Wall clock time and date at job start Mon Jan 13 2020 17:55:43 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 1.21289 * 1 3 3 C 1.50703 * 120.00032 * 2 1 4 4 C 1.53001 * 109.46770 * 359.97438 * 3 2 1 5 5 O 1.42664 * 109.50535 * 294.22207 * 4 3 2 6 Xx 1.42013 * 108.84318 * 240.00424 * 5 4 3 7 6 O 1.41997 * 126.48840 * 179.97438 * 6 5 4 8 7 C 1.57024 * 107.03168 * 0.03360 * 6 5 4 9 8 C 1.39059 * 132.97439 * 179.97438 * 8 6 5 10 9 C 1.38107 * 119.70666 * 180.02562 * 9 8 6 11 10 C 1.38349 * 120.05902 * 359.97289 * 10 9 8 12 11 C 1.38413 * 120.38032 * 0.03277 * 11 10 9 13 12 C 1.37926 * 120.07268 * 359.97438 * 12 11 10 14 13 N 1.34779 * 120.00414 * 179.97438 * 2 1 3 15 14 C 1.39844 * 119.99485 * 5.27772 * 14 2 1 16 15 C 1.38962 * 119.95801 * 33.41915 * 15 14 2 17 16 C 1.37888 * 120.05013 * 180.02562 * 16 15 14 18 17 C 1.39354 * 119.95021 * 359.97438 * 17 16 15 19 18 C 1.48445 * 120.04387 * 179.97438 * 18 17 16 20 19 N 1.32864 * 126.66025 * 359.93996 * 19 18 17 21 20 N 1.28927 * 107.54674 * 180.02562 * 20 19 18 22 21 N 1.28732 * 109.11357 * 0.02562 * 21 20 19 23 22 N 1.28927 * 109.11167 * 359.97438 * 22 21 20 24 23 C 1.39348 * 119.90787 * 0.25732 * 18 17 16 25 24 C 1.37890 * 119.95534 * 359.46535 * 24 18 17 26 25 H 1.08999 * 109.46869 * 119.99594 * 3 2 1 27 26 H 1.09000 * 109.46925 * 240.00133 * 3 2 1 28 27 H 1.08996 * 109.50128 * 54.30132 * 4 3 2 29 28 H 0.96702 * 114.00271 * 0.06285 * 7 6 5 30 29 H 1.07996 * 120.14647 * 0.04460 * 9 8 6 31 30 H 1.08000 * 119.96912 * 180.02562 * 10 9 8 32 31 H 1.08001 * 119.80759 * 180.02562 * 11 10 9 33 32 H 1.08004 * 119.95926 * 180.02562 * 12 11 10 34 33 H 0.96993 * 120.00174 * 185.27596 * 14 2 1 35 34 H 1.08004 * 119.97564 * 0.02562 * 16 15 14 36 35 H 1.07997 * 120.02588 * 180.02562 * 17 16 15 37 36 H 1.07996 * 120.01838 * 179.72714 * 24 18 17 38 37 H 1.07989 * 119.97663 * 180.29758 * 25 24 18 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 6 0.9721 2.4680 -0.0006 5 8 0.2437 2.4712 -1.2273 6 8 -0.0667 4.1003 -3.1459 7 6 1.4436 4.5428 -0.9881 8 6 2.0097 5.8060 -1.1210 9 6 2.8454 6.2889 -0.1332 10 6 3.1165 5.5180 0.9831 11 6 2.5548 4.2602 1.1185 12 6 1.7188 3.7675 0.1384 13 7 1.8869 -1.1672 0.0005 14 6 1.1921 -2.3757 -0.1103 15 6 0.0317 -2.4417 -0.8721 16 6 -0.6551 -3.6322 -0.9823 17 6 -0.1846 -4.7699 -0.3295 18 6 -0.9227 -6.0526 -0.4462 19 7 -2.0400 -6.2652 -1.1329 20 7 -2.3597 -7.5049 -0.9810 21 7 -1.4871 -8.0758 -0.2262 22 7 -0.5948 -7.2106 0.1165 23 6 0.9766 -4.7005 0.4378 24 6 1.6636 -3.5093 0.5407 25 1 2.5930 1.3628 0.8900 26 1 2.5930 1.3628 -0.8900 27 1 0.2797 2.3551 0.8335 28 1 -0.6455 3.4402 -3.5514 29 1 1.7966 6.4069 -1.9927 30 1 3.2871 7.2695 -0.2320 31 1 3.7703 5.8998 1.7533 32 1 2.7707 3.6644 1.9931 33 1 2.8537 -1.1689 0.0778 34 1 -0.3324 -1.5598 -1.3782 35 1 -1.5567 -3.6832 -1.5747 36 1 1.3404 -5.5800 0.9481 37 1 2.5661 -3.4563 1.1314 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 REAL300019666881.mol2 38 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 17:55:43 Heat of formation + Delta-G solvation = 196.011648 kcal Electronic energy + Delta-G solvation = -26764.027494 eV Core-core repulsion = 22550.798810 eV Total energy + Delta-G solvation = -4213.228685 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.116 amu Computer time = 6.43 seconds Orbital eigenvalues (eV) -41.00601 -40.64025 -40.09150 -38.10434 -36.04243 -34.62687 -32.29169 -32.09266 -31.21202 -31.17143 -30.79449 -30.23244 -29.93902 -27.58056 -25.01016 -23.26453 -22.75170 -22.42200 -21.38063 -20.48441 -19.94260 -19.60926 -17.78484 -17.48587 -16.71797 -16.52992 -15.71137 -15.66159 -15.57359 -14.93495 -14.77224 -14.50939 -14.15502 -14.06836 -13.89036 -13.67232 -13.50873 -13.41531 -13.13578 -12.81775 -12.42257 -12.31370 -12.11941 -11.85930 -11.41309 -10.83974 -10.71986 -10.34659 -10.21555 -10.14178 -10.10454 -9.81305 -9.55974 -9.02544 -8.94591 -8.46548 -8.39018 -8.37068 -8.35865 -6.94633 -5.82950 -2.25626 0.05081 0.11453 1.62169 1.98837 2.50350 2.67008 3.03287 3.52131 3.64483 3.91858 4.04859 4.09650 4.12424 4.41039 4.52338 4.53290 4.73009 4.76044 4.85187 4.95988 5.02598 5.12613 5.25434 5.32414 5.35458 5.44668 5.51032 5.52735 5.55165 5.94032 5.97555 6.07748 6.11872 6.55430 6.69885 6.72642 6.92546 7.02156 7.15426 7.46625 7.52451 7.68115 7.95719 8.02861 8.19163 8.55451 11.31977 Molecular weight = 323.12amu Principal moments of inertia in cm(-1) A = 0.029319 B = 0.002301 C = 0.002167 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 954.785652 B =12167.295446 C =12915.169960 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.505 6.505 2 C 0.511 3.489 3 C -0.157 4.157 4 C 0.129 3.871 5 O -0.376 6.376 6 O -0.580 6.580 7 C 0.240 3.760 8 C -0.123 4.123 9 C -0.082 4.082 10 C -0.106 4.106 11 C -0.093 4.093 12 C -0.076 4.076 13 N -0.672 5.672 14 C 0.120 3.880 15 C -0.117 4.117 16 C -0.085 4.085 17 C 0.035 3.965 18 C 0.082 3.918 19 N -0.371 5.371 20 N -0.192 5.192 21 N -0.193 5.193 22 N -0.373 5.373 23 C -0.087 4.087 24 C -0.145 4.145 25 H 0.100 0.900 26 H 0.103 0.897 27 H 0.104 0.896 28 H 0.353 0.647 29 H 0.164 0.836 30 H 0.160 0.840 31 H 0.151 0.849 32 H 0.160 0.840 33 H 0.405 0.595 34 H 0.131 0.869 35 H 0.132 0.868 36 H 0.132 0.868 37 H 0.121 0.879 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.021 34.443 5.599 39.743 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 -0.378 6.378 2 C 0.298 3.702 3 C -0.197 4.197 4 C 0.065 3.935 5 O -0.315 6.315 6 O -0.412 6.412 7 C 0.223 3.777 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 -0.077 4.077 13 N -0.317 5.317 14 C 0.027 3.973 15 C -0.137 4.137 16 C -0.106 4.106 17 C 0.031 3.969 18 C -0.196 4.196 19 N -0.236 5.236 20 N -0.183 5.183 21 N -0.184 5.184 22 N -0.238 5.238 23 C -0.108 4.108 24 C -0.165 4.165 25 H 0.118 0.882 26 H 0.121 0.879 27 H 0.120 0.880 28 H 0.190 0.810 29 H 0.181 0.819 30 H 0.177 0.823 31 H 0.169 0.831 32 H 0.178 0.822 33 H 0.240 0.760 34 H 0.149 0.851 35 H 0.149 0.851 36 H 0.150 0.850 37 H 0.139 0.861 Dipole moment (debyes) X Y Z Total from point charges 17.816 33.885 5.584 38.689 hybrid contribution 0.282 0.091 -0.520 0.598 sum 18.098 33.977 5.065 38.828 Atomic orbital electron populations 1.90789 1.13667 1.87038 1.46339 1.20499 0.88468 0.84949 0.76290 1.22289 0.99615 0.92808 1.05019 1.20084 0.92391 0.86841 0.94189 1.95035 1.61703 1.45764 1.28952 1.93461 1.71083 1.36860 1.39841 1.31052 0.82684 0.90526 0.73397 1.21681 0.96737 0.93519 1.02123 1.21240 0.96557 1.00856 0.91307 1.21500 0.99138 0.93397 0.98298 1.21148 0.95219 0.96538 0.98230 1.23002 0.98150 0.95814 0.90747 1.43415 1.10294 1.04524 1.73476 1.17627 0.95500 0.84979 0.99220 1.20956 0.95482 0.98251 0.99043 1.21102 0.99787 0.90853 0.98871 1.17666 0.93246 0.89767 0.96258 1.23740 0.97114 0.94370 1.04339 1.74864 1.13784 1.11488 1.23479 1.77923 1.23366 1.00003 1.17023 1.77909 1.00997 1.25458 1.14008 1.74832 1.24840 0.99090 1.25056 1.20963 0.94273 0.97277 0.98292 1.20639 1.01761 0.92375 1.01738 0.88203 0.87882 0.87960 0.81008 0.81872 0.82279 0.83141 0.82226 0.75965 0.85120 0.85053 0.85003 0.86142 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 86. 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 -0.51 -9.26 13.12 -8.06 -0.11 -9.37 16 2 C 0.51 6.86 7.45 -10.98 -0.08 6.77 16 3 C -0.16 -1.34 5.39 -27.88 -0.15 -1.49 16 4 C 0.13 1.34 3.12 -27.97 -0.09 1.26 16 5 O -0.38 -5.91 13.97 -63.28 -0.88 -6.79 16 6 O -0.58 -8.99 18.54 -56.58 -1.05 -10.04 16 7 C 0.24 1.95 10.27 -38.81 -0.40 1.56 16 8 C -0.12 -0.52 10.09 -39.33 -0.40 -0.92 16 9 C -0.08 -0.10 10.04 -39.59 -0.40 -0.50 16 10 C -0.11 -0.09 10.04 -39.48 -0.40 -0.48 16 11 C -0.09 -0.23 10.04 -39.63 -0.40 -0.63 16 12 C -0.08 -0.49 5.56 -104.36 -0.58 -1.08 16 13 N -0.67 -8.33 5.34 -9.84 -0.05 -8.38 16 14 C 0.12 2.02 6.28 -83.66 -0.53 1.49 16 15 C -0.12 -2.30 8.64 -39.44 -0.34 -2.64 16 16 C -0.09 -1.90 9.69 -39.29 -0.38 -2.28 16 17 C 0.03 0.85 5.88 -104.86 -0.62 0.23 16 18 C 0.08 2.44 7.93 -156.43 -1.24 1.20 16 19 N -0.37 -11.74 12.15 32.14 0.39 -11.35 16 20 N -0.19 -6.30 13.45 60.35 0.81 -5.49 16 21 N -0.19 -6.29 13.45 60.35 0.81 -5.47 16 22 N -0.37 -11.62 12.15 32.14 0.39 -11.23 16 23 C -0.09 -1.79 9.69 -39.30 -0.38 -2.17 16 24 C -0.14 -2.38 9.95 -39.44 -0.39 -2.78 16 25 H 0.10 0.43 8.14 -51.93 -0.42 0.01 16 26 H 0.10 0.79 8.14 -51.93 -0.42 0.37 16 27 H 0.10 1.12 7.93 -51.93 -0.41 0.71 16 28 H 0.35 4.76 9.30 45.56 0.42 5.19 16 29 H 0.16 0.53 8.06 -52.49 -0.42 0.11 16 30 H 0.16 -0.28 8.06 -52.49 -0.42 -0.70 16 31 H 0.15 -0.29 8.06 -52.49 -0.42 -0.71 16 32 H 0.16 0.01 8.06 -52.48 -0.42 -0.41 16 33 H 0.41 3.28 8.82 -40.82 -0.36 2.92 16 34 H 0.13 2.60 6.41 -52.48 -0.34 2.26 16 35 H 0.13 3.01 7.88 -52.49 -0.41 2.60 16 36 H 0.13 2.70 7.88 -52.49 -0.41 2.29 16 37 H 0.12 1.51 8.06 -52.49 -0.42 1.09 16 LS Contribution 337.01 15.07 5.08 5.08 Total: -1.00 -43.96 337.01 -5.84 -49.81 By element: Atomic # 1 Polarization: 20.17 SS G_CDS: -4.47 Total: 15.70 kcal Atomic # 6 Polarization: 4.30 SS G_CDS: -6.76 Total: -2.46 kcal Atomic # 7 Polarization: -44.28 SS G_CDS: 2.35 Total: -41.93 kcal Atomic # 8 Polarization: -24.16 SS G_CDS: -2.04 Total: -26.19 kcal Total LS contribution 5.08 Total: 5.08 kcal Total: -43.96 -5.84 -49.81 kcal The number of atoms in the molecule is 37 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. REAL300019666881.mol2 38 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 245.819 kcal (2) G-P(sol) polarization free energy of solvation -43.964 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 201.855 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.843 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.807 kcal (6) G-S(sol) free energy of system = (1) + (5) 196.012 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.43 seconds