Wall clock time and date at job start Mon Jan 13 2020 19:10:13 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 * 109.47164 * 2 1 4 4 O 1.42906 * 109.46748 * 119.99818 * 2 1 3 5 5 C 1.42890 * 114.00151 * 299.99959 * 4 2 1 6 6 C 1.50699 * 109.47018 * 179.97438 * 5 4 2 7 7 O 1.21919 * 120.00305 * 0.02562 * 6 5 4 8 8 O 1.21932 * 120.00011 * 179.97438 * 6 5 4 9 9 C 1.50698 * 109.47184 * 239.99667 * 2 1 3 10 10 O 1.21273 * 120.00521 * 240.00093 * 9 2 1 11 11 N 1.34786 * 119.99672 * 60.00403 * 9 2 1 12 12 C 1.46499 * 119.99820 * 179.97438 * 11 9 2 13 13 C 1.50702 * 109.46883 * 179.97438 * 12 11 9 14 14 C 1.38206 * 120.00151 * 270.27533 * 13 12 11 15 15 C 1.38261 * 119.99991 * 180.02562 * 14 13 12 16 16 C 1.38212 * 119.99651 * 359.97438 * 15 14 13 17 17 C 1.38253 * 120.00545 * 359.97438 * 16 15 14 18 Xx 1.81001 * 120.00453 * 179.97438 * 17 16 15 19 18 F 9.19541 * 104.52641 * 296.28814 * 2 1 3 20 19 F 1.60999 * 89.99888 * 314.99903 * 18 17 16 21 20 F 1.60999 * 90.00112 * 134.99903 * 18 17 16 22 21 F 1.61007 * 89.99958 * 44.99816 * 18 17 16 23 22 F 1.60998 * 89.99852 * 224.99878 * 18 17 16 24 23 C 1.38217 * 119.99663 * 359.81459 * 17 16 15 25 24 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 26 25 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 28 27 H 1.09000 * 109.47140 * 60.00051 * 3 2 1 29 28 H 1.09001 * 109.47230 * 179.97438 * 3 2 1 30 29 H 1.09001 * 109.47375 * 300.00034 * 3 2 1 31 30 H 1.08997 * 109.47204 * 300.00213 * 5 4 2 32 31 H 1.09008 * 109.47405 * 60.00108 * 5 4 2 33 32 H 0.96999 * 119.99591 * 359.97438 * 11 9 2 34 33 H 1.08992 * 109.47397 * 299.99990 * 12 11 9 35 34 H 1.08996 * 109.46733 * 60.00178 * 12 11 9 36 35 H 1.08004 * 119.99968 * 359.97438 * 14 13 12 37 36 H 1.07996 * 120.00027 * 179.97438 * 15 14 13 38 37 H 1.08007 * 119.99807 * 179.97438 * 16 15 14 39 38 H 1.08005 * 119.99830 * 180.02562 * 24 17 16 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 8 2.0063 -0.6736 1.1669 5 6 1.5847 -0.0773 2.3950 6 6 2.1410 -0.8652 3.5530 7 8 2.8346 -1.8462 3.3457 8 8 1.8981 -0.5211 4.6972 9 6 2.0324 -0.7105 -1.2304 10 8 2.7296 -1.6965 -1.1192 11 7 1.7068 -0.2499 -2.4546 12 6 2.1956 -0.9403 -3.6507 13 6 1.6927 -0.2302 -4.8812 14 6 0.4826 -0.5925 -5.4420 15 6 0.0215 0.0586 -6.5712 16 6 0.7705 1.0721 -7.1388 17 6 1.9805 1.4352 -6.5772 18 9 3.8365 3.9423 -7.9808 19 9 2.7008 2.1363 -8.7812 20 9 3.2225 3.3877 -5.8605 21 9 1.6340 3.6608 -7.4688 22 9 4.2891 1.8632 -7.1728 23 6 2.4393 0.7873 -5.4458 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.6767 1.9563 0.8900 28 1 3.1301 1.4425 0.0005 29 1 1.6767 1.9563 -0.8900 30 1 1.9491 0.9487 2.4447 31 1 0.4957 -0.0789 2.4447 32 1 1.1489 0.5385 -2.5435 33 1 3.2855 -0.9399 -3.6506 34 1 1.8326 -1.9680 -3.6508 35 1 -0.1024 -1.3848 -4.9987 36 1 -0.9239 -0.2248 -7.0097 37 1 0.4105 1.5804 -8.0211 38 1 3.3844 1.0713 -5.0068 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). 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 REAL300000721134.mol2 39 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 19:10:13 Heat of formation + Delta-G solvation = 198.876496 kcal Electronic energy + Delta-G solvation = -32577.985451 eV Core-core repulsion = 26817.248335 eV Total energy + Delta-G solvation = -5760.737116 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 344.110 amu Computer time = 11.22 seconds Orbital eigenvalues (eV) -43.62531 -43.57802 -42.99214 -42.75369 -42.61616 -41.03702 -40.00297 -37.80295 -36.40548 -35.47692 -33.06714 -32.22179 -32.10991 -31.48834 -27.43591 -27.26281 -26.76031 -23.76626 -23.09344 -22.07635 -19.97246 -18.23370 -17.95775 -17.16226 -16.90672 -16.53983 -15.63944 -15.44939 -15.34182 -14.74460 -14.70092 -14.57938 -14.45574 -14.32051 -14.02531 -14.01307 -13.60091 -13.57097 -13.48728 -13.41243 -13.24807 -13.12803 -13.08598 -12.75835 -12.60035 -12.55205 -12.50246 -12.47352 -12.41126 -12.28203 -12.22950 -12.15176 -11.76499 -11.53030 -11.20341 -10.98314 -10.94138 -10.48174 -10.41896 -10.13021 -9.46033 -9.42709 -8.89419 -7.62265 -7.48984 -7.06207 -4.27381 -3.92241 -2.59644 -0.35804 -0.24950 2.08137 2.63480 2.83111 3.11831 3.30191 3.63357 3.74502 3.81921 4.13889 4.33002 4.55055 4.64100 4.66486 4.86870 4.88719 4.94716 5.02352 5.10495 5.20190 5.28584 5.41576 5.43900 5.54211 5.72068 5.78822 6.00633 6.03403 6.21037 6.26232 6.71214 6.72296 7.15748 7.87195 8.18745 10.52671 10.96732 Molecular weight = 344.11amu Principal moments of inertia in cm(-1) A = 0.019357 B = 0.002464 C = 0.002366 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1446.138493 B =11358.796705 C =11832.604618 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.175 4.175 2 C 0.088 3.912 3 C -0.176 4.176 4 O -0.322 6.322 5 C -0.007 4.007 6 C 0.498 3.502 7 O -0.670 6.670 8 O -0.697 6.697 9 C 0.532 3.468 10 O -0.497 6.497 11 N -0.737 5.737 12 C 0.161 3.839 13 C -0.053 4.053 14 C -0.082 4.082 15 C -0.067 4.067 16 C -0.104 4.104 17 C 0.364 3.636 18 F -0.007 7.007 19 F -0.243 7.243 20 F -0.218 7.218 21 F -0.126 7.126 22 F -0.175 7.175 23 C -0.096 4.096 24 H 0.063 0.937 25 H 0.070 0.930 26 H 0.075 0.925 27 H 0.075 0.925 28 H 0.070 0.930 29 H 0.063 0.937 30 H 0.049 0.951 31 H 0.048 0.952 32 H 0.401 0.599 33 H 0.092 0.908 34 H 0.099 0.901 35 H 0.168 0.832 36 H 0.178 0.822 37 H 0.177 0.823 38 H 0.181 0.819 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.863 5.558 -30.226 32.596 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 -0.232 4.232 2 C 0.044 3.956 3 C -0.234 4.234 4 O -0.240 6.240 5 C -0.086 4.086 6 C 0.332 3.668 7 O -0.583 6.583 8 O -0.615 6.615 9 C 0.318 3.682 10 O -0.368 6.368 11 N -0.394 5.394 12 C 0.038 3.962 13 C -0.054 4.054 14 C -0.100 4.100 15 C -0.084 4.084 16 C -0.122 4.122 17 C 0.356 3.644 18 F -0.007 7.007 19 F -0.240 7.240 20 F -0.215 7.215 21 F -0.125 7.125 22 F -0.174 7.174 23 C -0.114 4.114 24 H 0.082 0.918 25 H 0.089 0.911 26 H 0.094 0.906 27 H 0.094 0.906 28 H 0.089 0.911 29 H 0.082 0.918 30 H 0.067 0.933 31 H 0.066 0.934 32 H 0.236 0.764 33 H 0.110 0.890 34 H 0.117 0.883 35 H 0.185 0.815 36 H 0.195 0.805 37 H 0.195 0.805 38 H 0.198 0.802 Dipole moment (debyes) X Y Z Total from point charges -10.030 4.382 -29.787 31.735 hybrid contribution 0.132 2.079 -1.036 2.327 sum -9.898 6.462 -30.823 33.012 Atomic orbital electron populations 1.22407 0.94298 1.03561 1.02972 1.21297 0.94067 0.92277 0.88000 1.22419 1.03028 0.94948 1.03005 1.88365 1.73047 1.51451 1.11092 1.24165 0.98898 0.99019 0.86472 1.17982 0.80205 0.83373 0.85249 1.90667 1.46348 1.32679 1.88631 1.90684 1.70408 1.76745 1.23677 1.20305 0.80012 0.84463 0.83465 1.90778 1.35170 1.24899 1.85961 1.45968 1.55909 1.33063 1.04461 1.20264 1.00933 0.95759 0.79216 1.20102 0.93911 0.93524 0.97818 1.21836 0.94512 0.99323 0.94338 1.21457 0.99809 0.91853 0.95290 1.21926 0.89549 0.97190 1.03529 1.26608 0.78804 0.70714 0.88247 1.99967 1.99960 1.13775 1.87007 1.99925 1.91264 1.66599 1.66249 1.99928 1.63451 1.97132 1.60970 1.99956 1.96884 1.85276 1.30388 1.99917 1.96785 1.31295 1.89380 1.21772 1.04214 0.92942 0.92519 0.91815 0.91138 0.90599 0.90568 0.91100 0.91772 0.93339 0.93366 0.76358 0.89024 0.88300 0.81464 0.80476 0.80528 0.80194 Number of geometries 1 Number of calculations of the screened coulomb radii 2 The total number of SCF iterations 201. 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 -0.17 -2.21 8.15 37.16 0.30 -1.90 16 2 C 0.09 1.44 0.98 -91.77 -0.09 1.35 16 3 C -0.18 -2.37 8.15 37.16 0.30 -2.07 16 4 O -0.32 -7.91 9.05 -64.72 -0.59 -8.49 16 5 C -0.01 -0.17 5.70 36.01 0.21 0.03 16 6 C 0.50 17.05 8.13 36.01 0.29 17.34 16 7 O -0.67 -25.39 17.40 -26.63 -0.46 -25.85 16 8 O -0.70 -25.52 18.00 -20.24 -0.36 -25.88 16 9 C 0.53 7.99 6.56 -10.98 -0.07 7.92 16 10 O -0.50 -10.08 16.50 -14.34 -0.24 -10.32 16 11 N -0.74 -6.17 5.33 -61.48 -0.33 -6.50 16 12 C 0.16 0.95 5.80 -5.19 -0.03 0.92 16 13 C -0.05 -0.17 5.25 -104.62 -0.55 -0.72 16 14 C -0.08 -0.04 9.70 -39.58 -0.38 -0.43 16 15 C -0.07 0.01 10.05 -39.58 -0.40 -0.38 16 16 C -0.10 -0.31 8.62 -39.59 -0.34 -0.66 16 17 C 0.36 2.43 4.82 -39.58 -0.19 2.24 16 18 F -0.01 -0.11 16.67 2.25 0.04 -0.07 16 19 F -0.24 -3.20 15.32 2.25 0.03 -3.16 16 20 F -0.22 -3.00 15.30 2.25 0.03 -2.96 16 21 F -0.13 -1.51 15.32 2.25 0.03 -1.48 16 22 F -0.18 -2.42 15.31 2.25 0.03 -2.39 16 23 C -0.10 -0.51 8.28 -39.58 -0.33 -0.83 16 24 H 0.06 0.51 7.56 -51.93 -0.39 0.12 16 25 H 0.07 0.95 8.14 -51.93 -0.42 0.53 16 26 H 0.08 1.00 6.54 -51.93 -0.34 0.66 16 27 H 0.08 1.05 6.54 -51.93 -0.34 0.71 16 28 H 0.07 1.05 8.14 -51.93 -0.42 0.63 16 29 H 0.06 0.59 7.56 -51.93 -0.39 0.19 16 30 H 0.05 1.13 6.42 -51.93 -0.33 0.79 16 31 H 0.05 1.11 6.42 -51.92 -0.33 0.77 16 32 H 0.40 2.23 7.30 -40.82 -0.30 1.94 16 33 H 0.09 0.63 8.09 -51.93 -0.42 0.21 16 34 H 0.10 0.53 8.09 -51.93 -0.42 0.11 16 35 H 0.17 -0.26 8.06 -52.48 -0.42 -0.68 16 36 H 0.18 -0.61 8.06 -52.49 -0.42 -1.04 16 37 H 0.18 0.43 7.40 -52.48 -0.39 0.04 16 38 H 0.18 1.10 7.40 -52.48 -0.39 0.71 16 LS Contribution 346.08 15.07 5.22 5.22 Total: -1.00 -49.80 346.08 -3.60 -53.40 By element: Atomic # 1 Polarization: 11.42 SS G_CDS: -5.74 Total: 5.69 kcal Atomic # 6 Polarization: 24.09 SS G_CDS: -1.28 Total: 22.81 kcal Atomic # 7 Polarization: -6.17 SS G_CDS: -0.33 Total: -6.50 kcal Atomic # 8 Polarization: -68.90 SS G_CDS: -1.65 Total: -70.55 kcal Atomic # 9 Polarization: -10.24 SS G_CDS: 0.18 Total: -10.06 kcal Total LS contribution 5.22 Total: 5.22 kcal Total: -49.80 -3.60 -53.40 kcal The number of atoms in the molecule is 38 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. REAL300000721134.mol2 39 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 252.277 kcal (2) G-P(sol) polarization free energy of solvation -49.798 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.480 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.603 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.401 kcal (6) G-S(sol) free energy of system = (1) + (5) 198.876 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.22 seconds