Wall clock time and date at job start Wed Jan 15 2020 09:28:02 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= 0 * 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 C 2 2 C 1.52992 * 1 3 3 C 1.52999 * 109.47204 * 2 1 4 4 C 1.52995 * 109.47273 * 120.00026 * 2 1 3 5 5 C 1.50702 * 109.47137 * 301.70446 * 4 2 1 6 6 O 1.21925 * 119.99448 * 90.00199 * 5 4 2 7 7 O 1.21920 * 120.00318 * 269.99808 * 5 4 2 8 8 N 1.46900 * 109.47259 * 61.70513 * 4 2 1 9 9 H 1.00894 * 109.47209 * 300.83802 * 8 4 2 10 10 C 1.46900 * 109.47428 * 180.83530 * 8 4 2 11 11 C 1.46897 * 109.47070 * 60.83694 * 8 4 2 12 12 C 1.50700 * 109.47459 * 185.56640 * 11 8 4 13 13 C 1.38207 * 120.00338 * 270.27547 * 12 11 8 14 14 C 1.38258 * 120.00267 * 179.97438 * 13 12 11 15 15 C 1.38221 * 119.99936 * 359.97438 * 14 13 12 16 16 C 1.38259 * 119.99652 * 359.97438 * 15 14 13 17 Xx 1.81004 * 119.99575 * 179.97438 * 16 15 14 18 17 F 8.13262 * 55.70471 * 202.53022 * 2 1 3 19 18 F 1.60999 * 90.00017 * 315.00118 * 17 16 15 20 19 F 1.61005 * 89.99562 * 135.00311 * 17 16 15 21 20 F 1.60998 * 89.99961 * 45.00330 * 17 16 15 22 21 F 1.61003 * 89.99617 * 225.00133 * 17 16 15 23 22 C 1.38210 * 119.99972 * 359.81776 * 16 15 14 24 23 H 1.08997 * 109.47480 * 60.00040 * 1 2 3 25 24 H 1.09006 * 109.47531 * 180.02562 * 1 2 3 26 25 H 1.09001 * 109.47153 * 299.99844 * 1 2 3 27 26 H 1.09001 * 109.47153 * 240.00156 * 2 1 3 28 27 H 1.08997 * 109.47263 * 59.99655 * 3 2 1 29 28 H 1.09006 * 109.47590 * 180.02562 * 3 2 1 30 29 H 1.09005 * 109.47205 * 299.99767 * 3 2 1 31 30 H 1.09007 * 109.47558 * 181.70780 * 4 2 1 32 31 H 1.09004 * 109.47330 * 300.00347 * 10 8 4 33 32 H 1.09002 * 109.46979 * 60.00423 * 10 8 4 34 33 H 1.08994 * 109.47155 * 180.02562 * 10 8 4 35 34 H 1.09001 * 109.47544 * 305.57250 * 11 8 4 36 35 H 1.09003 * 109.47039 * 65.56956 * 11 8 4 37 36 H 1.07999 * 119.99862 * 359.97438 * 13 12 11 38 37 H 1.08000 * 120.00268 * 179.97438 * 14 13 12 39 38 H 1.07994 * 120.00106 * 179.97438 * 15 14 13 40 39 H 1.08000 * 119.99829 * 180.02562 * 23 16 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 6 1.5299 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0399 -0.7212 1.2492 5 6 1.5034 -0.0356 2.4793 6 8 0.4394 -0.3887 2.9588 7 8 2.1333 0.8719 2.9951 8 7 1.5842 -2.1176 1.2288 9 1 0.5760 -2.1420 1.2006 10 6 2.0571 -2.8048 2.4380 11 6 2.1237 -2.7914 0.0401 12 6 1.5478 -4.1808 -0.0545 13 6 2.1912 -5.2389 0.5592 14 6 1.6626 -6.5135 0.4728 15 6 0.4904 -6.7295 -0.2269 16 6 -0.1538 -5.6709 -0.8400 17 9 -3.0525 -6.2059 -2.5744 18 9 -1.0323 -7.2472 -2.4561 19 9 -2.3447 -4.6605 -1.0576 20 9 -2.2343 -6.8791 -0.5577 21 9 -1.1427 -5.0286 -2.9560 22 6 0.3724 -4.3960 -0.7499 23 1 -0.3634 0.5138 -0.8899 24 1 -0.3634 -1.0277 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.8933 -0.5138 -0.8900 27 1 1.6766 1.9563 0.8899 28 1 3.1300 1.4426 -0.0005 29 1 1.6766 1.9563 -0.8900 30 1 3.1296 -0.6948 1.2647 31 1 3.1464 -2.7785 2.4684 32 1 1.6568 -2.3049 3.3200 33 1 1.7194 -3.8410 2.4226 34 1 1.8552 -2.2252 -0.8518 35 1 3.2092 -2.8526 0.1185 36 1 3.1070 -5.0700 1.1063 37 1 2.1656 -7.3404 0.9520 38 1 0.0777 -7.7252 -0.2948 39 1 -0.1310 -3.5690 -1.2285 RHF calculation, no. of doubly occupied orbitals= 61 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010106966.mol2 40 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 09:28:02 Heat of formation + Delta-G solvation = 339.380913 kcal Electronic energy + Delta-G solvation = -30570.457531 eV Core-core repulsion = 25412.210309 eV Total energy + Delta-G solvation = -5158.247221 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 315.135 amu Computer time = 12.33 seconds Orbital eigenvalues (eV) -44.67881 -44.41078 -43.94149 -43.80889 -43.62372 -43.24837 -41.03787 -39.09922 -36.20452 -35.19298 -33.77810 -32.58108 -29.31750 -28.92899 -28.27561 -25.87350 -24.02694 -23.41706 -22.18412 -20.70078 -18.98809 -18.33420 -18.14747 -17.66182 -17.14680 -16.63579 -15.98587 -15.89537 -15.44364 -15.37731 -15.24909 -15.05491 -14.99191 -14.87068 -14.69067 -14.40718 -14.35571 -14.31197 -14.13348 -14.04936 -13.83750 -13.70782 -13.58606 -13.49912 -13.42571 -13.39478 -13.25886 -13.17563 -13.05079 -12.90444 -12.58299 -12.21418 -12.15269 -12.02360 -11.97301 -11.18593 -10.92714 -10.84098 -10.54173 -10.33774 -9.82380 -5.34078 -4.91379 -3.05607 -0.88005 -0.70085 0.84241 1.81516 2.26882 2.61817 2.67045 2.76285 2.96261 3.08831 3.23652 3.29390 3.53163 3.58109 3.65240 3.73106 3.82464 3.99649 4.04762 4.13260 4.24964 4.29897 4.35270 4.39153 4.45708 4.54778 4.65284 4.69757 4.72966 4.75198 4.79170 4.90367 5.00282 5.03824 5.27787 5.39989 7.92451 8.05065 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.170 4.170 2 C -0.093 4.093 3 C -0.151 4.151 4 C -0.014 4.014 5 C 0.481 3.519 6 O -0.711 6.711 7 O -0.711 6.711 8 N -0.365 5.365 9 H 0.420 0.580 10 C -0.057 4.057 11 C 0.031 3.969 12 C -0.072 4.072 13 C -0.049 4.049 14 C -0.035 4.035 15 C -0.103 4.103 16 C 0.338 3.662 17 F -0.074 7.074 18 F -0.117 7.117 19 F -0.214 7.214 20 F -0.255 7.255 21 F -0.213 7.213 22 C -0.105 4.105 23 H 0.076 0.924 24 H 0.071 0.929 25 H 0.028 0.972 26 H 0.150 0.850 27 H 0.020 0.980 28 H 0.076 0.924 29 H 0.074 0.926 30 H 0.169 0.831 31 H 0.157 0.843 32 H 0.080 0.920 33 H 0.148 0.852 34 H 0.161 0.839 35 H 0.209 0.791 36 H 0.233 0.767 37 H 0.226 0.774 38 H 0.178 0.822 39 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.669 -11.523 -3.847 20.626 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 -0.227 4.227 2 C -0.111 4.111 3 C -0.208 4.208 4 C -0.119 4.119 5 C 0.317 3.683 6 O -0.629 6.629 7 O -0.626 6.626 8 N 0.056 4.944 9 H 0.257 0.743 10 C -0.199 4.199 11 C -0.088 4.088 12 C -0.073 4.073 13 C -0.066 4.066 14 C -0.051 4.051 15 C -0.121 4.121 16 C 0.334 3.666 17 F -0.074 7.074 18 F -0.116 7.116 19 F -0.213 7.213 20 F -0.254 7.254 21 F -0.212 7.212 22 C -0.123 4.123 23 H 0.095 0.905 24 H 0.090 0.910 25 H 0.048 0.952 26 H 0.167 0.833 27 H 0.040 0.960 28 H 0.095 0.905 29 H 0.093 0.907 30 H 0.186 0.814 31 H 0.175 0.825 32 H 0.099 0.901 33 H 0.166 0.834 34 H 0.179 0.821 35 H 0.226 0.774 36 H 0.249 0.751 37 H 0.242 0.758 38 H 0.195 0.805 39 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges 16.828 -11.275 -3.453 20.549 hybrid contribution -2.657 0.145 -0.805 2.780 sum 14.171 -11.130 -4.259 18.516 Atomic orbital electron populations 1.22090 0.95429 1.02651 1.02559 1.21539 0.95879 0.97835 0.95876 1.21787 1.02360 0.95278 1.01419 1.24595 1.05711 0.79572 1.02017 1.18602 0.83755 0.82527 0.83384 1.90809 1.29516 1.73003 1.69558 1.90841 1.66547 1.38741 1.66452 1.45186 1.20020 1.13577 1.15647 0.74292 1.24317 1.07512 1.01528 0.86499 1.23250 1.06810 0.88645 0.90089 1.19706 0.90746 0.97530 0.99317 1.22618 1.00901 0.89745 0.93295 1.22190 0.88224 1.01202 0.93506 1.22531 0.94286 1.01114 0.94137 1.27247 0.50319 0.96171 0.92895 1.99967 1.78427 1.77292 1.51696 1.99950 1.91564 1.64431 1.55647 1.99911 1.88350 1.70185 1.62848 1.99930 1.92739 1.96653 1.36076 1.99932 1.99595 1.24483 1.97181 1.21965 0.95370 0.95361 0.99583 0.90459 0.90973 0.95246 0.83306 0.96049 0.90513 0.90745 0.81385 0.82450 0.90129 0.83393 0.82143 0.77355 0.75083 0.75773 0.80472 0.80005 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 263. 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 0.71 8.47 71.98 0.61 1.32 16 2 C -0.09 0.97 2.43 -10.80 -0.03 0.95 16 3 C -0.15 0.19 8.87 71.98 0.64 0.83 16 4 C -0.01 0.14 1.52 44.17 0.07 0.21 16 5 C 0.48 6.58 4.37 71.24 0.31 6.89 16 6 O -0.71 -15.02 15.16 19.04 0.29 -14.73 16 7 O -0.71 -19.54 17.03 19.06 0.32 -19.21 16 8 N -0.37 8.38 0.20 -906.04 -0.18 8.20 16 9 H 0.42 -7.97 5.98 -89.70 -0.54 -8.51 16 10 C -0.06 1.41 8.30 127.69 1.06 2.47 16 11 C 0.03 -1.07 4.59 85.56 0.39 -0.67 16 12 C -0.07 2.25 4.74 -19.87 -0.09 2.16 16 13 C -0.05 1.75 7.84 22.27 0.17 1.92 16 14 C -0.03 1.07 10.05 22.27 0.22 1.30 16 15 C -0.10 1.94 8.62 22.27 0.19 2.13 16 16 C 0.34 -3.62 4.82 22.27 0.11 -3.51 16 17 F -0.07 -1.36 16.66 44.97 0.75 -0.61 16 18 F -0.12 -0.87 15.31 44.97 0.69 -0.18 16 19 F -0.21 -2.30 15.31 44.97 0.69 -1.61 16 20 F -0.26 -2.88 15.32 44.97 0.69 -2.19 16 21 F -0.21 -1.76 15.31 44.97 0.69 -1.07 16 22 C -0.10 2.07 8.28 22.27 0.18 2.25 16 23 H 0.08 -0.39 8.14 -2.39 -0.02 -0.41 16 24 H 0.07 -0.77 6.66 -2.38 -0.02 -0.79 16 25 H 0.03 0.25 6.61 -2.39 -0.02 0.24 16 26 H 0.15 -3.47 6.10 -2.39 -0.01 -3.48 16 27 H 0.02 0.24 6.68 -2.39 -0.02 0.22 16 28 H 0.08 -0.33 8.14 -2.38 -0.02 -0.35 16 29 H 0.07 -0.26 8.14 -2.38 -0.02 -0.28 16 30 H 0.17 -2.80 8.14 -2.38 -0.02 -2.82 16 31 H 0.16 -5.13 8.11 -2.38 -0.02 -5.15 16 32 H 0.08 -0.82 6.26 -2.39 -0.01 -0.84 16 33 H 0.15 -4.88 5.93 -2.39 -0.01 -4.89 16 34 H 0.16 -5.77 5.79 -2.39 -0.01 -5.78 16 35 H 0.21 -9.24 8.02 -2.39 -0.02 -9.26 16 36 H 0.23 -10.70 7.92 -2.91 -0.02 -10.72 16 37 H 0.23 -8.48 8.06 -2.91 -0.02 -8.51 16 38 H 0.18 -2.91 7.40 -2.91 -0.02 -2.93 16 39 H 0.18 -3.36 7.40 -2.91 -0.02 -3.38 16 Total: 0.00 -87.75 322.69 6.93 -80.82 By element: Atomic # 1 Polarization: -66.80 SS G_CDS: -0.85 Total: -67.65 kcal Atomic # 6 Polarization: 14.40 SS G_CDS: 3.84 Total: 18.24 kcal Atomic # 7 Polarization: 8.38 SS G_CDS: -0.18 Total: 8.20 kcal Atomic # 8 Polarization: -34.56 SS G_CDS: 0.61 Total: -33.94 kcal Atomic # 9 Polarization: -9.17 SS G_CDS: 3.50 Total: -5.67 kcal Total: -87.75 6.93 -80.82 kcal The number of atoms in the molecule is 39 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. REAL300010106966.mol2 40 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 420.198 kcal (2) G-P(sol) polarization free energy of solvation -87.749 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 332.449 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.932 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -80.817 kcal (6) G-S(sol) free energy of system = (1) + (5) 339.381 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.33 seconds