Wall clock time and date at job start Tue Jan 14 2020 12:29:11 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 N 1.46494 * 1 3 3 C 1.46503 * 120.00030 * 2 1 4 4 C 1.53002 * 109.46535 * 90.00432 * 3 2 1 5 5 C 1.53002 * 109.46762 * 179.97438 * 4 3 2 6 6 C 1.50703 * 109.47354 * 179.97438 * 5 4 3 7 7 O 1.21928 * 119.99606 * 0.02562 * 6 5 4 8 8 O 1.21917 * 120.00153 * 179.97438 * 6 5 4 9 9 C 1.34786 * 120.00189 * 180.02562 * 2 1 3 10 10 O 1.21588 * 120.00001 * 179.97438 * 9 2 1 11 11 N 1.34773 * 119.99418 * 359.97438 * 9 2 1 12 12 C 1.39943 * 119.99653 * 175.40754 * 11 9 2 13 13 C 1.38866 * 120.07066 * 215.35562 * 12 11 9 14 14 C 1.38118 * 119.93074 * 179.97438 * 13 12 11 15 15 C 1.38290 * 120.07021 * 0.02562 * 14 13 12 16 Xx 1.80991 * 119.93062 * 179.97438 * 15 14 13 17 16 F 9.67594 * 112.96894 * 183.40310 * 2 1 3 18 17 F 1.60997 * 90.00030 * 134.99814 * 16 15 14 19 18 F 1.61002 * 90.00279 * 314.99832 * 16 15 14 20 19 F 1.60997 * 90.00143 * 225.00170 * 16 15 14 21 20 F 1.61009 * 90.00017 * 44.99777 * 16 15 14 22 21 C 1.38283 * 120.13765 * 359.97438 * 15 14 13 23 22 C 1.38116 * 120.07098 * 359.79118 * 22 15 14 24 23 H 1.08999 * 109.47407 * 89.99640 * 1 2 3 25 24 H 1.09003 * 109.46892 * 209.99697 * 1 2 3 26 25 H 1.08998 * 109.47370 * 329.99674 * 1 2 3 27 26 H 1.08996 * 109.46883 * 209.99974 * 3 2 1 28 27 H 1.09000 * 109.46915 * 330.00346 * 3 2 1 29 28 H 1.08996 * 109.47161 * 299.99372 * 4 3 2 30 29 H 1.09000 * 109.47588 * 60.00327 * 4 3 2 31 30 H 1.08999 * 109.47231 * 300.00251 * 5 4 3 32 31 H 1.09007 * 109.47116 * 60.00013 * 5 4 3 33 32 H 0.96996 * 120.00851 * 355.40687 * 11 9 2 34 33 H 1.07991 * 120.03602 * 359.95604 * 13 12 11 35 34 H 1.08002 * 119.96524 * 179.97438 * 14 13 12 36 35 H 1.07993 * 119.96128 * 180.02562 * 22 15 14 37 36 H 1.08002 * 120.03566 * 180.02562 * 23 22 15 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 7 1.4649 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4525 1.7102 1.4426 5 6 3.2181 3.0350 1.4426 6 6 3.4688 3.4703 2.8635 7 8 3.0723 2.7842 3.7902 8 8 4.0688 4.5079 3.0863 9 6 2.1389 -1.1673 -0.0005 10 8 3.3548 -1.1672 -0.0010 11 7 1.4650 -2.3344 -0.0005 12 6 2.1613 -3.5444 -0.0981 13 6 1.6115 -4.6088 -0.8003 14 6 2.3015 -5.8016 -0.8952 15 6 3.5383 -5.9366 -0.2914 16 9 5.2408 -8.8931 -0.5288 17 9 5.7924 -6.6957 -0.7504 18 9 3.0853 -8.3073 -0.0849 19 9 4.7827 -7.4303 1.1536 20 9 4.0949 -7.5727 -1.9890 21 6 4.0884 -4.8784 0.4085 22 6 3.4056 -3.6815 0.5030 23 1 -0.3634 0.0001 -1.0276 24 1 -0.3633 -0.8900 0.5138 25 1 -0.3634 0.8899 0.5139 26 1 3.1498 1.1384 -0.5138 27 1 1.6083 2.0284 -0.5138 28 1 1.5001 1.8406 1.9564 29 1 3.0416 0.9506 1.9563 30 1 4.1704 2.9042 0.9288 31 1 2.6293 3.7949 0.9287 32 1 0.4974 -2.3358 0.0671 33 1 0.6455 -4.5043 -1.2714 34 1 1.8743 -6.6299 -1.4409 35 1 5.0546 -4.9868 0.8786 36 1 3.8360 -2.8554 1.0495 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). 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 REAL300013477297.mol2 37 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 12:29:11 Heat of formation + Delta-G solvation = 252.692772 kcal Electronic energy + Delta-G solvation = -30008.736369 eV Core-core repulsion = 24503.589183 eV Total energy + Delta-G solvation = -5505.147186 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 329.106 amu Computer time = 6.91 seconds Orbital eigenvalues (eV) -43.39857 -43.35627 -42.72707 -42.50086 -42.47814 -41.54896 -39.79028 -37.24521 -36.22233 -35.53713 -32.70105 -32.31544 -32.00282 -30.03012 -27.60499 -26.02829 -24.11974 -23.13952 -21.63268 -20.40421 -19.08881 -18.09864 -17.61052 -16.53532 -16.20694 -16.00367 -15.53476 -14.99722 -14.79692 -14.65860 -14.46614 -14.20114 -14.13893 -13.84533 -13.78131 -13.55034 -13.39763 -13.24227 -13.16060 -13.13679 -12.92637 -12.89122 -12.63064 -12.51598 -12.50300 -12.33027 -12.20145 -12.03869 -11.72536 -11.37448 -11.24134 -11.09785 -10.93083 -10.75434 -10.46269 -10.17957 -9.94448 -9.93594 -9.29247 -8.83981 -7.60488 -7.50067 -7.02956 -4.06711 -3.72031 -2.31285 -0.09665 0.10952 1.92478 2.33100 2.79662 3.24201 3.41427 3.65366 3.93422 3.95680 4.49243 4.64124 4.66669 4.94025 4.97930 5.03445 5.10759 5.26470 5.31165 5.40982 5.50463 5.54478 5.77130 5.86103 5.89141 6.11191 6.38027 6.52055 6.54510 6.98899 7.06845 7.11347 7.30373 7.99443 10.58954 10.96441 Molecular weight = 329.11amu Principal moments of inertia in cm(-1) A = 0.020014 B = 0.002582 C = 0.002405 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1398.672168 B =10841.493518 C =11641.578444 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.073 3.927 2 N -0.615 5.615 3 C 0.125 3.875 4 C -0.106 4.106 5 C -0.181 4.181 6 C 0.490 3.510 7 O -0.699 6.699 8 O -0.706 6.706 9 C 0.703 3.297 10 O -0.559 6.559 11 N -0.683 5.683 12 C 0.199 3.801 13 C -0.107 4.107 14 C -0.085 4.085 15 C 0.346 3.654 16 F -0.019 7.019 17 F -0.227 7.227 18 F -0.233 7.233 19 F -0.122 7.122 20 F -0.191 7.191 21 C -0.083 4.083 22 C -0.074 4.074 23 H 0.061 0.939 24 H 0.064 0.936 25 H 0.086 0.914 26 H 0.085 0.915 27 H 0.078 0.922 28 H 0.060 0.940 29 H 0.065 0.935 30 H 0.060 0.940 31 H 0.057 0.943 32 H 0.416 0.584 33 H 0.174 0.826 34 H 0.180 0.820 35 H 0.180 0.820 36 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.042 -19.487 -13.710 26.696 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 -0.070 4.070 2 N -0.350 5.350 3 C 0.004 3.996 4 C -0.145 4.145 5 C -0.222 4.222 6 C 0.326 3.674 7 O -0.616 6.616 8 O -0.623 6.623 9 C 0.405 3.595 10 O -0.435 6.435 11 N -0.333 5.333 12 C 0.100 3.900 13 C -0.128 4.128 14 C -0.104 4.104 15 C 0.337 3.663 16 F -0.019 7.019 17 F -0.225 7.225 18 F -0.230 7.230 19 F -0.121 7.121 20 F -0.189 7.189 21 C -0.102 4.102 22 C -0.094 4.094 23 H 0.079 0.921 24 H 0.082 0.918 25 H 0.104 0.896 26 H 0.103 0.897 27 H 0.097 0.903 28 H 0.079 0.921 29 H 0.084 0.916 30 H 0.078 0.922 31 H 0.076 0.924 32 H 0.255 0.745 33 H 0.191 0.809 34 H 0.197 0.803 35 H 0.197 0.803 36 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges -11.153 -19.176 -13.343 25.887 hybrid contribution -0.008 -1.246 -0.478 1.335 sum -11.161 -20.422 -13.821 27.068 Atomic orbital electron populations 1.21847 0.79519 1.03763 1.01913 1.47195 1.06790 1.05151 1.75861 1.21845 0.96886 0.81305 0.99605 1.21567 1.01213 0.98440 0.93265 1.22536 0.99245 0.95586 1.04829 1.18265 0.78821 0.83686 0.86675 1.90599 1.62123 1.61764 1.47086 1.90622 1.52339 1.31774 1.87551 1.15845 0.85429 0.80142 0.78122 1.90975 1.11048 1.85280 1.56193 1.42867 1.10917 1.02775 1.76707 1.17862 0.92763 0.85910 0.93434 1.20944 1.02182 0.88792 1.00838 1.21389 0.90318 0.99254 0.99411 1.26696 0.82053 0.51602 1.05923 1.99966 1.75765 1.48583 1.77582 1.99925 1.77682 1.85193 1.59655 1.99925 1.59227 1.83971 1.79872 1.99954 1.40834 1.75720 1.95573 1.99915 1.81090 1.59572 1.78332 1.21732 1.04189 0.86299 0.97965 1.21697 0.94251 0.93807 0.99631 0.92093 0.91772 0.89575 0.89655 0.90337 0.92122 0.91622 0.92182 0.92434 0.74465 0.80880 0.80265 0.80320 0.79032 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 150. 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 0.07 0.43 10.24 59.84 0.61 1.04 16 2 N -0.62 -6.49 2.87 -187.35 -0.54 -7.03 16 3 C 0.13 1.72 5.41 -4.04 -0.02 1.70 16 4 C -0.11 -2.08 4.83 -26.73 -0.13 -2.21 16 5 C -0.18 -4.35 5.78 -27.88 -0.16 -4.51 16 6 C 0.49 16.05 8.06 36.01 0.29 16.34 16 7 O -0.70 -24.58 16.88 -20.23 -0.34 -24.92 16 8 O -0.71 -25.76 18.00 -20.22 -0.36 -26.13 16 9 C 0.70 7.72 8.12 -86.91 -0.71 7.01 16 10 O -0.56 -8.27 13.36 5.29 0.07 -8.20 16 11 N -0.68 -4.26 5.21 -14.22 -0.07 -4.34 16 12 C 0.20 1.21 6.30 -83.69 -0.53 0.68 16 13 C -0.11 -0.37 9.97 -39.39 -0.39 -0.76 16 14 C -0.09 -0.49 8.61 -39.61 -0.34 -0.83 16 15 C 0.35 3.18 4.82 -39.55 -0.19 2.99 16 16 F -0.02 -0.32 16.66 2.25 0.04 -0.28 16 17 F -0.23 -3.59 15.30 2.25 0.03 -3.55 16 18 F -0.23 -3.38 15.31 2.25 0.03 -3.34 16 19 F -0.12 -1.76 15.30 2.25 0.03 -1.72 16 20 F -0.19 -2.84 15.31 2.25 0.03 -2.81 16 21 C -0.08 -0.67 8.61 -39.61 -0.34 -1.02 16 22 C -0.07 -0.58 8.69 -39.39 -0.34 -0.92 16 23 H 0.06 0.24 8.14 -51.93 -0.42 -0.18 16 24 H 0.06 0.21 6.30 -51.93 -0.33 -0.12 16 25 H 0.09 0.57 8.07 -51.93 -0.42 0.15 16 26 H 0.09 1.26 7.42 -51.93 -0.39 0.87 16 27 H 0.08 0.90 8.07 -51.93 -0.42 0.48 16 28 H 0.06 1.21 8.10 -51.93 -0.42 0.79 16 29 H 0.07 1.45 8.10 -51.93 -0.42 1.03 16 30 H 0.06 1.37 8.14 -51.93 -0.42 0.95 16 31 H 0.06 1.25 8.14 -51.93 -0.42 0.82 16 32 H 0.42 1.14 6.52 -40.82 -0.27 0.87 16 33 H 0.17 -0.05 8.06 -52.49 -0.42 -0.48 16 34 H 0.18 0.86 7.39 -52.49 -0.39 0.47 16 35 H 0.18 1.39 7.39 -52.49 -0.39 1.01 16 36 H 0.19 1.84 6.24 -52.49 -0.33 1.51 16 LS Contribution 329.72 15.07 4.97 4.97 Total: -1.00 -45.85 329.72 -3.81 -49.65 By element: Atomic # 1 Polarization: 13.63 SS G_CDS: -5.45 Total: 8.18 kcal Atomic # 6 Polarization: 21.77 SS G_CDS: -2.25 Total: 19.52 kcal Atomic # 7 Polarization: -10.76 SS G_CDS: -0.61 Total: -11.37 kcal Atomic # 8 Polarization: -58.61 SS G_CDS: -0.63 Total: -59.25 kcal Atomic # 9 Polarization: -11.88 SS G_CDS: 0.18 Total: -11.70 kcal Total LS contribution 4.97 Total: 4.97 kcal Total: -45.85 -3.81 -49.65 kcal The number of atoms in the molecule is 36 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. REAL300013477297.mol2 37 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 302.347 kcal (2) G-P(sol) polarization free energy of solvation -45.849 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 256.498 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.805 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.654 kcal (6) G-S(sol) free energy of system = (1) + (5) 252.693 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.92 seconds