Wall clock time and date at job start Wed Jan 15 2020 12:55:40 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 7 6 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 8 7 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 9 8 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46497 * 119.99525 * 0.02562 * 10 2 1 12 11 C 1.55161 * 110.71745 * 160.02005 * 11 10 2 13 12 C 1.54916 * 101.57977 * 153.86545 * 12 11 10 14 13 N 1.47427 * 104.83095 * 322.99194 * 13 12 11 15 14 C 1.34777 * 125.64668 * 204.16692 * 14 13 12 16 15 O 1.21585 * 120.00213 * 179.97438 * 15 14 13 17 16 C 1.47513 * 119.99863 * 359.97389 * 15 14 13 18 17 N 1.31174 * 122.58118 * 0.28983 * 17 15 14 19 18 S 1.56194 * 108.93740 * 179.97438 * 18 17 15 20 19 N 1.69345 * 97.40054 * 0.02562 * 19 18 17 21 20 C 1.30931 * 106.29369 * 359.74975 * 20 19 18 22 21 O 1.35787 * 123.73369 * 179.97438 * 21 20 19 23 22 C 1.47018 * 108.70389 * 24.12898 * 14 13 12 24 23 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 25 24 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 26 25 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 27 26 H 1.09002 * 110.64435 * 36.68525 * 11 10 2 28 27 H 1.09004 * 111.00521 * 271.93475 * 12 11 10 29 28 H 1.08993 * 111.00373 * 35.79354 * 12 11 10 30 29 H 1.09000 * 110.36680 * 81.82918 * 13 12 11 31 30 H 1.08999 * 110.36610 * 204.15169 * 13 12 11 32 31 H 1.09001 * 109.88072 * 239.52327 * 23 14 13 33 32 H 1.08997 * 109.87977 * 118.35952 * 23 14 13 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 9 -0.2562 3.9046 0.0017 5 9 -0.0747 1.9407 -1.1394 6 9 1.6549 3.4209 1.1379 7 9 -0.0757 1.9413 1.1376 8 9 1.6557 3.4205 -1.1390 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 6 2.0613 -3.5954 -0.4789 12 6 1.4111 -4.8155 0.2201 13 7 0.9889 -4.3133 1.5403 14 6 0.8043 -5.0644 2.6441 15 8 0.4539 -4.5409 3.6841 16 6 1.0275 -6.5215 2.5904 17 7 1.4110 -7.1376 1.4977 18 16 1.5490 -8.6642 1.7984 19 7 1.0994 -8.6067 3.4300 20 6 0.8518 -7.3494 3.6988 21 8 0.4588 -6.9023 4.9192 22 6 0.8035 -2.8574 1.4537 23 1 2.5930 1.3630 0.8901 24 1 2.5930 1.3630 -0.8899 25 1 2.8568 -1.1670 0.0053 26 1 0.2540 -2.3625 -0.5988 27 1 2.0150 -3.6960 -1.5633 28 1 3.0892 -3.4556 -0.1444 29 1 0.5476 -5.1623 -0.3477 30 1 2.1385 -5.6191 0.3347 31 1 1.4676 -2.3566 2.1582 32 1 -0.2333 -2.6022 1.6728 RHF calculation, no. of doubly occupied orbitals= 63 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. 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 REAL300031997766.mol2 33 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 12:55:40 Heat of formation + Delta-G solvation = 294.599804 kcal Electronic energy + Delta-G solvation = -30894.232248 eV Core-core repulsion = 25220.976571 eV Total energy + Delta-G solvation = -5673.255677 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 6.30 seconds Orbital eigenvalues (eV) -43.65026 -43.54091 -42.81470 -42.60981 -42.31389 -40.95049 -39.73271 -38.17416 -36.89678 -35.01424 -32.69200 -31.53126 -30.01958 -29.99790 -28.36868 -25.60418 -23.31681 -21.81009 -21.54450 -19.98963 -18.69834 -18.29287 -17.83162 -17.24996 -16.80377 -16.41809 -15.59201 -15.12934 -14.71970 -14.64713 -14.40441 -14.16917 -13.92386 -13.86373 -13.70619 -13.44094 -13.28661 -13.10255 -13.05543 -13.03538 -12.78877 -12.52628 -12.37932 -12.35592 -12.12825 -12.09535 -12.05837 -12.02178 -11.45263 -11.35886 -11.16445 -11.01775 -10.81318 -10.41246 -10.29416 -10.11433 -10.02999 -9.34324 -9.03634 -8.50919 -8.37901 -7.48578 -6.41147 -4.04826 -3.83298 -2.42522 1.31543 1.47481 1.62525 2.59856 3.06307 3.23668 3.30132 3.36740 3.49106 3.49226 4.01003 4.25375 4.53046 4.64118 4.85502 5.08526 5.19437 5.33269 5.46091 5.70070 5.78323 5.91488 5.92289 6.05116 6.27962 6.52339 6.73411 6.95552 7.74492 8.43693 8.80516 9.39142 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.026598 B = 0.002410 C = 0.002291 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1052.443496 B =11615.475261 C =12217.355195 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.448 6.448 2 C 0.465 3.535 3 C 0.358 3.642 4 F 0.003 6.997 5 F -0.202 7.202 6 F -0.284 7.284 7 F -0.066 7.066 8 F -0.207 7.207 9 N -0.698 5.698 10 C 0.138 3.862 11 C -0.139 4.139 12 C 0.109 3.891 13 N -0.619 5.619 14 C 0.620 3.380 15 O -0.497 6.497 16 C -0.048 4.048 17 N -0.495 5.495 18 S 0.387 5.613 19 N -0.596 5.596 20 C 0.384 3.616 21 O -0.657 6.657 22 C 0.100 3.900 23 H 0.185 0.815 24 H 0.176 0.824 25 H 0.410 0.590 26 H 0.116 0.884 27 H 0.094 0.906 28 H 0.084 0.916 29 H 0.069 0.931 30 H 0.109 0.891 31 H 0.071 0.929 32 H 0.077 0.923 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.038 13.454 -17.391 24.171 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 -0.319 6.319 2 C 0.247 3.753 3 C 0.309 3.691 4 F 0.003 6.997 5 F -0.199 7.199 6 F -0.281 7.281 7 F -0.065 7.065 8 F -0.205 7.205 9 N -0.353 5.353 10 C 0.034 3.966 11 C -0.177 4.177 12 C -0.015 4.015 13 N -0.358 5.358 14 C 0.405 3.595 15 O -0.368 6.368 16 C -0.240 4.240 17 N -0.342 5.342 18 S 0.427 5.573 19 N -0.471 5.471 20 C 0.166 3.834 21 O -0.564 6.564 22 C -0.025 4.025 23 H 0.202 0.798 24 H 0.194 0.806 25 H 0.247 0.753 26 H 0.134 0.866 27 H 0.113 0.887 28 H 0.103 0.897 29 H 0.087 0.913 30 H 0.127 0.873 31 H 0.090 0.910 32 H 0.095 0.905 Dipole moment (debyes) X Y Z Total from point charges 9.241 12.292 -17.264 23.120 hybrid contribution -0.323 1.977 0.655 2.108 sum 8.919 14.270 -16.609 23.644 Atomic orbital electron populations 1.91074 1.12233 1.84886 1.43724 1.20349 0.90132 0.84789 0.80059 1.30944 0.69337 0.58486 1.10320 1.99969 1.25400 1.86965 1.87370 1.99916 1.95685 1.99508 1.24749 1.99927 1.58893 1.71331 1.97990 1.99949 1.80501 1.72502 1.53575 1.99915 1.45981 1.88031 1.86592 1.45691 1.10774 1.03474 1.75360 1.22340 0.96658 0.80142 0.97438 1.23209 0.99274 0.93582 1.01675 1.22452 1.00346 0.95993 0.82679 1.48191 1.70414 1.06516 1.10668 1.16752 0.77232 0.83929 0.81614 1.90839 1.44948 1.71962 1.29060 1.22769 1.13074 0.96474 0.91660 1.72278 1.17732 1.12763 1.31381 1.81533 1.59952 1.04671 1.11123 1.77574 1.41895 1.21789 1.05881 1.20838 0.85313 0.84866 0.92336 1.93954 1.63478 1.80463 1.18525 1.22165 1.02722 0.82326 0.95246 0.79810 0.80638 0.75346 0.86593 0.88741 0.89715 0.91263 0.87291 0.91045 0.90478 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 153. 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 -0.45 -5.12 12.19 5.55 0.07 -5.05 16 2 C 0.47 2.60 7.15 -10.98 -0.08 2.52 16 3 C 0.36 0.94 5.47 36.01 0.20 1.14 16 4 F 0.00 0.04 16.66 2.25 0.04 0.08 16 5 F -0.20 -2.78 13.72 2.25 0.03 -2.75 16 6 F -0.28 -3.60 15.87 2.25 0.04 -3.56 16 7 F -0.07 -0.91 13.70 2.25 0.03 -0.88 16 8 F -0.21 -2.43 15.88 2.25 0.04 -2.40 16 9 N -0.70 -2.30 5.13 -52.03 -0.27 -2.56 16 10 C 0.14 0.99 3.24 -66.10 -0.21 0.78 16 11 C -0.14 -0.86 6.69 -24.58 -0.16 -1.02 16 12 C 0.11 1.31 6.04 -2.52 -0.02 1.29 16 13 N -0.62 -10.18 3.33 -171.76 -0.57 -10.75 16 14 C 0.62 14.52 7.84 -12.48 -0.10 14.43 16 15 O -0.50 -13.76 16.05 -13.00 -0.21 -13.97 16 16 C -0.05 -1.21 6.62 -83.92 -0.56 -1.76 16 17 N -0.49 -10.36 8.03 24.03 0.19 -10.17 16 18 S 0.39 8.06 24.20 -107.50 -2.60 5.46 16 19 N -0.60 -16.62 12.18 28.50 0.35 -16.28 16 20 C 0.38 11.70 8.19 -17.49 -0.14 11.55 16 21 O -0.66 -23.59 17.64 -37.37 -0.66 -24.25 16 22 C 0.10 1.25 6.62 -3.07 -0.02 1.23 16 23 H 0.18 -0.36 7.65 -51.92 -0.40 -0.76 16 24 H 0.18 -0.46 7.65 -51.93 -0.40 -0.86 16 25 H 0.41 -0.46 8.52 -40.82 -0.35 -0.80 16 26 H 0.12 0.93 7.69 -51.93 -0.40 0.53 16 27 H 0.09 0.38 8.14 -51.93 -0.42 -0.04 16 28 H 0.08 0.40 8.00 -51.93 -0.42 -0.02 16 29 H 0.07 0.82 8.14 -51.93 -0.42 0.40 16 30 H 0.11 1.48 6.01 -51.93 -0.31 1.17 16 31 H 0.07 0.88 8.03 -51.93 -0.42 0.46 16 32 H 0.08 1.12 8.14 -51.93 -0.42 0.70 16 LS Contribution 310.40 15.07 4.68 4.68 Total: -1.00 -47.57 310.40 -3.90 -51.47 By element: Atomic # 1 Polarization: 4.72 SS G_CDS: -3.95 Total: 0.77 kcal Atomic # 6 Polarization: 31.25 SS G_CDS: -1.09 Total: 30.16 kcal Atomic # 7 Polarization: -39.46 SS G_CDS: -0.30 Total: -39.76 kcal Atomic # 8 Polarization: -42.47 SS G_CDS: -0.80 Total: -43.27 kcal Atomic # 9 Polarization: -9.67 SS G_CDS: 0.17 Total: -9.50 kcal Atomic # 16 Polarization: 8.06 SS G_CDS: -2.60 Total: 5.46 kcal Total LS contribution 4.68 Total: 4.68 kcal Total: -47.57 -3.90 -51.47 kcal The number of atoms in the molecule is 32 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. REAL300031997766.mol2 33 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 346.072 kcal (2) G-P(sol) polarization free energy of solvation -47.574 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 298.498 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.899 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.472 kcal (6) G-S(sol) free energy of system = (1) + (5) 294.600 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.30 seconds