Wall clock time and date at job start Wed Jan 15 2020 14:24:37 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 1.53006 * 1 3 3 C 1.52997 * 109.47127 * 2 1 4 4 C 1.53001 * 109.47049 * 185.00237 * 3 2 1 5 5 N 1.46496 * 109.46907 * 180.02562 * 4 3 2 6 6 C 1.34783 * 119.99823 * 179.97438 * 5 4 3 7 7 O 1.21272 * 120.00057 * 0.02562 * 6 5 4 8 8 C 1.50703 * 119.99949 * 180.02562 * 6 5 4 9 Xx 1.80999 * 109.47175 * 180.02562 * 8 6 5 10 9 F 8.97931 * 149.72611 * 353.54894 * 2 1 3 11 10 F 1.61002 * 89.99877 * 225.00185 * 9 8 6 12 11 F 1.61004 * 90.00107 * 44.99840 * 9 8 6 13 12 F 1.61001 * 89.99568 * 315.00079 * 9 8 6 14 13 F 1.60992 * 90.00061 * 134.99977 * 9 8 6 15 14 N 1.46500 * 109.47249 * 120.00510 * 2 1 3 16 15 C 1.34770 * 120.00256 * 84.99846 * 15 2 1 17 16 O 1.21592 * 120.00149 * 359.97438 * 16 15 2 18 17 C 1.47511 * 120.00254 * 180.02562 * 16 15 2 19 18 N 1.31182 * 122.57712 * 0.28593 * 18 16 15 20 19 S 1.56195 * 108.93568 * 179.97438 * 19 18 16 21 20 N 1.69343 * 97.39927 * 0.02562 * 20 19 18 22 21 C 1.30927 * 106.29917 * 359.75127 * 21 20 19 23 22 O 1.35787 * 123.73818 * 180.02562 * 22 21 20 24 23 H 1.09001 * 109.47002 * 299.99574 * 1 2 3 25 24 H 1.08993 * 109.46955 * 60.00011 * 1 2 3 26 25 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 27 26 H 1.09001 * 109.46998 * 239.99868 * 2 1 3 28 27 H 1.08998 * 109.47192 * 305.00392 * 3 2 1 29 28 H 1.08998 * 109.46934 * 65.00238 * 3 2 1 30 29 H 1.08998 * 109.47250 * 300.00119 * 4 3 2 31 30 H 1.08998 * 109.47252 * 60.00195 * 4 3 2 32 31 H 0.96998 * 120.00501 * 359.97438 * 5 4 3 33 32 H 1.09002 * 109.46710 * 299.99997 * 8 6 5 34 33 H 1.08998 * 109.47090 * 60.00200 * 8 6 5 35 34 H 0.97005 * 119.99374 * 264.99912 * 15 2 1 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 2.0401 1.4425 0.0000 4 6 3.5649 1.4443 -0.1258 5 7 4.0532 2.8254 -0.1252 6 6 5.3742 3.0732 -0.2263 7 8 6.1585 2.1528 -0.3183 8 6 5.8767 4.4940 -0.2251 9 9 9.2848 4.4981 -0.5086 10 9 7.7756 5.6000 0.7942 11 9 7.5854 3.3923 -1.5422 12 9 7.7726 3.3241 0.7259 13 9 7.5883 5.6682 -1.4740 14 7 2.0184 -0.6907 1.1961 15 6 2.1471 -2.0322 1.1943 16 8 1.8575 -2.6694 0.2000 17 6 2.6383 -2.7278 2.3988 18 7 2.9590 -2.0916 3.5003 19 16 3.4353 -3.1304 4.5651 20 7 3.2443 -4.5194 3.6155 21 6 2.7928 -4.1125 2.4558 22 8 2.5135 -4.9457 1.4208 23 1 -0.3633 0.5138 0.8900 24 1 -0.3633 0.5138 -0.8899 25 1 -0.3633 -1.0277 -0.0005 26 1 1.8934 -0.5139 -0.8900 27 1 1.6054 1.9815 -0.8417 28 1 1.7517 1.9297 0.9314 29 1 3.9995 0.9052 0.7160 30 1 3.8532 0.9570 -1.0572 31 1 3.4260 3.5617 -0.0520 32 1 5.4423 5.0336 -1.0667 33 1 5.5881 4.9806 0.7066 34 1 2.2491 -0.1824 1.9894 RHF calculation, no. of doubly occupied orbitals= 64 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 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 REAL300032519463.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 14:24:37 Heat of formation + Delta-G solvation = 267.372883 kcal Electronic energy + Delta-G solvation = -30998.111306 eV Core-core repulsion = 25296.363503 eV Total energy + Delta-G solvation = -5701.747803 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 351.069 amu Computer time = 16.49 seconds Orbital eigenvalues (eV) -43.63216 -43.52754 -42.80666 -42.66056 -42.25409 -40.66308 -39.59659 -37.90147 -36.58597 -35.07924 -32.72425 -31.82659 -30.69159 -29.78130 -28.60264 -25.47709 -23.80869 -21.97876 -21.33401 -20.27055 -18.93226 -18.33891 -17.62821 -17.04860 -16.88193 -16.50360 -16.03123 -15.04247 -14.94629 -14.63313 -14.38914 -14.00985 -13.93350 -13.88592 -13.79967 -13.68002 -13.32467 -13.26215 -13.08358 -13.04055 -12.75509 -12.71423 -12.57389 -12.37659 -12.15521 -12.08626 -12.02321 -11.96866 -11.71462 -11.36899 -11.35382 -11.08986 -10.99728 -10.77737 -10.38912 -10.34559 -10.06584 -9.97454 -9.34576 -8.97105 -8.75398 -8.42808 -7.42159 -6.35192 -4.04567 -3.81678 -2.41178 1.36508 1.56004 1.67565 2.71079 3.19645 3.26644 3.36205 3.36242 3.57486 3.60111 4.23063 4.51724 4.59618 4.65388 5.12254 5.22545 5.24586 5.36306 5.44280 5.53452 5.63138 5.74491 6.03350 6.14663 6.21037 6.29327 6.71826 6.83598 6.99391 7.91578 8.52275 8.90393 9.45239 Molecular weight = 351.07amu Principal moments of inertia in cm(-1) A = 0.013342 B = 0.002596 C = 0.002349 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2098.169172 B =10783.397749 C =11919.323216 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.162 4.162 2 C 0.148 3.852 3 C -0.137 4.137 4 C 0.116 3.884 5 N -0.706 5.706 6 C 0.461 3.539 7 O -0.448 6.448 8 C 0.358 3.642 9 F 0.003 6.997 10 F -0.206 7.206 11 F -0.072 7.072 12 F -0.187 7.187 13 F -0.295 7.295 14 N -0.730 5.730 15 C 0.608 3.392 16 O -0.501 6.501 17 C -0.054 4.054 18 N -0.499 5.499 19 S 0.392 5.608 20 N -0.598 5.598 21 C 0.384 3.616 22 O -0.658 6.658 23 H 0.056 0.944 24 H 0.062 0.938 25 H 0.068 0.932 26 H 0.093 0.907 27 H 0.088 0.912 28 H 0.080 0.920 29 H 0.087 0.913 30 H 0.084 0.916 31 H 0.407 0.593 32 H 0.182 0.818 33 H 0.175 0.825 34 H 0.402 0.598 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.075 26.523 -3.560 26.937 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 -0.221 4.221 2 C 0.042 3.958 3 C -0.175 4.175 4 C -0.005 4.005 5 N -0.361 5.361 6 C 0.242 3.758 7 O -0.319 6.319 8 C 0.309 3.691 9 F 0.003 6.997 10 F -0.204 7.204 11 F -0.071 7.071 12 F -0.184 7.184 13 F -0.292 7.292 14 N -0.386 5.386 15 C 0.390 3.610 16 O -0.372 6.372 17 C -0.247 4.247 18 N -0.346 5.346 19 S 0.431 5.569 20 N -0.474 5.474 21 C 0.166 3.834 22 O -0.566 6.566 23 H 0.075 0.925 24 H 0.081 0.919 25 H 0.087 0.913 26 H 0.111 0.889 27 H 0.107 0.893 28 H 0.099 0.901 29 H 0.105 0.895 30 H 0.103 0.897 31 H 0.242 0.758 32 H 0.200 0.800 33 H 0.193 0.807 34 H 0.237 0.763 Dipole moment (debyes) X Y Z Total from point charges -2.213 25.104 -2.977 25.377 hybrid contribution 0.012 0.793 -0.993 1.271 sum -2.201 25.897 -3.970 26.292 Atomic orbital electron populations 1.22178 0.94867 1.03448 1.01601 1.20740 0.94333 0.90363 0.90373 1.22137 0.93299 0.98086 1.03971 1.21792 0.94475 0.79381 1.04821 1.45727 1.04202 1.11142 1.75028 1.20324 0.84273 0.90550 0.80689 1.91097 1.53044 1.44203 1.43519 1.30930 0.30221 0.98229 1.09705 1.99969 1.35782 1.82015 1.81911 1.99915 1.51720 1.87186 1.81622 1.99948 1.98246 1.54921 1.54010 1.99917 1.94985 1.98270 1.25187 1.99926 1.97506 1.33760 1.98043 1.45974 1.69495 1.07004 1.16154 1.17030 0.77135 0.80904 0.85964 1.90811 1.47996 1.65551 1.32884 1.22881 1.12916 0.95243 0.93614 1.72073 1.16291 1.39029 1.07244 1.81490 1.57810 0.91682 1.25873 1.77550 1.42115 1.17472 1.10239 1.20866 0.84775 0.88479 0.89288 1.93943 1.67956 1.59138 1.35540 0.92469 0.91855 0.91315 0.88921 0.89308 0.90149 0.89453 0.89724 0.75765 0.80030 0.80725 0.76284 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 379. 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 -1.66 9.48 37.16 0.35 -1.30 16 2 C 0.15 1.61 2.57 -67.93 -0.17 1.44 16 3 C -0.14 -0.72 4.87 -26.73 -0.13 -0.85 16 4 C 0.12 0.80 5.56 -4.04 -0.02 0.78 16 5 N -0.71 -2.02 5.56 -60.30 -0.33 -2.36 16 6 C 0.46 2.72 7.15 -10.98 -0.08 2.64 16 7 O -0.45 -5.63 12.46 5.56 0.07 -5.56 16 8 C 0.36 0.95 5.47 36.01 0.20 1.15 16 9 F 0.00 0.05 16.66 2.25 0.04 0.09 16 10 F -0.21 -2.52 15.88 2.25 0.04 -2.49 16 11 F -0.07 -0.99 13.71 2.25 0.03 -0.96 16 12 F -0.19 -2.79 13.71 2.25 0.03 -2.76 16 13 F -0.30 -3.68 15.87 2.25 0.04 -3.65 16 14 N -0.73 -11.17 4.53 -54.85 -0.25 -11.42 16 15 C 0.61 13.82 7.77 -12.48 -0.10 13.73 16 16 O -0.50 -13.31 15.38 -13.01 -0.20 -13.51 16 17 C -0.05 -1.40 6.69 -83.92 -0.56 -1.96 16 18 N -0.50 -11.13 10.83 24.03 0.26 -10.87 16 19 S 0.39 8.67 24.20 -107.50 -2.60 6.07 16 20 N -0.60 -17.24 12.18 28.50 0.35 -16.89 16 21 C 0.38 11.93 8.19 -17.49 -0.14 11.78 16 22 O -0.66 -23.85 17.64 -37.36 -0.66 -24.51 16 23 H 0.06 0.51 8.14 -51.93 -0.42 0.09 16 24 H 0.06 0.47 8.14 -51.93 -0.42 0.05 16 25 H 0.07 0.95 8.14 -51.93 -0.42 0.53 16 26 H 0.09 1.20 7.58 -51.93 -0.39 0.80 16 27 H 0.09 0.23 8.14 -51.93 -0.42 -0.19 16 28 H 0.08 0.30 8.14 -51.93 -0.42 -0.12 16 29 H 0.09 0.87 7.75 -51.93 -0.40 0.47 16 30 H 0.08 0.72 8.14 -51.93 -0.42 0.29 16 31 H 0.41 -0.85 8.47 -40.82 -0.35 -1.19 16 32 H 0.18 -0.47 7.65 -51.93 -0.40 -0.87 16 33 H 0.18 -0.39 7.65 -51.93 -0.40 -0.79 16 34 H 0.40 5.45 8.09 -40.82 -0.33 5.12 16 LS Contribution 332.40 15.07 5.01 5.01 Total: -1.00 -48.56 332.40 -3.65 -52.21 By element: Atomic # 1 Polarization: 8.99 SS G_CDS: -4.80 Total: 4.19 kcal Atomic # 6 Polarization: 28.06 SS G_CDS: -0.66 Total: 27.40 kcal Atomic # 7 Polarization: -41.55 SS G_CDS: 0.02 Total: -41.53 kcal Atomic # 8 Polarization: -42.79 SS G_CDS: -0.79 Total: -43.58 kcal Atomic # 9 Polarization: -9.94 SS G_CDS: 0.17 Total: -9.77 kcal Atomic # 16 Polarization: 8.67 SS G_CDS: -2.60 Total: 6.07 kcal Total LS contribution 5.01 Total: 5.01 kcal Total: -48.56 -3.65 -52.21 kcal The number of atoms in the molecule is 34 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. REAL300032519463.mol2 35 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 319.581 kcal (2) G-P(sol) polarization free energy of solvation -48.558 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 271.022 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.649 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.208 kcal (6) G-S(sol) free energy of system = (1) + (5) 267.373 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.49 seconds