Wall clock time and date at job start Wed Jan 15 2020 11:37:02 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.61006 * 90.00087 * 134.99751 * 4 3 2 7 6 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 8 7 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 9 8 F 1.61006 * 90.00080 * 45.00098 * 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 H 1.09004 * 110.89066 * 34.29675 * 11 10 2 13 12 C 1.54909 * 111.00850 * 270.41455 * 11 10 2 14 13 N 1.47415 * 104.83472 * 204.91994 * 13 11 10 15 14 C 1.34779 * 125.64547 * 204.15888 * 14 13 11 16 15 O 1.21594 * 120.00244 * 0.02562 * 15 14 13 17 16 C 1.47513 * 120.00006 * 179.97438 * 15 14 13 18 17 N 1.31177 * 122.57716 * 0.29712 * 17 15 14 19 18 S 1.56200 * 108.93571 * 179.97438 * 18 17 15 20 19 N 1.69340 * 97.39690 * 359.97438 * 19 18 17 21 20 C 1.30921 * 106.30203 * 359.75220 * 20 19 18 22 21 O 1.35789 * 123.74204 * 179.97438 * 21 20 19 23 22 C 1.47025 * 108.70418 * 24.12763 * 14 13 11 24 23 C 1.54365 * 107.29006 * 358.90822 * 23 14 13 25 24 H 1.09002 * 110.72155 * 219.44980 * 24 23 14 26 25 O 1.42903 * 110.72011 * 96.34549 * 24 23 14 27 26 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 28 27 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 29 28 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 30 29 H 1.09006 * 110.36164 * 323.75908 * 13 11 10 31 30 H 1.08996 * 110.36538 * 86.07341 * 13 11 10 32 31 H 1.09007 * 109.88281 * 118.36065 * 23 14 13 33 32 H 1.08998 * 109.87918 * 239.51731 * 23 14 13 34 33 H 0.96698 * 113.99524 * 61.46232 * 26 24 23 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 1.6549 3.4209 1.1379 6 9 -0.0747 1.9407 -1.1394 7 9 1.6557 3.4205 -1.1390 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 1 0.2316 -2.3544 -0.5633 12 6 0.8670 -2.9048 1.4594 13 7 0.7169 -4.3679 1.3596 14 6 0.0323 -5.1478 2.2197 15 8 -0.5284 -4.6504 3.1771 16 6 -0.0376 -6.6046 1.9989 17 7 0.5517 -7.1946 0.9862 18 16 0.2727 -8.7296 1.0616 19 7 -0.6660 -8.7116 2.4709 20 6 -0.7294 -7.4614 2.8543 21 8 -1.4025 -7.0440 3.9573 22 6 1.4368 -4.8354 0.1659 23 6 2.0411 -3.5923 -0.5215 24 1 1.9603 -3.6736 -1.6055 25 8 3.4033 -3.4101 -0.1300 26 1 2.5930 1.3630 0.8901 27 1 2.5930 1.3630 -0.8899 28 1 2.8568 -1.1670 0.0053 29 1 1.7026 -2.6529 2.1125 30 1 -0.0537 -2.4532 1.8288 31 1 2.2321 -5.5214 0.4577 32 1 0.7449 -5.3340 -0.5127 33 1 3.9839 -4.1442 -0.3731 RHF calculation, no. of doubly occupied orbitals= 66 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300031397602.mol2 34 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 11:37:02 Heat of formation + Delta-G solvation = 215.862859 kcal Electronic energy + Delta-G solvation = -33561.564079 eV Core-core repulsion = 27566.211919 eV Total energy + Delta-G solvation = -5995.352159 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 365.053 amu Computer time = 20.79 seconds Orbital eigenvalues (eV) -43.94754 -41.74272 -41.11319 -40.74134 -40.25328 -40.19453 -39.43552 -39.32072 -39.15176 -38.35965 -36.62622 -35.63895 -35.27786 -32.15476 -30.14419 -29.99704 -28.66188 -25.59419 -23.91695 -22.44934 -22.00615 -21.95039 -21.54418 -19.65266 -18.90206 -18.61012 -18.52112 -17.91744 -17.47573 -17.16559 -16.62596 -16.48304 -15.97272 -15.56669 -15.18860 -15.07792 -14.93666 -14.65753 -14.34123 -14.09496 -13.70863 -13.54528 -13.53409 -13.34265 -12.80809 -12.69546 -12.31319 -12.27826 -11.61741 -11.58680 -11.30757 -11.08128 -10.96177 -10.88167 -10.48346 -10.40650 -10.23798 -10.09898 -9.94256 -9.83135 -9.48117 -9.37716 -9.13064 -8.84973 -8.25485 -8.15162 -5.37274 -2.45256 -2.28989 -1.66672 -1.37616 -0.65295 -0.58960 0.20654 0.73143 0.84485 1.50744 1.74360 1.94917 2.15636 2.92081 3.14879 3.21077 3.30404 3.38946 3.58582 3.80211 3.95497 4.02279 4.10655 4.19858 4.38644 4.46920 4.52641 4.62625 4.86369 5.24221 5.53940 6.00556 6.42357 7.02445 7.25981 Molecular weight = 365.05amu Principal moments of inertia in cm(-1) A = 0.020715 B = 0.002415 C = 0.002266 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1351.376752 B =11592.919077 C =12354.920078 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.489 6.489 2 C 0.484 3.516 3 C 0.392 3.608 4 F -0.324 7.324 5 F -0.706 7.706 6 F -0.488 7.488 7 F -0.666 7.666 8 F -0.485 7.485 9 N -0.688 5.688 10 C 0.129 3.871 11 H 0.100 0.900 12 C 0.087 3.913 13 N -0.536 5.536 14 C 0.549 3.451 15 O -0.514 6.514 16 C 0.305 3.695 17 N -0.615 5.615 18 S 1.490 4.510 19 N -0.508 5.508 20 C 0.369 3.631 21 O -0.180 6.180 22 C 0.062 3.938 23 C 0.106 3.894 24 H 0.131 0.869 25 O -0.566 6.566 26 H 0.129 0.871 27 H 0.134 0.866 28 H 0.428 0.572 29 H 0.102 0.898 30 H 0.057 0.943 31 H 0.154 0.846 32 H 0.145 0.855 33 H 0.414 0.586 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.281 -90.315 1.866 90.810 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 -0.359 6.359 2 C 0.268 3.732 3 C 0.342 3.658 4 F -0.324 7.324 5 F -0.703 7.703 6 F -0.486 7.486 7 F -0.662 7.662 8 F -0.483 7.483 9 N -0.349 5.349 10 C 0.024 3.976 11 H 0.118 0.882 12 C -0.037 4.037 13 N -0.270 5.270 14 C 0.330 3.670 15 O -0.388 6.388 16 C 0.120 3.880 17 N -0.453 5.453 18 S 1.500 4.500 19 N -0.389 5.389 20 C 0.143 3.857 21 O -0.061 6.061 22 C -0.058 4.058 23 C 0.046 3.954 24 H 0.148 0.852 25 O -0.377 6.377 26 H 0.147 0.853 27 H 0.151 0.849 28 H 0.268 0.732 29 H 0.120 0.880 30 H 0.076 0.924 31 H 0.172 0.828 32 H 0.162 0.838 33 H 0.268 0.732 Dipole moment (debyes) X Y Z Total from point charges 7.912 -90.517 2.286 90.891 hybrid contribution -0.749 3.059 1.218 3.377 sum 7.163 -87.459 3.504 87.821 Atomic orbital electron populations 1.90810 1.15592 1.85509 1.43941 1.20498 0.89121 0.85798 0.77827 1.27064 0.72374 0.61665 1.04747 1.99923 1.95731 1.39289 1.97482 1.99919 1.99916 1.87438 1.83056 1.99875 1.89981 1.64732 1.94043 1.99889 1.95381 1.83565 1.87363 1.99867 1.92296 1.62006 1.94149 1.44982 1.11078 1.01264 1.77550 1.22405 0.97611 0.82548 0.95082 0.88191 1.22921 1.03214 0.78240 0.99371 1.48483 1.45310 1.07898 1.25286 1.16809 0.82473 0.83519 0.84227 1.91217 1.45364 1.72101 1.30074 1.24744 0.79426 0.99504 0.84375 1.73088 1.26597 1.21316 1.24284 1.83204 0.87689 0.89185 0.89947 1.77582 1.22590 1.19166 1.19611 1.21669 0.87317 0.86698 0.90011 1.94251 1.15646 1.83865 1.12356 1.23995 0.99406 0.97499 0.84945 1.23085 0.82509 0.89397 1.00458 0.85152 1.86510 1.17505 1.50147 1.83579 0.85323 0.84872 0.73168 0.88030 0.92425 0.82817 0.83758 0.73237 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 448. 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 -0.49 -36.28 12.16 -3.04 -0.04 -36.32 16 2 C 0.48 29.18 7.15 87.66 0.63 29.80 16 3 C 0.39 29.50 5.47 71.24 0.39 29.89 16 4 F -0.32 -40.64 16.66 44.97 0.75 -39.89 16 5 F -0.71 -83.40 15.87 44.97 0.71 -82.69 16 6 F -0.49 -53.55 13.72 44.97 0.62 -52.93 16 7 F -0.67 -77.84 15.88 44.97 0.71 -77.12 16 8 F -0.49 -53.66 13.70 44.97 0.62 -53.04 16 9 N -0.69 -23.27 5.18 -435.95 -2.26 -25.53 16 10 C 0.13 2.62 3.25 46.39 0.15 2.77 16 11 H 0.10 2.54 7.64 -2.38 -0.02 2.52 16 12 C 0.09 1.60 6.60 86.86 0.57 2.17 16 13 N -0.54 -0.84 3.33 -815.49 -2.71 -3.55 16 14 C 0.55 -0.15 7.84 86.69 0.68 0.53 16 15 O -0.51 -7.06 15.98 13.48 0.22 -6.84 16 16 C 0.31 -5.33 6.62 41.98 0.28 -5.05 16 17 N -0.61 18.51 8.35 -77.88 -0.65 17.86 16 18 S 1.49 -61.15 24.20 -56.49 -1.37 -62.52 16 19 N -0.51 13.39 12.18 -177.22 -2.16 11.23 16 20 C 0.37 -5.95 8.19 85.12 0.70 -5.26 16 21 O -0.18 0.33 17.64 -73.70 -1.30 -0.97 16 22 C 0.06 -0.69 5.22 86.74 0.45 -0.24 16 23 C 0.11 0.00 4.20 31.80 0.13 0.13 16 24 H 0.13 -0.60 8.14 -2.39 -0.02 -0.62 16 25 O -0.57 0.26 12.16 -148.98 -1.81 -1.55 16 26 H 0.13 8.67 7.65 -2.38 -0.02 8.65 16 27 H 0.13 8.85 7.65 -2.39 -0.02 8.83 16 28 H 0.43 10.86 7.57 -92.71 -0.70 10.16 16 29 H 0.10 1.93 8.14 -2.38 -0.02 1.91 16 30 H 0.06 1.71 8.04 -2.39 -0.02 1.69 16 31 H 0.15 -3.37 7.55 -2.38 -0.02 -3.39 16 32 H 0.14 -2.80 7.52 -2.39 -0.02 -2.82 16 33 H 0.41 -5.54 9.09 -74.06 -0.67 -6.22 16 Total: -1.00 -332.18 320.51 -6.21 -338.39 By element: Atomic # 1 Polarization: 22.25 SS G_CDS: -1.52 Total: 20.72 kcal Atomic # 6 Polarization: 50.77 SS G_CDS: 3.98 Total: 54.75 kcal Atomic # 7 Polarization: 7.79 SS G_CDS: -7.78 Total: 0.01 kcal Atomic # 8 Polarization: -42.75 SS G_CDS: -2.93 Total: -45.68 kcal Atomic # 9 Polarization: -309.09 SS G_CDS: 3.41 Total: -305.68 kcal Atomic # 16 Polarization: -61.15 SS G_CDS: -1.37 Total: -62.52 kcal Total: -332.18 -6.21 -338.39 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. REAL300031397602.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 554.251 kcal (2) G-P(sol) polarization free energy of solvation -332.177 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 222.074 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.211 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -338.388 kcal (6) G-S(sol) free energy of system = (1) + (5) 215.863 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.79 seconds