41831 -33.69807 -32.52516 -32.40934 -31.67922 -31.27675 -31.10960 -30.10277 -27.20307 -26.17025 -24.50492 -23.39727 -22.43078 -21.53887 -20.05067 -18.40549 -18.24435 -17.20453 -16.48778 -16.19321 -16.07593 -15.58309 -15.44483 -15.19089 -15.06843 -14.60421 -14.48230 -14.09321 -13.84494 -13.81627 -13.71938 -13.56409 -13.27004 -13.18806 -13.08725 -12.43584 -12.39091 -12.10461 -11.97778 -11.91821 -11.75184 -11.03751 -10.50102 -10.35150 -9.86111 -9.77172 -9.75377 -9.15371 -8.71690 -8.09290 -7.88005 -7.74200 -7.37160 -5.14011 -1.59881 0.77993 1.32955 1.94384 2.26581 3.21569 3.27853 3.52884 3.56889 3.61378 3.70237 3.83875 4.11464 4.19460 4.42883 4.65382 4.71208 4.75532 4.81410 4.85198 4.94160 5.07991 5.14901 5.20186 5.25878 5.30729 5.37707 5.56191 5.80590 5.81990 6.03809 6.19720 6.27682 6.37040 6.42496 6.44592 6.61760 7.47524 7.68846 7.82218 7.86467 10.26196 10.67765 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.018263 B = 0.003562 C = 0.003400 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1532.817646 B = 7859.573301 C = 8232.880079 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.501 3.499 3 O -0.685 6.685 4 C -0.009 4.009 5 O -0.276 6.276 6 C 0.145 3.855 7 C -0.194 4.194 8 C -0.077 4.077 9 C -0.155 4.155 10 C -0.101 4.101 11 C 0.578 3.422 12 O -0.509 6.509 13 N -0.625 5.625 14 C 0.115 3.885 15 C -0.185 4.185 16 C 0.386 3.614 17 O -0.729 6.729 18 O -0.735 6.735 19 C -0.183 4.183 20 C 0.131 3.869 21 C -0.107 4.107 22 H 0.062 0.938 23 H 0.063 0.937 24 H 0.136 0.864 25 H 0.131 0.869 26 H 0.127 0.873 27 H 0.138 0.862 28 H 0.094 0.906 29 H 0.128 0.872 30 H 0.113 0.887 31 H 0.146 0.854 32 H 0.324 0.676 33 H 0.323 0.677 34 H 0.127 0.873 35 H 0.111 0.889 36 H 0.091 0.909 37 H 0.131 0.869 38 H 0.139 0.861 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.001 -26.520 -0.918 27.444 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 -0.582 6.582 2 C 0.334 3.666 3 O -0.602 6.602 4 C -0.087 4.087 5 O -0.187 6.187 6 C 0.097 3.903 7 C -0.213 4.213 8 C -0.095 4.095 9 C -0.174 4.174 10 C -0.104 4.104 11 C 0.367 3.633 12 O -0.383 6.383 13 N -0.360 5.360 14 C -0.008 4.008 15 C -0.223 4.223 16 C 0.361 3.639 17 O -0.559 6.559 18 O -0.565 6.565 19 C -0.221 4.221 20 C 0.009 3.991 21 C -0.126 4.126 22 H 0.081 0.919 23 H 0.081 0.919 24 H 0.153 0.847 25 H 0.148 0.852 26 H 0.145 0.855 27 H 0.156 0.844 28 H 0.112 0.888 29 H 0.146 0.854 30 H 0.131 0.869 31 H 0.163 0.837 32 H 0.158 0.842 33 H 0.157 0.843 34 H 0.145 0.855 35 H 0.130 0.870 36 H 0.109 0.891 37 H 0.149 0.851 38 H 0.157 0.843 Dipole moment (debyes) X Y Z Total from point charges 6.576 -25.919 1.030 26.760 hybrid contribution -0.024 -0.545 -1.969 2.043 sum 6.552 -26.464 -0.939 27.279 Atomic orbital electron populations 1.90687 1.17379 1.89818 1.60321 1.17889 0.86712 0.84783 0.77244 1.90722 1.74153 1.31716 1.63603 1.24636 0.94469 0.89277 1.00274 1.86424 1.35944 1.10595 1.85711 1.19315 0.91609 0.86963 0.92455 1.21637 0.94486 0.98986 1.06187 1.20835 0.99756 0.91424 0.97524 1.20958 0.91470 0.99152 1.05837 1.19307 0.93460 0.92096 1.05526 1.18467 0.83545 0.81404 0.79836 1.90845 1.32354 1.77943 1.37140 1.48396 1.28577 1.23282 1.35701 1.22388 0.88535 1.07437 0.82482 1.23184 1.02973 0.98019 0.98082 1.31651 0.90765 1.00378 0.41060 1.93451 1.50214 1.85396 1.26877 1.93451 1.53507 1.86850 1.22673 1.23234 0.99237 1.09059 0.90558 1.21881 0.96028 0.89372 0.91867 1.20351 1.00617 0.88619 1.03054 0.91939 0.91924 0.84654 0.85160 0.85512 0.84435 0.88823 0.85365 0.86872 0.83696 0.84225 0.84312 0.85530 0.87009 0.89053 0.85111 0.84295 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 -0.67 -23.98 17.40 -26.63 -0.46 -24.45 16 2 C 0.50 16.26 8.13 36.01 0.29 16.55 16 3 O -0.68 -23.97 18.00 -20.22 -0.36 -24.33 16 4 C -0.01 -0.22 5.30 36.01 0.19 -0.03 16 5 O -0.28 -6.44 9.67 -39.29 -0.38 -6.82 16 6 C 0.14 2.55 6.68 -39.27 -0.26 2.29 16 7 C -0.19 -2.73 9.03 -39.35 -0.36 -3.09 16 8 C -0.08 -0.78 10.03 -39.66 -0.40 -1.17 16 9 C -0.16 -1.37 7.36 -39.17 -0.29 -1.66 16 10 C -0.10 -1.16 5.00 -104.99 -0.52 -1.69 16 11 C 0.58 6.01 7.24 -12.32 -0.09 5.92 16 12 O -0.51 -7.14 16.47 5.32 0.09 -7.05 16 13 N -0.63 -3.61 2.98 -174.14 -0.52 -4.12 16 14 C 0.11 0.36 5.34 -3.93 -0.02 0.34 16 15 C -0.18 -0.89 5.27 -26.84 -0.14 -1.03 16 16 C 0.39 2.17 5.89 -26.69 -0.16 2.01 16 17 O -0.73 -11.78 16.88 -57.73 -0.97 -12.75 16 18 O -0.73 -11.84 16.88 -57.73 -0.97 -12.81 16 19 C -0.18 -0.89 5.29 -26.61 -0.14 -1.03 16 20 C 0.13 0.49 6.43 -3.71 -0.02 0.46 16 21 C -0.11 -1.65 9.68 -39.02 -0.38 -2.03 16 22 H 0.06 1.36 7.67 -51.93 -0.40 0.96 16 23 H 0.06 1.35 7.64 -51.93 -0.40 0.96 16 24 H 0.14 1.87 6.28 -52.49 -0.33 1.54 16 25 H 0.13 0.91 8.06 -52.49 -0.42 0.48 16 26 H 0.13 0.65 7.07 -52.48 -0.37 0.28 16 27 H 0.14 0.56 4.56 -51.93 -0.24 0.32 16 28 H 0.09 -0.03 8.14 -51.93 -0.42 -0.45 16 29 H 0.13 0.63 7.88 -51.93 -0.41 0.22 16 30 H 0.11 0.78 8.14 -51.92 -0.42 0.36 16 31 H 0.15 0.18 8.14 -51.93 -0.42 -0.24 16 32 H 0.32 4.80 8.90 45.56 0.41 5.21 16 33 H 0.32 4.78 8.90 45.56 0.41 5.18 16 34 H 0.13 0.63 7.88 -51.93 -0.41 0.22 16 35 H 0.11 0.77 8.14 -51.93 -0.42 0.35 16 36 H 0.09 0.06 8.14 -51.93 -0.42 -0.37 16 37 H 0.13 0.67 7.02 -51.93 -0.36 0.31 16 38 H 0.14 2.26 8.06 -52.49 -0.42 1.84 16 LS Contribution 325.57 15.07 4.91 4.91 Total: -1.00 -48.38 325.57 -6.04 -54.42 By element: Atomic # 1 Polarization: 22.23 SS G_CDS: -5.06 Total: 17.17 kcal Atomic # 6 Polarization: 18.14 SS G_CDS: -2.30 Total: 15.84 kcal Atomic # 7 Polarization: -3.61 SS G_CDS: -0.52 Total: -4.12 kcal Atomic # 8 Polarization: -85.14 SS G_CDS: -3.07 Total: -88.21 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -48.38 -6.04 -54.42 kcal The number of atoms in the molecule is 38 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. REAL300009850664.mol2 39 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 -31.841 kcal (2) G-P(sol) polarization free energy of solvation -48.382 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -80.223 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.041 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.423 kcal (6) G-S(sol) free energy of system = (1) + (5) -86.264 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.10 seconds