Wall clock time and date at job start Fri Jan 17 2020 00:19:51 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 * 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 O 2 2 C 1.21922 * 1 3 3 O 1.21918 * 119.99986 * 2 1 4 4 C 1.50696 * 119.99853 * 180.02562 * 2 1 3 5 5 C 1.53000 * 109.47495 * 89.99603 * 4 2 1 6 6 C 1.53001 * 109.47313 * 174.99529 * 5 4 2 7 7 C 1.53418 * 109.95771 * 293.89488 * 6 5 4 8 8 C 1.50067 * 110.28303 * 191.03201 * 7 6 5 9 9 C 1.29447 * 124.07450 * 17.04952 * 8 7 6 10 10 C 1.50065 * 124.07677 * 359.54640 * 9 8 7 11 11 C 1.53028 * 110.14665 * 17.13776 * 10 9 8 12 12 N 1.46900 * 109.47203 * 329.99418 * 4 2 1 13 13 H 1.00904 * 109.47033 * 55.00787 * 12 4 2 14 14 H 1.00905 * 109.46931 * 174.99814 * 12 4 2 15 15 C 1.46896 * 109.47211 * 295.00016 * 12 4 2 16 16 C 1.50699 * 109.46847 * 179.97438 * 15 12 4 17 17 C 1.38352 * 119.94319 * 269.72550 * 16 15 12 18 18 C 1.38393 * 120.24438 * 179.76991 * 17 16 15 19 19 C 1.37953 * 120.12199 * 0.50960 * 18 17 16 20 20 C 1.39406 * 119.87856 * 359.74971 * 19 18 17 21 Xx 1.56992 * 120.12423 * 179.97438 * 20 19 18 22 21 O 1.42003 * 120.00545 * 180.02562 * 21 20 19 23 22 O 1.42008 * 120.00167 * 0.02562 * 21 20 19 24 23 C 1.38001 * 119.93601 * 90.01031 * 16 15 12 25 24 H 1.09007 * 109.46904 * 209.99719 * 4 2 1 26 25 H 1.09002 * 109.46797 * 54.99804 * 5 4 2 27 26 H 1.08997 * 109.46930 * 294.99898 * 5 4 2 28 27 H 1.09002 * 109.81046 * 54.47870 * 6 5 4 29 28 H 1.09003 * 109.34068 * 70.74849 * 7 6 5 30 29 H 1.09001 * 109.12416 * 311.18043 * 7 6 5 31 30 H 1.07996 * 117.96348 * 197.06467 * 8 7 6 32 31 H 1.07996 * 117.96195 * 179.57731 * 9 8 7 33 32 H 1.09002 * 109.36102 * 256.92889 * 10 9 8 34 33 H 1.09004 * 109.35990 * 137.34172 * 10 9 8 35 34 H 1.09002 * 109.64314 * 70.24738 * 11 10 9 36 35 H 1.09002 * 109.64302 * 190.66569 * 11 10 9 37 36 H 1.08997 * 109.47752 * 300.00111 * 15 12 4 38 37 H 1.09002 * 109.46708 * 60.00395 * 15 12 4 39 38 H 1.07997 * 119.87358 * 359.97438 * 17 16 15 40 39 H 1.08002 * 119.93864 * 180.23631 * 18 17 16 41 40 H 1.07998 * 120.06209 * 179.76572 * 19 18 17 42 41 H 0.96696 * 114.00358 * 180.02562 * 22 21 20 43 42 H 0.96698 * 114.00169 * 179.97438 * 23 21 20 44 43 H 1.07999 * 120.06177 * 359.94438 * 24 16 15 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 2.2276 -1.7463 -1.4432 6 6 3.0990 -3.0039 -1.4456 7 6 4.4948 -2.6748 -0.9006 8 6 5.4324 -3.8207 -1.1457 9 6 5.2070 -4.7740 -1.9919 10 6 3.9722 -4.8718 -2.8391 11 6 3.2538 -3.5213 -2.8813 12 7 1.1788 -2.3291 0.6916 13 1 0.2660 -2.3915 0.2662 14 1 1.6448 -3.2213 0.6199 15 6 1.0356 -1.9638 2.1071 16 6 0.2206 -3.0140 2.8170 17 6 -1.1552 -2.8882 2.8897 18 6 -1.9101 -3.8514 3.5359 19 6 -1.2927 -4.9377 4.1205 20 6 0.0938 -5.0669 4.0549 21 8 2.2150 -6.4294 4.6509 22 8 0.0309 -7.2878 5.3871 23 6 0.8487 -4.0966 3.3983 24 1 2.9252 -1.1749 0.5133 25 1 2.7393 -0.9487 -1.9820 26 1 1.2768 -1.9620 -1.9306 27 1 2.6383 -3.7737 -0.8265 28 1 4.4286 -2.4849 0.1707 29 1 4.8734 -1.7845 -1.4027 30 1 6.3522 -3.8521 -0.5807 31 1 5.9538 -5.5474 -2.0942 32 1 3.3041 -5.6235 -2.4187 33 1 4.2509 -5.1646 -3.8514 34 1 3.8406 -2.8121 -3.4651 35 1 2.2701 -3.6436 -3.3348 36 1 2.0216 -1.8964 2.5667 37 1 0.5321 -1.0001 2.1844 38 1 -1.6421 -2.0367 2.4377 39 1 -2.9842 -3.7501 3.5865 40 1 -1.8824 -5.6869 4.6278 41 1 2.5593 -7.2205 5.0874 42 1 0.5547 -8.0084 5.7631 43 1 1.9231 -4.1920 3.3442 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 No. of singly occupied orbitals= 1 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) 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018493438.mol2 44 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 00:19:51 Heat of formation + Delta-G solvation = 86.477778 kcal Electronic energy + Delta-G solvation = -25736.678424 eV Core-core repulsion = 21906.347312 eV Total energy + Delta-G solvation = -3830.331112 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.173 amu Computer time = 1.19 seconds Orbital eigenvalues (eV) -42.97891 -41.17152 -39.71278 -38.52337 -35.22717 -34.61862 -33.53168 -33.26251 -32.69129 -32.62497 -32.05654 -30.16169 -27.94268 -26.17421 -24.55422 -24.24338 -23.31742 -22.31548 -21.27032 -19.83355 -19.39382 -18.91291 -18.09351 -17.86403 -17.44506 -17.21983 -16.41815 -16.14216 -15.85864 -15.77272 -15.49854 -15.33587 -15.13407 -15.05083 -14.90432 -14.88993 -14.36659 -14.32030 -14.14453 -14.12774 -13.69814 -13.50714 -13.32548 -13.18841 -12.80050 -12.11080 -11.70525 -11.45990 -11.42655 -11.35578 -11.30347 -11.21596 -10.16731 -10.11583 -9.96681 -9.79445 -9.54111 -6.45204 -3.31683 -1.26636 -1.02890 0.42555 1.13563 1.38048 1.83637 2.26776 2.38915 2.53053 2.70652 2.78744 2.85935 2.94040 3.07927 3.19300 3.27119 3.31260 3.43833 3.44495 3.59401 3.71613 3.74850 3.80464 3.90559 3.97485 4.04724 4.10698 4.11362 4.13897 4.19370 4.26967 4.27757 4.40456 4.43611 4.44283 4.63119 4.66639 4.74130 4.79215 4.96855 5.03938 5.48098 5.79026 6.30563 6.49225 8.20536 8.45391 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.492 3.508 3 O -0.633 6.633 4 C -0.054 4.054 5 C -0.121 4.121 6 C -0.098 4.098 7 C -0.092 4.092 8 C -0.160 4.160 9 C -0.154 4.154 10 C -0.094 4.094 11 C -0.115 4.115 12 N -0.486 5.486 13 H 0.429 0.571 14 H 0.408 0.592 15 C 0.049 3.951 16 C -0.109 4.109 17 C -0.078 4.078 18 C -0.070 4.070 19 C -0.085 4.085 20 C 0.306 3.694 21 O -0.659 6.659 22 O -0.646 6.646 23 C -0.093 4.093 24 H 0.134 0.866 25 H 0.110 0.890 26 H 0.087 0.913 27 H 0.062 0.938 28 H 0.069 0.931 29 H 0.085 0.915 30 H 0.106 0.894 31 H 0.104 0.896 32 H 0.073 0.927 33 H 0.076 0.924 34 H 0.073 0.927 35 H 0.071 0.929 36 H 0.139 0.861 37 H 0.160 0.840 38 H 0.171 0.829 39 H 0.176 0.824 40 H 0.178 0.822 41 H 0.341 0.659 42 H 0.342 0.658 43 H 0.176 0.824 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.996 -7.420 0.122 7.685 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 -0.584 6.584 2 C 0.322 3.678 3 O -0.543 6.543 4 C -0.159 4.159 5 C -0.159 4.159 6 C -0.117 4.117 7 C -0.129 4.129 8 C -0.178 4.178 9 C -0.172 4.172 10 C -0.131 4.131 11 C -0.153 4.153 12 N 0.020 4.980 13 H 0.264 0.736 14 H 0.240 0.760 15 C -0.074 4.074 16 C -0.110 4.110 17 C -0.096 4.096 18 C -0.088 4.088 19 C -0.103 4.103 20 C 0.293 3.707 21 O -0.488 6.488 22 O -0.475 6.475 23 C -0.111 4.111 24 H 0.152 0.848 25 H 0.128 0.872 26 H 0.106 0.894 27 H 0.080 0.920 28 H 0.087 0.913 29 H 0.104 0.896 30 H 0.124 0.876 31 H 0.122 0.878 32 H 0.092 0.908 33 H 0.095 0.905 34 H 0.092 0.908 35 H 0.089 0.911 36 H 0.157 0.843 37 H 0.177 0.823 38 H 0.188 0.812 39 H 0.194 0.806 40 H 0.195 0.805 41 H 0.177 0.823 42 H 0.178 0.822 43 H 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges -2.699 -5.563 -0.378 6.195 hybrid contribution 1.353 -2.604 0.922 3.076 sum -1.347 -8.167 0.543 8.295 Atomic orbital electron populations 1.90844 1.16143 1.88777 1.62683 1.17933 0.86549 0.84783 0.78579 1.90919 1.73306 1.30703 1.59339 1.25610 0.99921 0.94030 0.96326 1.21966 1.01931 0.99202 0.92792 1.21498 0.95846 0.95921 0.98432 1.20680 0.93199 0.98091 1.00894 1.22014 1.00012 0.96087 0.99695 1.22112 0.98606 0.99068 0.97386 1.20482 0.95231 0.97353 1.00026 1.21641 1.01251 0.97176 0.95206 1.44235 1.20715 1.17942 1.15085 0.73637 0.76026 1.22476 1.05877 1.00754 0.78260 1.19497 0.94096 0.93952 1.03447 1.21923 0.92408 0.99661 0.95650 1.21459 1.01874 0.89933 0.95498 1.21974 0.90702 0.99108 0.98468 1.28551 0.82931 0.66716 0.92457 1.93428 1.31119 1.44167 1.80060 1.93455 1.28980 1.44743 1.80359 1.21489 1.04616 0.89338 0.95677 0.84846 0.87152 0.89434 0.91981 0.91284 0.89622 0.87634 0.87775 0.90839 0.90527 0.90820 0.91059 0.84251 0.82253 0.81154 0.80642 0.80479 0.82328 0.82232 0.80697 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 -0.67 -5.09 16.46 -20.23 -0.33 -5.42 16 2 C 0.49 2.61 6.11 36.00 0.22 2.83 16 3 O -0.63 -7.64 18.00 -20.22 -0.36 -8.00 16 4 C -0.05 0.23 2.25 -68.87 -0.15 0.08 16 5 C -0.12 0.54 4.34 -26.73 -0.12 0.43 16 6 C -0.10 0.59 2.11 -90.20 -0.19 0.40 16 7 C -0.09 0.41 4.97 -27.97 -0.14 0.27 16 8 C -0.16 0.46 9.81 -35.90 -0.35 0.11 16 9 C -0.15 0.39 9.80 -35.90 -0.35 0.04 16 10 C -0.09 0.34 6.12 -28.18 -0.17 0.17 16 11 C -0.12 0.50 5.29 -26.51 -0.14 0.36 16 12 N -0.49 4.99 1.50 -109.22 -0.16 4.83 16 13 H 0.43 -4.65 7.98 -39.29 -0.31 -4.97 16 14 H 0.41 -5.55 6.69 -39.29 -0.26 -5.81 16 15 C 0.05 -0.48 5.21 -4.98 -0.03 -0.51 16 16 C -0.11 1.06 5.35 -104.67 -0.56 0.50 16 17 C -0.08 0.75 9.70 -39.48 -0.38 0.37 16 18 C -0.07 0.63 10.03 -39.63 -0.40 0.23 16 19 C -0.08 0.51 9.75 -39.25 -0.38 0.13 16 20 C 0.31 -1.09 9.80 -38.72 -0.38 -1.47 16 21 O -0.66 -2.80 17.25 -57.73 -1.00 -3.79 16 22 O -0.65 -3.08 17.25 -57.73 -1.00 -4.07 16 23 C -0.09 0.68 9.40 -39.24 -0.37 0.31 16 24 H 0.13 -0.71 6.62 -51.93 -0.34 -1.05 16 25 H 0.11 -0.19 8.10 -51.93 -0.42 -0.61 16 26 H 0.09 -0.43 8.14 -51.93 -0.42 -0.85 16 27 H 0.06 -0.54 6.40 -51.93 -0.33 -0.87 16 28 H 0.07 -0.42 7.07 -51.93 -0.37 -0.79 16 29 H 0.09 -0.27 8.07 -51.93 -0.42 -0.69 16 30 H 0.11 -0.29 8.06 -52.49 -0.42 -0.71 16 31 H 0.10 -0.26 8.06 -52.49 -0.42 -0.68 16 32 H 0.07 -0.32 8.14 -51.93 -0.42 -0.74 16 33 H 0.08 -0.25 8.14 -51.93 -0.42 -0.68 16 34 H 0.07 -0.22 8.12 -51.93 -0.42 -0.64 16 35 H 0.07 -0.35 8.14 -51.93 -0.42 -0.77 16 36 H 0.14 -1.61 8.05 -51.93 -0.42 -2.03 16 37 H 0.16 -1.13 6.67 -51.93 -0.35 -1.48 16 38 H 0.17 -1.78 8.06 -52.49 -0.42 -2.21 16 39 H 0.18 -1.95 8.06 -52.49 -0.42 -2.38 16 40 H 0.18 -0.96 7.77 -52.49 -0.41 -1.37 16 41 H 0.34 0.78 8.90 45.56 0.41 1.18 16 42 H 0.34 0.84 8.90 45.56 0.41 1.25 16 43 H 0.18 -1.35 7.77 -52.49 -0.41 -1.76 16 LS Contribution 352.45 15.07 5.31 5.31 Total: 0.00 -27.09 352.45 -8.47 -35.56 By element: Atomic # 1 Polarization: -21.62 SS G_CDS: -7.03 Total: -28.65 kcal Atomic # 6 Polarization: 8.14 SS G_CDS: -3.89 Total: 4.24 kcal Atomic # 7 Polarization: 4.99 SS G_CDS: -0.16 Total: 4.83 kcal Atomic # 8 Polarization: -18.60 SS G_CDS: -2.69 Total: -21.29 kcal Total LS contribution 5.31 Total: 5.31 kcal Total: -27.09 -8.47 -35.56 kcal The number of atoms in the molecule is 43 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. REAL300018493438.mol2 44 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 122.036 kcal (2) G-P(sol) polarization free energy of solvation -27.088 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 94.948 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.470 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -35.558 kcal (6) G-S(sol) free energy of system = (1) + (5) 86.478 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.19 seconds