Wall clock time and date at job start Fri Jan 17 2020 00:35:01 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 N 1.46906 * 1 3 3 H 1.00898 * 109.46959 * 2 1 4 4 C 1.46899 * 109.46905 * 240.00187 * 2 1 3 5 5 C 1.50706 * 109.47290 * 65.00289 * 4 2 1 6 6 C 1.38366 * 119.91816 * 270.27888 * 5 4 2 7 7 C 1.38400 * 120.32202 * 179.97438 * 6 5 4 8 8 C 1.37903 * 120.15584 * 0.02562 * 7 6 5 9 9 C 1.39731 * 119.84270 * 359.97064 * 8 7 6 10 10 C 1.47539 * 120.16285 * 180.02562 * 9 8 7 11 11 O 1.22296 * 119.99667 * 0.02562 * 10 9 8 12 12 O 1.22286 * 120.00051 * 180.02562 * 10 9 8 13 13 C 1.37937 * 119.91991 * 89.99541 * 5 4 2 14 14 C 1.46898 * 109.46989 * 120.00373 * 2 1 3 15 15 C 1.50704 * 109.46950 * 294.99510 * 14 2 1 16 16 C 1.38206 * 120.00403 * 270.27393 * 15 14 2 17 17 C 1.38249 * 120.00218 * 180.02562 * 16 15 14 18 18 C 1.38216 * 120.00147 * 359.97438 * 17 16 15 19 19 C 1.38253 * 119.99684 * 359.97438 * 18 17 16 20 Xx 1.81004 * 119.99949 * 179.97438 * 19 18 17 21 20 F 7.25788 * 52.12948 * 91.23428 * 2 1 3 22 21 F 1.61005 * 89.99591 * 314.99947 * 20 19 18 23 22 F 1.60992 * 90.00258 * 134.99984 * 20 19 18 24 23 F 1.60993 * 89.99957 * 44.99685 * 20 19 18 25 24 F 1.61004 * 89.99954 * 225.00157 * 20 19 18 26 25 C 1.38211 * 120.00276 * 359.81782 * 19 18 17 27 26 H 1.08992 * 109.47459 * 179.97438 * 1 2 3 28 27 H 1.09004 * 109.47040 * 299.99723 * 1 2 3 29 28 H 1.09000 * 109.47033 * 59.99675 * 1 2 3 30 29 H 1.09000 * 109.47275 * 184.99740 * 4 2 1 31 30 H 1.08994 * 109.47490 * 305.00235 * 4 2 1 32 31 H 1.07998 * 119.83892 * 359.97221 * 6 5 4 33 32 H 1.07999 * 119.92180 * 179.97438 * 7 6 5 34 33 H 1.08002 * 120.07558 * 179.97438 * 8 7 6 35 34 H 1.07993 * 120.08361 * 0.23080 * 13 5 4 36 35 H 1.08993 * 109.47334 * 54.99719 * 14 2 1 37 36 H 1.09003 * 109.46998 * 175.00272 * 14 2 1 38 37 H 1.08004 * 120.00014 * 359.97438 * 16 15 14 39 38 H 1.08001 * 120.00156 * 179.97438 * 17 16 15 40 39 H 1.08002 * 120.00171 * 179.97438 * 18 17 16 41 40 H 1.07994 * 120.00157 * 180.02562 * 26 19 18 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 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6925 -1.1995 5 6 1.5600 0.0859 -2.4268 6 6 0.3501 -0.1737 -3.0459 7 6 -0.0246 0.5365 -4.1731 8 6 0.8072 1.5086 -4.6877 9 6 2.0306 1.7763 -4.0679 10 6 2.9257 2.8152 -4.6121 11 8 2.5974 3.4448 -5.6078 12 8 3.9959 3.0467 -4.0676 13 6 2.3996 1.0594 -2.9269 14 6 1.9587 -0.6926 1.1994 15 6 1.5601 0.0858 2.4268 16 6 2.3974 1.0654 2.9261 17 6 2.0320 1.7790 4.0524 18 6 0.8289 1.5132 4.6787 19 6 -0.0093 0.5340 4.1786 20 9 -2.9864 -0.1234 5.7280 21 9 -0.8457 0.2147 6.4295 22 9 -2.3231 0.1560 3.5691 23 9 -1.8732 1.7649 5.1161 24 9 -1.2956 -1.3943 4.8825 25 6 0.3541 -0.1765 3.0502 26 1 -0.3634 -1.0276 -0.0005 27 1 -0.3633 0.5138 0.8900 28 1 -0.3633 0.5139 -0.8900 29 1 3.0450 -0.7707 -1.1559 30 1 1.5241 -1.6909 -1.2455 31 1 -0.3051 -0.9342 -2.6475 32 1 -0.9702 0.3283 -4.6514 33 1 0.5138 2.0617 -5.5677 34 1 3.3433 1.2616 -2.4423 35 1 1.5241 -1.6910 1.2453 36 1 3.0450 -0.7707 1.1557 37 1 3.3377 1.2728 2.4369 38 1 2.6865 2.5442 4.4428 39 1 0.5436 2.0704 5.5588 40 1 -0.3008 -0.9411 2.6593 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. CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018534615.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:35:01 Heat of formation + Delta-G solvation = 366.906256 kcal Electronic energy + Delta-G solvation = -32821.160351 eV Core-core repulsion = 27306.739775 eV Total energy + Delta-G solvation = -5514.420576 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 349.119 amu Computer time = 9.50 seconds Orbital eigenvalues (eV) -44.63664 -44.37502 -43.95606 -43.80435 -43.56973 -42.77744 -40.96159 -40.13919 -38.67869 -35.11281 -34.31474 -32.62104 -32.49804 -31.88589 -29.35729 -28.09296 -25.62719 -24.73143 -24.18964 -22.95161 -22.56333 -20.63837 -19.24270 -18.24590 -18.01149 -17.89363 -17.29390 -17.10773 -16.55485 -16.38001 -15.81291 -15.73722 -15.38912 -15.28600 -15.12485 -15.02841 -14.93664 -14.86994 -14.85595 -14.35665 -14.29292 -14.17258 -14.08779 -14.01012 -13.71849 -13.59515 -13.58276 -13.48679 -13.36542 -13.29118 -13.20996 -13.14543 -13.02552 -12.80119 -12.58153 -12.51096 -12.11833 -12.06264 -11.15986 -10.89385 -10.80766 -10.52492 -10.40214 -9.97576 -9.87687 -9.80373 -5.32453 -4.88296 -3.02767 -0.84727 -0.69027 -0.02360 0.25600 1.07170 1.84150 2.34185 2.48488 2.68913 2.89076 2.99250 3.22777 3.30353 3.33248 3.51561 3.54613 3.64529 3.73378 3.83042 3.98289 4.10541 4.21789 4.24962 4.26612 4.31331 4.39216 4.45575 4.46933 4.56679 4.64020 4.67662 4.72488 4.78189 4.83899 4.93336 5.03115 5.05747 5.28309 5.46338 5.71943 5.99073 7.87322 8.16180 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.075 4.075 2 N -0.379 5.379 3 H 0.435 0.565 4 C 0.065 3.935 5 C -0.139 4.139 6 C -0.067 4.067 7 C -0.137 4.137 8 C -0.091 4.091 9 C -0.186 4.186 10 C 0.486 3.514 11 O -0.744 6.744 12 O -0.724 6.724 13 C -0.054 4.054 14 C 0.049 3.951 15 C -0.073 4.073 16 C -0.049 4.049 17 C -0.047 4.047 18 C -0.110 4.110 19 C 0.334 3.666 20 F -0.076 7.076 21 F -0.262 7.262 22 F -0.205 7.205 23 F -0.124 7.124 24 F -0.207 7.207 25 C -0.096 4.096 26 H 0.157 0.843 27 H 0.113 0.887 28 H 0.111 0.889 29 H 0.170 0.830 30 H 0.184 0.816 31 H 0.191 0.809 32 H 0.143 0.857 33 H 0.083 0.917 34 H 0.139 0.861 35 H 0.182 0.818 36 H 0.203 0.797 37 H 0.225 0.775 38 H 0.209 0.791 39 H 0.168 0.832 40 H 0.200 0.800 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.940 -17.026 18.667 25.340 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 -0.217 4.217 2 N 0.044 4.956 3 H 0.272 0.728 4 C -0.055 4.055 5 C -0.140 4.140 6 C -0.085 4.085 7 C -0.154 4.154 8 C -0.110 4.110 9 C -0.188 4.188 10 C 0.326 3.674 11 O -0.663 6.663 12 O -0.643 6.643 13 C -0.073 4.073 14 C -0.071 4.071 15 C -0.074 4.074 16 C -0.066 4.066 17 C -0.064 4.064 18 C -0.128 4.128 19 C 0.330 3.670 20 F -0.076 7.076 21 F -0.260 7.260 22 F -0.203 7.203 23 F -0.123 7.123 24 F -0.206 7.206 25 C -0.114 4.114 26 H 0.175 0.825 27 H 0.131 0.869 28 H 0.130 0.870 29 H 0.187 0.813 30 H 0.201 0.799 31 H 0.208 0.792 32 H 0.161 0.839 33 H 0.102 0.898 34 H 0.157 0.843 35 H 0.199 0.801 36 H 0.220 0.780 37 H 0.242 0.758 38 H 0.225 0.775 39 H 0.185 0.815 40 H 0.217 0.783 Dipole moment (debyes) X Y Z Total from point charges 2.135 -17.011 18.499 25.222 hybrid contribution -1.739 1.252 0.157 2.148 sum 0.396 -15.759 18.655 24.424 Atomic orbital electron populations 1.24488 0.76943 1.11425 1.08880 1.45453 1.16004 1.20052 1.14099 0.72791 1.22772 1.07334 0.98132 0.77233 1.19723 0.95271 0.98471 1.00537 1.21798 0.95777 0.97749 0.93176 1.21448 0.99974 0.95584 0.98429 1.21578 0.93754 0.97202 0.98425 1.21830 0.96948 1.00506 0.99565 1.17904 0.84672 0.82391 0.82386 1.90721 1.81348 1.59105 1.35109 1.90646 1.30153 1.75455 1.68042 1.21465 0.99643 0.93124 0.93031 1.23129 1.09144 0.98631 0.76147 1.19890 0.88827 0.99577 0.99084 1.22565 1.01337 0.89654 0.93073 1.22071 0.89291 1.00618 0.94427 1.22399 0.90979 0.95649 1.03795 1.27277 0.50931 1.01343 0.87487 1.99969 1.27814 1.89691 1.90108 1.99928 1.64981 1.79020 1.82110 1.99930 1.97040 1.54445 1.68927 1.99951 1.81573 1.98222 1.32561 1.99910 1.49995 1.79112 1.91578 1.22163 0.97404 1.00880 0.90920 0.82485 0.86878 0.87011 0.81274 0.79869 0.79166 0.83890 0.89813 0.84289 0.80078 0.78016 0.75832 0.77459 0.81490 0.78343 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 162. 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 -0.08 3.23 8.11 127.69 1.04 4.26 16 2 N -0.38 18.03 0.47 -931.65 -0.44 17.59 16 3 H 0.44 -20.73 8.30 -89.70 -0.74 -21.47 16 4 C 0.06 -2.71 4.81 85.56 0.41 -2.30 16 5 C -0.14 2.93 4.72 -19.90 -0.09 2.84 16 6 C -0.07 1.21 7.82 22.34 0.17 1.38 16 7 C -0.14 0.40 10.03 22.23 0.22 0.62 16 8 C -0.09 -1.27 9.60 22.55 0.22 -1.05 16 9 C -0.19 -3.49 5.87 -20.11 -0.12 -3.61 16 10 C 0.49 19.84 8.01 70.28 0.56 20.40 16 11 O -0.74 -38.46 17.25 17.79 0.31 -38.16 16 12 O -0.72 -32.34 17.24 17.82 0.31 -32.03 16 13 C -0.05 0.10 9.25 22.55 0.21 0.31 16 14 C 0.05 -2.53 4.81 85.56 0.41 -2.12 16 15 C -0.07 3.09 4.72 -19.86 -0.09 2.99 16 16 C -0.05 2.03 9.70 22.26 0.22 2.25 16 17 C -0.05 1.57 10.05 22.27 0.22 1.79 16 18 C -0.11 2.45 8.62 22.27 0.19 2.64 16 19 C 0.33 -5.87 4.82 22.27 0.11 -5.76 16 20 F -0.08 -0.99 16.66 44.97 0.75 -0.24 16 21 F -0.26 -1.82 15.32 44.97 0.69 -1.13 16 22 F -0.20 0.10 15.30 44.97 0.69 0.78 16 23 F -0.12 -0.45 15.31 44.97 0.69 0.24 16 24 F -0.21 -0.48 15.32 44.97 0.69 0.21 16 25 C -0.10 2.95 6.41 22.27 0.14 3.09 16 26 H 0.16 -7.60 8.08 -2.39 -0.02 -7.62 16 27 H 0.11 -4.64 5.94 -2.38 -0.01 -4.65 16 28 H 0.11 -4.11 5.92 -2.39 -0.01 -4.12 16 29 H 0.17 -7.72 7.96 -2.39 -0.02 -7.74 16 30 H 0.18 -9.04 8.03 -2.39 -0.02 -9.06 16 31 H 0.19 -5.78 7.92 -2.91 -0.02 -5.80 16 32 H 0.14 -0.91 8.06 -2.91 -0.02 -0.94 16 33 H 0.08 1.89 7.65 -2.91 -0.02 1.87 16 34 H 0.14 -0.47 7.65 -2.91 -0.02 -0.50 16 35 H 0.18 -10.22 8.03 -2.39 -0.02 -10.24 16 36 H 0.20 -11.88 7.97 -2.39 -0.02 -11.89 16 37 H 0.23 -11.13 8.06 -2.91 -0.02 -11.15 16 38 H 0.21 -7.68 8.06 -2.91 -0.02 -7.70 16 39 H 0.17 -2.98 7.40 -2.91 -0.02 -3.00 16 40 H 0.20 -6.54 7.30 -2.91 -0.02 -6.56 16 Total: 0.00 -142.04 352.55 6.45 -135.59 By element: Atomic # 1 Polarization: -109.53 SS G_CDS: -1.05 Total: -110.58 kcal Atomic # 6 Polarization: 23.91 SS G_CDS: 3.82 Total: 27.73 kcal Atomic # 7 Polarization: 18.03 SS G_CDS: -0.44 Total: 17.59 kcal Atomic # 8 Polarization: -70.81 SS G_CDS: 0.61 Total: -70.19 kcal Atomic # 9 Polarization: -3.64 SS G_CDS: 3.50 Total: -0.14 kcal Total: -142.04 6.45 -135.59 kcal The number of atoms in the molecule is 40 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. REAL300018534615.mol2 41 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 502.497 kcal (2) G-P(sol) polarization free energy of solvation -142.040 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 360.456 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.450 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -135.590 kcal (6) G-S(sol) free energy of system = (1) + (5) 366.906 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.50 seconds