Wall clock time and date at job start Tue Jan 14 2020 12:05:20 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 C 2 2 C 1.53002 * 1 3 3 C 1.52993 * 109.46851 * 2 1 4 4 N 1.46505 * 109.47048 * 294.99450 * 3 2 1 5 5 C 1.34776 * 120.00033 * 180.02562 * 4 3 2 6 6 O 1.21588 * 120.00000 * 359.97438 * 5 4 3 7 7 N 1.34770 * 119.99889 * 180.02562 * 5 4 3 8 8 C 1.39949 * 120.00040 * 175.37507 * 7 5 4 9 9 C 1.38869 * 120.06786 * 215.35921 * 8 7 5 10 10 C 1.38115 * 119.92763 * 179.97438 * 9 8 7 11 11 C 1.38284 * 120.07260 * 359.97438 * 10 9 8 12 Xx 1.80997 * 119.93037 * 180.02562 * 11 10 9 13 12 F 9.67587 * 150.52945 * 214.15669 * 4 1 2 14 13 F 1.61002 * 89.99956 * 134.99606 * 12 11 10 15 14 F 1.60994 * 89.99921 * 315.00024 * 12 11 10 16 15 F 1.60998 * 89.99777 * 224.99966 * 12 11 10 17 16 F 1.61006 * 89.99806 * 44.99844 * 12 11 10 18 17 C 1.38284 * 120.13719 * 359.97438 * 11 10 9 19 18 C 1.38115 * 120.06977 * 359.79513 * 18 11 10 20 19 C 1.50703 * 109.46720 * 119.99670 * 2 1 3 21 20 O 1.21919 * 120.00111 * 140.00231 * 20 2 1 22 21 O 1.21930 * 119.99989 * 319.99774 * 20 2 1 23 22 H 1.09003 * 109.47181 * 179.97438 * 1 2 3 24 23 H 1.08995 * 109.47651 * 300.00212 * 1 2 3 25 24 H 1.08998 * 109.47061 * 60.00871 * 1 2 3 26 25 H 1.08997 * 109.47072 * 239.99301 * 2 1 3 27 26 H 1.08998 * 109.47855 * 54.99218 * 3 2 1 28 27 H 1.09003 * 109.46964 * 174.99777 * 3 2 1 29 28 H 0.96998 * 120.00028 * 0.02562 * 4 3 2 30 29 H 0.96994 * 120.00430 * 355.36459 * 7 5 4 31 30 H 1.08002 * 120.03745 * 359.94234 * 9 8 7 32 31 H 1.08001 * 119.96323 * 179.97438 * 10 9 8 33 32 H 1.07997 * 119.96400 * 180.02562 * 18 11 10 34 33 H 1.07999 * 120.03323 * 180.02562 * 19 18 11 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 1.5300 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 7 1.6524 2.0974 -1.2519 5 6 1.9964 3.3812 -1.4754 6 8 2.6279 3.9960 -0.6378 7 7 1.6394 3.9838 -2.6268 8 6 1.9114 5.3432 -2.8187 9 6 1.0196 6.1378 -3.5271 10 6 1.2906 7.4791 -3.7143 11 6 2.4481 8.0311 -3.1968 12 9 3.1098 11.3537 -3.6643 13 9 3.2223 9.9224 -1.8961 14 9 2.3757 9.6564 -4.9914 15 9 4.3207 9.4315 -3.8293 16 9 1.2773 10.1472 -3.0584 17 6 3.3375 7.2426 -2.4900 18 6 3.0700 5.9017 -2.2953 19 6 2.0323 -0.7104 1.2306 20 8 2.9980 -1.4507 1.1556 21 8 1.4728 -0.5447 2.3012 22 1 -0.3634 -1.0277 -0.0005 23 1 -0.3634 0.5138 0.8899 24 1 -0.3633 0.5137 -0.8900 25 1 1.8933 -0.5139 -0.8899 26 1 1.6052 1.9816 0.8417 27 1 3.1263 1.4438 0.0896 28 1 1.1483 1.6070 -1.9200 29 1 1.1943 3.4754 -3.3226 30 1 0.1155 5.7074 -3.9316 31 1 0.5977 8.0976 -4.2655 32 1 4.2405 7.6766 -2.0867 33 1 3.7648 5.2865 -1.7429 RHF calculation, no. of doubly occupied orbitals= 60 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300013477279.mol2 34 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 12:05:20 Heat of formation + Delta-G solvation = 240.547477 kcal Electronic energy + Delta-G solvation = -27869.939125 eV Core-core repulsion = 22519.802898 eV Total energy + Delta-G solvation = -5350.136227 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 315.091 amu Computer time = 32.76 seconds Orbital eigenvalues (eV) -43.10898 -42.97790 -42.87913 -42.80074 -42.52338 -41.46823 -39.67140 -37.69990 -35.64364 -35.13328 -32.45757 -32.37273 -31.83481 -29.90899 -26.15244 -24.20695 -23.38918 -22.01637 -21.18648 -19.27266 -18.65362 -17.28316 -16.51558 -16.16042 -15.85326 -15.51130 -14.98435 -14.86939 -14.69352 -14.35494 -14.10929 -13.89358 -13.85925 -13.50342 -13.26497 -13.22890 -13.11117 -12.91565 -12.87704 -12.79591 -12.74278 -12.70562 -12.52750 -12.34788 -12.32190 -12.04681 -11.55405 -11.33533 -11.11791 -10.68830 -10.64010 -10.57345 -10.27938 -10.24636 -10.16277 -9.37952 -8.94495 -7.79027 -7.66956 -7.22615 -4.03979 -3.54729 -2.47156 -0.17214 0.04936 1.97599 2.30349 2.84468 3.31270 3.55962 3.69909 3.89347 3.96476 4.52789 4.61143 4.92342 4.96148 5.05073 5.19744 5.35756 5.56647 5.69938 5.83059 5.86442 6.11503 6.14707 6.26385 6.34840 6.44873 6.74788 6.80319 6.92465 7.54925 8.11466 10.39495 10.76952 Molecular weight = 315.09amu Principal moments of inertia in cm(-1) A = 0.033001 B = 0.002555 C = 0.002492 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 848.260059 B =10958.160198 C =11232.264449 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.123 4.123 2 C -0.173 4.173 3 C 0.156 3.844 4 N -0.721 5.721 5 C 0.698 3.302 6 O -0.566 6.566 7 N -0.684 5.684 8 C 0.201 3.799 9 C -0.104 4.104 10 C -0.086 4.086 11 C 0.350 3.650 12 F -0.142 7.142 13 F -0.160 7.160 14 F -0.177 7.177 15 F -0.167 7.167 16 F -0.173 7.173 17 C -0.085 4.085 18 C -0.073 4.073 19 C 0.501 3.499 20 O -0.695 6.695 21 O -0.688 6.688 22 H 0.049 0.951 23 H 0.062 0.938 24 H 0.033 0.967 25 H 0.068 0.932 26 H 0.074 0.926 27 H 0.070 0.930 28 H 0.398 0.602 29 H 0.417 0.583 30 H 0.178 0.822 31 H 0.185 0.815 32 H 0.185 0.815 33 H 0.194 0.806 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.872 13.899 -17.493 22.868 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 -0.181 4.181 2 C -0.194 4.194 3 C 0.033 3.967 4 N -0.375 5.375 5 C 0.398 3.602 6 O -0.443 6.443 7 N -0.332 5.332 8 C 0.102 3.898 9 C -0.124 4.124 10 C -0.104 4.104 11 C 0.343 3.657 12 F -0.142 7.142 13 F -0.159 7.159 14 F -0.175 7.175 15 F -0.165 7.165 16 F -0.171 7.171 17 C -0.103 4.103 18 C -0.093 4.093 19 C 0.335 3.665 20 O -0.610 6.610 21 O -0.603 6.603 22 H 0.068 0.932 23 H 0.081 0.919 24 H 0.052 0.948 25 H 0.087 0.913 26 H 0.092 0.908 27 H 0.088 0.912 28 H 0.233 0.767 29 H 0.254 0.746 30 H 0.195 0.805 31 H 0.202 0.798 32 H 0.202 0.798 33 H 0.211 0.789 Dipole moment (debyes) X Y Z Total from point charges -4.183 14.041 -16.265 21.890 hybrid contribution -0.399 1.098 -1.259 1.718 sum -4.582 15.139 -17.524 23.607 Atomic orbital electron populations 1.21532 0.95093 1.01241 1.00199 1.22739 0.96753 0.95007 1.04948 1.21285 1.00216 0.92225 0.82934 1.45535 1.58917 1.10140 1.22875 1.15999 0.80358 0.82564 0.81241 1.90962 1.44065 1.64108 1.45130 1.42763 1.63709 1.07483 1.19222 1.17870 0.92250 0.84578 0.95059 1.20981 1.00478 0.87507 1.03453 1.21468 0.95122 0.93463 1.00377 1.26801 0.97097 0.34897 1.06945 2.00000 1.80202 1.95908 1.38093 1.99921 1.94135 1.98162 1.23647 1.99919 1.97702 1.86360 1.33540 1.99920 1.64321 1.83651 1.68643 1.99919 1.56160 1.97656 1.63358 1.21773 1.01902 0.89685 0.96978 1.21679 0.97516 0.89579 1.00514 1.17933 0.82613 0.80498 0.85461 1.90657 1.34721 1.46577 1.89083 1.90650 1.65705 1.72513 1.31467 0.93171 0.91929 0.94846 0.91322 0.90774 0.91211 0.76747 0.74581 0.80510 0.79832 0.79824 0.78940 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 883. 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 -0.12 -2.21 8.79 37.16 0.33 -1.89 16 2 C -0.17 -3.68 2.81 -91.77 -0.26 -3.94 16 3 C 0.16 2.84 5.05 -4.04 -0.02 2.82 16 4 N -0.72 -8.65 5.29 -65.23 -0.34 -8.99 16 5 C 0.70 7.74 8.41 -86.92 -0.73 7.01 16 6 O -0.57 -8.43 13.78 5.29 0.07 -8.36 16 7 N -0.68 -3.91 5.34 -14.22 -0.08 -3.98 16 8 C 0.20 1.09 6.30 -83.69 -0.53 0.57 16 9 C -0.10 -0.31 9.97 -39.39 -0.39 -0.70 16 10 C -0.09 -0.44 8.61 -39.61 -0.34 -0.78 16 11 C 0.35 3.00 4.82 -39.55 -0.19 2.81 16 12 F -0.14 -2.63 16.66 2.25 0.04 -2.60 16 13 F -0.16 -2.48 15.31 2.25 0.03 -2.44 16 14 F -0.18 -2.55 15.30 2.25 0.03 -2.51 16 15 F -0.17 -2.49 15.31 2.25 0.03 -2.46 16 16 F -0.17 -2.56 15.30 2.25 0.03 -2.53 16 17 C -0.09 -0.61 8.61 -39.61 -0.34 -0.95 16 18 C -0.07 -0.50 8.69 -39.39 -0.34 -0.84 16 19 C 0.50 15.20 6.99 36.01 0.25 15.45 16 20 O -0.69 -23.68 18.00 -20.22 -0.36 -24.04 16 21 O -0.69 -22.99 17.28 -20.23 -0.35 -23.34 16 22 H 0.05 0.92 8.14 -51.93 -0.42 0.50 16 23 H 0.06 1.23 7.87 -51.93 -0.41 0.82 16 24 H 0.03 0.43 7.18 -51.93 -0.37 0.06 16 25 H 0.07 1.37 8.14 -51.93 -0.42 0.94 16 26 H 0.07 1.48 8.14 -51.93 -0.42 1.06 16 27 H 0.07 1.39 8.14 -51.93 -0.42 0.97 16 28 H 0.40 3.46 7.67 -40.82 -0.31 3.14 16 29 H 0.42 0.82 8.84 -40.82 -0.36 0.46 16 30 H 0.18 -0.11 8.06 -52.49 -0.42 -0.53 16 31 H 0.18 0.75 7.39 -52.49 -0.39 0.36 16 32 H 0.18 1.24 7.39 -52.49 -0.39 0.85 16 33 H 0.19 1.56 6.23 -52.49 -0.33 1.24 16 LS Contribution 309.82 15.07 4.67 4.67 Total: -1.00 -43.71 309.82 -3.46 -47.16 By element: Atomic # 1 Polarization: 14.53 SS G_CDS: -4.67 Total: 9.86 kcal Atomic # 6 Polarization: 22.13 SS G_CDS: -2.57 Total: 19.56 kcal Atomic # 7 Polarization: -12.55 SS G_CDS: -0.42 Total: -12.97 kcal Atomic # 8 Polarization: -55.10 SS G_CDS: -0.64 Total: -55.74 kcal Atomic # 9 Polarization: -12.71 SS G_CDS: 0.18 Total: -12.54 kcal Total LS contribution 4.67 Total: 4.67 kcal Total: -43.71 -3.46 -47.16 kcal The number of atoms in the molecule is 33 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. REAL300013477279.mol2 34 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 287.710 kcal (2) G-P(sol) polarization free energy of solvation -43.706 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 244.004 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.456 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.162 kcal (6) G-S(sol) free energy of system = (1) + (5) 240.547 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.76 seconds