Wall clock time and date at job start Mon Jan 13 2020 20:17:53 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 1.21278 * 1 3 3 C 1.50703 * 119.99985 * 2 1 4 4 C 1.53000 * 109.46912 * 359.97438 * 3 2 1 5 5 O 1.42661 * 109.50368 * 66.45399 * 4 3 2 6 Xx 1.42108 * 108.79102 * 119.98854 * 5 4 3 7 6 O 1.42001 * 126.47346 * 180.02562 * 6 5 4 8 7 C 1.57025 * 107.04437 * 359.97438 * 6 5 4 9 8 C 1.39052 * 132.97595 * 179.97438 * 8 6 5 10 9 C 1.38113 * 119.70854 * 180.02562 * 9 8 6 11 10 C 1.38346 * 120.05739 * 359.97438 * 10 9 8 12 11 C 1.38416 * 120.38174 * 359.97438 * 11 10 9 13 12 C 1.37925 * 120.07177 * 0.04154 * 12 11 10 14 13 N 1.34777 * 119.99854 * 179.97438 * 2 1 3 15 14 C 1.47025 * 125.64375 * 180.02562 * 14 2 1 16 15 C 1.54324 * 107.26762 * 178.90565 * 15 14 2 17 16 C 1.55152 * 102.94387 * 337.81288 * 16 15 14 18 17 C 1.53005 * 111.00553 * 153.57783 * 17 16 15 19 18 C 1.50694 * 109.47466 * 66.44904 * 18 17 16 20 19 N 1.32107 * 126.53751 * 269.69256 * 19 18 17 21 20 N 1.28941 * 107.64329 * 179.86871 * 20 19 18 22 21 N 1.28788 * 108.88939 * 0.39705 * 21 20 19 23 22 N 1.28942 * 108.89737 * 359.75070 * 22 21 20 24 23 C 1.47423 * 125.65106 * 359.72686 * 14 2 1 25 24 H 1.09002 * 109.47152 * 239.99552 * 3 2 1 26 25 H 1.09001 * 109.46980 * 119.99652 * 3 2 1 27 26 H 1.09001 * 109.49694 * 306.37316 * 4 3 2 28 27 H 0.96694 * 114.00112 * 359.97220 * 7 6 5 29 28 H 1.07996 * 120.14532 * 359.97438 * 9 8 6 30 29 H 1.08004 * 119.96846 * 179.97438 * 10 9 8 31 30 H 1.07999 * 119.81005 * 180.02562 * 11 10 9 32 31 H 1.08002 * 119.96263 * 180.02562 * 12 11 10 33 32 H 1.08990 * 109.88935 * 298.32613 * 15 14 2 34 33 H 1.09006 * 109.88388 * 59.34018 * 15 14 2 35 34 H 1.09009 * 110.71735 * 96.17435 * 16 15 14 36 35 H 1.09004 * 110.72401 * 219.26992 * 16 15 14 37 36 H 1.09001 * 111.00095 * 277.42377 * 17 16 15 38 37 H 1.09001 * 109.47085 * 186.45427 * 18 17 16 39 38 H 1.09003 * 109.46809 * 306.44997 * 18 17 16 40 39 H 1.09005 * 110.36043 * 322.99348 * 24 14 2 41 40 H 1.08994 * 110.37099 * 85.31873 * 24 14 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 1.9663 1.3051 0.0000 4 6 0.9720 2.4680 -0.0006 5 8 0.2537 2.4812 1.2319 6 8 -0.0395 4.1277 3.1392 7 6 1.4526 4.5511 0.9648 8 6 2.0195 5.8154 1.0816 9 6 2.8462 6.2899 0.0822 10 6 3.1084 5.5089 -1.0293 11 6 2.5465 4.2495 -1.1482 12 6 1.7191 3.7654 -0.1565 13 7 1.8866 -1.1672 0.0005 14 6 3.3498 -1.3118 0.0011 15 6 3.6607 -2.8232 0.0297 16 6 2.3601 -3.4345 0.6145 17 6 2.1753 -4.8798 0.1476 18 6 3.2624 -5.7411 0.7369 19 7 4.4398 -6.0005 0.1968 20 7 5.0811 -6.7702 1.0085 21 7 4.3384 -7.0062 2.0338 22 7 3.2176 -6.3852 1.8894 23 6 1.2788 -2.5103 0.0068 24 1 2.5930 1.3628 -0.8900 25 1 2.5929 1.3629 0.8900 26 1 0.2728 2.3483 -0.8282 27 1 -0.6145 3.4711 3.5554 28 1 1.8136 6.4241 1.9497 29 1 3.2885 7.2714 0.1684 30 1 3.7558 5.8836 -1.8082 31 1 2.7561 3.6453 -2.0186 32 1 3.7669 -0.8646 -0.9010 33 1 3.7698 -0.8279 0.8830 34 1 3.8443 -3.1982 -0.9772 35 1 4.5124 -3.0295 0.6779 36 1 2.3548 -3.3735 1.7028 37 1 1.2029 -5.2464 0.4766 38 1 2.2295 -4.9199 -0.9403 39 1 0.3815 -2.5176 0.6257 40 1 1.0422 -2.8244 -1.0097 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300019917065.mol2 41 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 20:17:53 Heat of formation + Delta-G solvation = 163.323480 kcal Electronic energy + Delta-G solvation = -27102.237245 eV Core-core repulsion = 22961.194279 eV Total energy + Delta-G solvation = -4141.042967 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.147 amu Computer time = 3.05 seconds Orbital eigenvalues (eV) -40.99826 -40.49571 -39.81307 -37.64265 -35.84326 -33.32505 -32.23276 -32.03125 -31.12365 -30.54649 -30.47329 -29.72302 -28.74940 -25.99813 -24.57113 -23.13697 -22.71285 -21.33749 -20.62570 -20.30712 -19.38078 -18.86224 -17.68206 -16.83422 -16.50576 -16.19536 -15.58539 -15.32913 -15.21060 -14.70174 -14.51866 -14.12089 -14.00264 -13.79770 -13.58201 -13.41056 -13.39361 -13.24548 -12.73702 -12.49667 -12.46448 -12.03133 -11.82064 -11.73979 -11.51115 -10.85396 -10.65796 -10.50536 -10.36670 -10.28649 -10.08615 -9.84582 -9.81404 -9.51618 -8.97563 -8.83537 -8.52956 -8.27586 -8.26467 -7.56334 -5.78276 -2.20748 0.10665 0.17153 2.55851 2.71603 3.02501 3.56727 3.68415 3.97331 4.15279 4.18016 4.35680 4.43555 4.61355 4.61923 4.71560 4.83418 4.86183 4.88302 5.00976 5.10867 5.18051 5.21504 5.31939 5.37967 5.40014 5.53818 5.60020 5.62171 5.70182 5.90358 5.93920 6.05906 6.14967 6.18457 6.22342 6.39213 6.43974 6.55497 6.72005 7.20361 7.59407 7.61201 8.08016 8.18269 8.25017 8.68152 11.43928 Molecular weight = 315.15amu Principal moments of inertia in cm(-1) A = 0.022595 B = 0.002601 C = 0.002511 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1238.932089 B =10761.513772 C =11149.204258 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.534 6.534 2 C 0.531 3.469 3 C -0.154 4.154 4 C 0.129 3.871 5 O -0.374 6.374 6 O -0.586 6.586 7 C 0.240 3.760 8 C -0.123 4.123 9 C -0.082 4.082 10 C -0.105 4.105 11 C -0.093 4.093 12 C -0.075 4.075 13 N -0.618 5.618 14 C 0.100 3.900 15 C -0.115 4.115 16 C -0.088 4.088 17 C 0.010 3.990 18 C 0.057 3.943 19 N -0.387 5.387 20 N -0.201 5.201 21 N -0.200 5.200 22 N -0.390 5.390 23 C 0.111 3.889 24 H 0.097 0.903 25 H 0.100 0.900 26 H 0.102 0.898 27 H 0.352 0.648 28 H 0.164 0.836 29 H 0.160 0.840 30 H 0.151 0.849 31 H 0.161 0.839 32 H 0.066 0.934 33 H 0.064 0.936 34 H 0.082 0.918 35 H 0.081 0.919 36 H 0.082 0.918 37 H 0.070 0.930 38 H 0.070 0.930 39 H 0.077 0.923 40 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.331 31.667 -9.308 33.033 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 -0.411 6.411 2 C 0.319 3.681 3 C -0.194 4.194 4 C 0.065 3.935 5 O -0.313 6.313 6 O -0.418 6.418 7 C 0.224 3.776 8 C -0.141 4.141 9 C -0.100 4.100 10 C -0.123 4.123 11 C -0.111 4.111 12 C -0.076 4.076 13 N -0.353 5.353 14 C -0.023 4.023 15 C -0.153 4.153 16 C -0.109 4.109 17 C -0.031 4.031 18 C -0.225 4.225 19 N -0.252 5.252 20 N -0.193 5.193 21 N -0.192 5.192 22 N -0.255 5.255 23 C -0.011 4.011 24 H 0.116 0.884 25 H 0.118 0.882 26 H 0.119 0.881 27 H 0.188 0.812 28 H 0.181 0.819 29 H 0.177 0.823 30 H 0.169 0.831 31 H 0.178 0.822 32 H 0.084 0.916 33 H 0.083 0.917 34 H 0.100 0.900 35 H 0.099 0.901 36 H 0.101 0.899 37 H 0.089 0.911 38 H 0.088 0.912 39 H 0.096 0.904 40 H 0.087 0.913 Dipole moment (debyes) X Y Z Total from point charges -0.950 31.504 -8.980 32.773 hybrid contribution -1.102 -0.172 0.404 1.186 sum -2.052 31.332 -8.576 32.549 Atomic orbital electron populations 1.90727 1.13643 1.86977 1.49734 1.19989 0.87640 0.84089 0.76335 1.22265 0.99444 0.92852 1.04836 1.20105 0.92519 0.86992 0.93854 1.95017 1.62493 1.44745 1.29026 1.93469 1.71538 1.36722 1.40031 1.31050 0.83355 0.90575 0.72651 1.21679 0.96778 0.93604 1.01996 1.21239 0.96627 1.00915 0.91200 1.21502 0.99020 0.93316 0.98432 1.21152 0.95219 0.96579 0.98122 1.23000 0.98222 0.95604 0.90783 1.48553 1.07646 1.05875 1.73184 1.22145 0.80237 0.98869 1.01084 1.22582 0.98498 0.91328 1.02929 1.22267 0.93647 0.94216 1.00739 1.19260 0.94956 0.90063 0.98858 1.25101 0.96650 1.06099 0.94651 1.74589 1.05578 1.16705 1.28352 1.77924 1.26247 1.15038 1.00073 1.77939 0.98588 1.21820 1.20854 1.74624 1.18887 1.13237 1.18763 1.22278 0.96963 0.80709 1.01132 0.88440 0.88195 0.88093 0.81217 0.81871 0.82256 0.83103 0.82202 0.91580 0.91728 0.89959 0.90082 0.89916 0.91099 0.91179 0.90426 0.91256 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 34. 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 -0.53 -10.28 15.71 -7.30 -0.11 -10.40 16 2 C 0.53 8.14 7.74 -10.98 -0.08 8.06 16 3 C -0.15 -1.68 4.57 -27.88 -0.13 -1.81 16 4 C 0.13 1.52 3.12 -27.97 -0.09 1.43 16 5 O -0.37 -6.28 14.02 -63.05 -0.88 -7.16 16 6 O -0.59 -9.50 18.54 -56.57 -1.05 -10.54 16 7 C 0.24 2.19 10.28 -38.81 -0.40 1.80 16 8 C -0.12 -0.63 10.09 -39.33 -0.40 -1.03 16 9 C -0.08 -0.17 10.04 -39.59 -0.40 -0.57 16 10 C -0.10 -0.19 10.04 -39.48 -0.40 -0.58 16 11 C -0.09 -0.34 10.03 -39.63 -0.40 -0.74 16 12 C -0.08 -0.58 5.56 -104.36 -0.58 -1.16 16 13 N -0.62 -9.12 3.33 -170.66 -0.57 -9.69 16 14 C 0.10 1.27 6.49 -3.06 -0.02 1.25 16 15 C -0.12 -1.86 5.99 -24.90 -0.15 -2.01 16 16 C -0.09 -1.56 3.05 -88.59 -0.27 -1.83 16 17 C 0.01 0.20 5.36 -27.88 -0.15 0.05 16 18 C 0.06 1.55 7.18 -156.72 -1.13 0.43 16 19 N -0.39 -11.34 12.43 32.44 0.40 -10.93 16 20 N -0.20 -6.35 13.47 60.35 0.81 -5.54 16 21 N -0.20 -6.40 13.47 60.35 0.81 -5.59 16 22 N -0.39 -11.83 12.43 32.44 0.40 -11.43 16 23 C 0.11 1.75 6.37 -2.65 -0.02 1.73 16 24 H 0.10 0.70 8.13 -51.93 -0.42 0.28 16 25 H 0.10 1.08 8.14 -51.93 -0.42 0.66 16 26 H 0.10 1.20 7.91 -51.93 -0.41 0.79 16 27 H 0.35 4.94 9.30 45.56 0.42 5.37 16 28 H 0.16 0.65 8.06 -52.49 -0.42 0.23 16 29 H 0.16 -0.16 8.06 -52.48 -0.42 -0.58 16 30 H 0.15 -0.15 8.06 -52.49 -0.42 -0.57 16 31 H 0.16 0.21 8.06 -52.49 -0.42 -0.21 16 32 H 0.07 0.67 8.14 -51.93 -0.42 0.25 16 33 H 0.06 0.77 8.14 -51.93 -0.42 0.35 16 34 H 0.08 1.33 8.01 -51.92 -0.42 0.92 16 35 H 0.08 1.48 8.14 -51.93 -0.42 1.06 16 36 H 0.08 1.62 8.14 -51.93 -0.42 1.20 16 37 H 0.07 1.37 8.14 -51.93 -0.42 0.95 16 38 H 0.07 1.31 8.11 -51.93 -0.42 0.89 16 39 H 0.08 1.29 8.04 -51.93 -0.42 0.87 16 40 H 0.07 1.01 8.03 -51.93 -0.42 0.60 16 LS Contribution 347.91 15.07 5.24 5.24 Total: -1.00 -42.14 347.91 -5.85 -47.99 By element: Atomic # 1 Polarization: 19.35 SS G_CDS: -6.31 Total: 13.04 kcal Atomic # 6 Polarization: 9.61 SS G_CDS: -4.60 Total: 5.02 kcal Atomic # 7 Polarization: -45.05 SS G_CDS: 1.86 Total: -43.18 kcal Atomic # 8 Polarization: -26.06 SS G_CDS: -2.05 Total: -28.11 kcal Total LS contribution 5.24 Total: 5.24 kcal Total: -42.14 -5.85 -47.99 kcal The number of atoms in the molecule is 40 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. REAL300019917065.mol2 41 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 211.314 kcal (2) G-P(sol) polarization free energy of solvation -42.143 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 169.171 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.847 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.990 kcal (6) G-S(sol) free energy of system = (1) + (5) 163.323 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.05 seconds