Wall clock time and date at job start Fri Jan 17 2020 00:21:12 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 1.21927 * 1 3 3 O 1.21927 * 119.99692 * 2 1 4 4 C 1.50698 * 120.00295 * 180.02562 * 2 1 3 5 5 C 1.52998 * 109.47009 * 354.12553 * 4 2 1 6 6 H 1.09006 * 109.46736 * 53.62900 * 5 4 2 7 7 C 1.52997 * 109.47420 * 293.62955 * 5 4 2 8 8 C 1.52999 * 109.47010 * 174.99778 * 7 5 4 9 9 C 1.52998 * 109.47434 * 294.99935 * 8 7 5 10 10 C 1.53000 * 109.47126 * 180.02562 * 9 8 7 11 11 C 1.52993 * 109.47454 * 59.99963 * 10 9 8 12 12 C 1.53005 * 109.47237 * 300.00098 * 11 10 9 13 13 C 1.53000 * 109.46978 * 59.99610 * 12 11 10 14 14 N 1.46905 * 109.47014 * 173.62718 * 5 4 2 15 15 H 1.00894 * 109.47257 * 54.85934 * 14 5 4 16 16 H 1.00894 * 109.46707 * 174.86124 * 14 5 4 17 17 C 1.46903 * 109.47129 * 294.85801 * 14 5 4 18 18 C 1.50695 * 109.47246 * 184.18659 * 17 14 5 19 19 C 1.37944 * 120.06452 * 260.00329 * 18 17 14 20 20 C 1.38394 * 120.12528 * 179.97438 * 19 18 17 21 21 C 1.38347 * 120.24080 * 359.97438 * 20 19 18 22 22 C 1.37992 * 120.12443 * 359.97438 * 21 20 19 23 23 C 1.39376 * 119.87439 * 359.76668 * 22 21 20 24 Xx 1.57004 * 120.11830 * 180.23096 * 23 22 21 25 24 O 1.41999 * 119.99550 * 180.27438 * 24 23 22 26 25 O 1.41995 * 120.00167 * 0.27453 * 24 23 22 27 26 H 1.09009 * 109.46881 * 234.13234 * 4 2 1 28 27 H 1.08990 * 109.47418 * 114.13317 * 4 2 1 29 28 H 1.09003 * 109.47013 * 294.99550 * 7 5 4 30 29 H 1.08996 * 109.47013 * 54.99729 * 7 5 4 31 30 H 1.08999 * 109.47380 * 55.00473 * 8 7 5 32 31 H 1.08999 * 109.46864 * 300.00256 * 9 8 7 33 32 H 1.08998 * 109.46921 * 59.99792 * 9 8 7 34 33 H 1.08999 * 109.47278 * 299.99782 * 10 9 8 35 34 H 1.08997 * 109.46743 * 180.02562 * 10 9 8 36 35 H 1.09003 * 109.47656 * 179.97438 * 11 10 9 37 36 H 1.09009 * 109.47073 * 59.99822 * 11 10 9 38 37 H 1.08999 * 109.46759 * 299.99730 * 12 11 10 39 38 H 1.08998 * 109.47175 * 180.02562 * 12 11 10 40 39 H 1.08997 * 109.46743 * 180.02562 * 13 12 11 41 40 H 1.08999 * 109.47278 * 60.00438 * 13 12 11 42 41 H 1.08999 * 109.47308 * 304.19410 * 17 14 5 43 42 H 1.09000 * 109.46757 * 64.18800 * 17 14 5 44 43 H 1.08007 * 119.94095 * 359.97438 * 19 18 17 45 44 H 1.08002 * 119.88283 * 179.97438 * 20 19 18 46 45 H 1.08004 * 119.93785 * 179.97438 * 21 20 19 47 46 H 1.08004 * 120.06677 * 180.02562 * 22 21 20 48 47 H 0.96699 * 114.00213 * 180.02562 * 25 24 23 49 48 H 0.96698 * 113.99834 * 179.97438 * 26 24 23 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0560 0.0000 4 6 1.9728 -1.3050 -0.0006 5 6 0.9852 -2.4643 0.1465 6 1 0.2150 -2.3849 -0.6208 7 6 0.3345 -2.4075 1.5301 8 6 -0.7421 -3.4898 1.6321 9 6 -1.8681 -3.1842 0.6424 10 6 -2.9449 -4.2662 0.7449 11 6 -3.5088 -4.2916 2.1670 12 6 -2.3827 -4.5972 3.1567 13 6 -1.3059 -3.5152 3.0542 14 7 1.6997 -3.7387 -0.0067 15 1 2.4663 -3.7754 0.6483 16 1 1.0663 -4.5031 0.1737 17 6 2.2200 -3.8468 -1.3762 18 6 2.8633 -5.1965 -1.5641 19 6 4.2348 -5.3248 -1.4895 20 6 4.8268 -6.5638 -1.6614 21 6 4.0478 -7.6801 -1.9081 22 6 2.6749 -7.5636 -1.9837 23 6 2.0730 -6.3191 -1.8061 24 8 -0.0991 -4.9107 -1.7099 25 8 -0.2914 -7.3259 -2.1329 26 1 2.6760 -1.3189 0.8323 27 1 2.5183 -1.4092 -0.9384 28 1 1.0924 -2.5756 2.2952 29 1 -0.1200 -1.4279 1.6779 30 1 -0.3051 -4.4603 1.3969 31 1 -2.3051 -2.2137 0.8777 32 1 -1.4663 -3.1657 -0.3706 33 1 -2.5082 -5.2369 0.5099 34 1 -3.7468 -4.0486 0.0395 35 1 -4.2763 -5.0621 2.2399 36 1 -3.9455 -3.3208 2.4020 37 1 -1.9460 -5.5679 2.9217 38 1 -2.7845 -4.6157 4.1698 39 1 -0.5036 -3.7332 3.7590 40 1 -1.7426 -2.5446 3.2892 41 1 1.4009 -3.7326 -2.0862 42 1 2.9600 -3.0648 -1.5464 43 1 4.8477 -4.4567 -1.2967 44 1 5.9010 -6.6597 -1.6026 45 1 4.5150 -8.6447 -2.0419 46 1 2.0675 -8.4357 -2.1760 47 1 -1.0637 -4.9252 -1.7755 48 1 -1.2402 -7.1420 -2.1637 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300018501515.mol2 49 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 00:21:12 Heat of formation + Delta-G solvation = 65.153507 kcal Electronic energy + Delta-G solvation = -29706.401930 eV Core-core repulsion = 25692.297031 eV Total energy + Delta-G solvation = -4014.104900 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.205 amu Computer time = 1.86 seconds Orbital eigenvalues (eV) -42.95067 -41.25664 -39.39654 -38.45318 -35.40868 -33.77597 -33.66307 -33.40479 -33.04734 -32.83676 -31.77005 -31.47544 -28.70902 -27.11963 -24.78495 -24.34874 -23.67471 -23.32954 -22.12096 -21.05397 -20.60812 -19.17507 -18.76110 -18.09539 -17.76285 -17.53204 -16.78206 -16.65325 -16.22936 -16.01099 -15.55517 -15.49097 -15.38503 -15.27055 -15.14894 -15.04611 -14.80075 -14.63127 -14.57254 -14.03555 -13.83784 -13.68630 -13.41534 -13.28985 -13.11660 -12.65507 -12.27180 -12.15992 -12.06415 -11.92990 -11.85434 -11.62988 -11.54852 -11.47157 -11.42375 -11.05128 -10.95327 -10.42792 -9.06724 -8.92721 -8.66803 -6.82364 -3.72689 -1.50262 -1.22049 0.44433 1.19369 1.69971 2.07918 2.38057 2.51053 2.56197 2.77556 2.82973 2.86779 2.99815 3.17659 3.36310 3.52669 3.55807 3.59083 3.67602 3.77577 3.83534 3.88827 3.92376 3.95707 4.04538 4.08718 4.15360 4.21568 4.25468 4.36463 4.39991 4.47547 4.55205 4.58419 4.62803 4.83220 4.89694 5.02397 5.07357 5.10183 5.13547 5.20774 5.25619 5.30317 5.36031 5.38003 5.56411 5.95391 6.22575 9.12217 9.40176 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.678 6.678 2 C 0.499 3.501 3 O -0.676 6.676 4 C -0.213 4.213 5 C 0.051 3.949 6 H 0.148 0.852 7 C -0.136 4.136 8 C -0.087 4.087 9 C -0.116 4.116 10 C -0.118 4.118 11 C -0.123 4.123 12 C -0.118 4.118 13 C -0.115 4.115 14 N -0.499 5.499 15 H 0.409 0.591 16 H 0.424 0.576 17 C 0.041 3.959 18 C -0.133 4.133 19 C -0.060 4.060 20 C -0.105 4.105 21 C -0.050 4.050 22 C -0.110 4.110 23 C 0.310 3.690 24 O -0.694 6.694 25 O -0.606 6.606 26 H 0.080 0.920 27 H 0.077 0.923 28 H 0.070 0.930 29 H 0.133 0.867 30 H 0.053 0.947 31 H 0.076 0.924 32 H 0.066 0.934 33 H 0.058 0.942 34 H 0.063 0.937 35 H 0.060 0.940 36 H 0.064 0.936 37 H 0.057 0.943 38 H 0.062 0.938 39 H 0.060 0.940 40 H 0.072 0.928 41 H 0.169 0.831 42 H 0.143 0.857 43 H 0.175 0.825 44 H 0.166 0.834 45 H 0.173 0.827 46 H 0.179 0.821 47 H 0.347 0.653 48 H 0.350 0.650 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.216 -20.840 -0.364 23.212 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 -0.593 6.593 2 C 0.331 3.669 3 O -0.590 6.590 4 C -0.253 4.253 5 C -0.049 4.049 6 H 0.165 0.835 7 C -0.173 4.173 8 C -0.105 4.105 9 C -0.153 4.153 10 C -0.156 4.156 11 C -0.161 4.161 12 C -0.155 4.155 13 C -0.153 4.153 14 N 0.008 4.992 15 H 0.239 0.761 16 H 0.261 0.739 17 C -0.081 4.081 18 C -0.134 4.134 19 C -0.078 4.078 20 C -0.122 4.122 21 C -0.068 4.068 22 C -0.127 4.127 23 C 0.297 3.703 24 O -0.527 6.527 25 O -0.435 6.435 26 H 0.098 0.902 27 H 0.096 0.904 28 H 0.089 0.911 29 H 0.151 0.849 30 H 0.071 0.929 31 H 0.094 0.906 32 H 0.085 0.915 33 H 0.077 0.923 34 H 0.081 0.919 35 H 0.079 0.921 36 H 0.083 0.917 37 H 0.076 0.924 38 H 0.081 0.919 39 H 0.079 0.921 40 H 0.090 0.910 41 H 0.186 0.814 42 H 0.161 0.839 43 H 0.192 0.808 44 H 0.183 0.817 45 H 0.190 0.810 46 H 0.197 0.803 47 H 0.186 0.814 48 H 0.187 0.813 Dipole moment (debyes) X Y Z Total from point charges 11.343 -20.367 -0.530 23.319 hybrid contribution -1.766 -0.607 -0.005 1.868 sum 9.576 -20.975 -0.534 23.064 Atomic orbital electron populations 1.90726 1.16921 1.89720 1.61949 1.17779 0.86479 0.85168 0.77462 1.90786 1.73842 1.32830 1.61507 1.23472 0.99493 0.99831 1.02505 1.23479 0.97682 0.78988 1.04751 0.83498 1.22319 0.98250 1.04979 0.91769 1.21235 0.96027 0.96221 0.97045 1.21662 0.95324 0.99867 0.98451 1.21525 0.98431 0.98754 0.96841 1.21560 0.97603 1.02000 0.94899 1.21513 0.96262 0.98286 0.99487 1.21574 0.98342 1.00268 0.95096 1.44832 1.18895 1.20659 1.14849 0.76135 0.73877 1.22567 1.05539 0.94977 0.84968 1.20282 0.91163 0.93871 1.08124 1.21597 0.88771 1.00474 0.96961 1.21876 1.02966 0.91395 0.96007 1.21652 0.87931 1.01566 0.95616 1.21899 0.93295 0.97924 0.99594 1.29053 0.46498 0.92417 1.02323 1.93120 1.24994 1.36842 1.97739 1.93434 1.24935 1.27341 1.97787 0.90175 0.90444 0.91148 0.84934 0.92919 0.90563 0.91545 0.92298 0.91852 0.92150 0.91703 0.92374 0.91875 0.92078 0.90967 0.81350 0.83950 0.80759 0.81655 0.80956 0.80344 0.81422 0.81336 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.68 -10.82 15.21 -20.23 -0.31 -11.13 16 2 C 0.50 6.75 7.62 36.00 0.27 7.02 16 3 O -0.68 -13.30 18.00 -20.23 -0.36 -13.66 16 4 C -0.21 -0.41 5.17 -27.88 -0.14 -0.55 16 5 C 0.05 -0.16 1.45 -67.71 -0.10 -0.26 16 6 H 0.15 -0.07 5.91 -51.93 -0.31 -0.38 16 7 C -0.14 0.22 4.15 -26.73 -0.11 0.11 16 8 C -0.09 0.25 2.06 -90.62 -0.19 0.06 16 9 C -0.12 0.06 4.97 -26.73 -0.13 -0.07 16 10 C -0.12 0.14 5.92 -26.73 -0.16 -0.02 16 11 C -0.12 0.08 5.92 -26.73 -0.16 -0.08 16 12 C -0.12 0.18 5.92 -26.73 -0.16 0.02 16 13 C -0.12 0.19 5.20 -26.73 -0.14 0.05 16 14 N -0.50 4.95 1.37 -107.99 -0.15 4.81 16 15 H 0.41 -5.62 8.63 -39.30 -0.34 -5.96 16 16 H 0.42 -4.23 5.10 -39.30 -0.20 -4.43 16 17 C 0.04 -0.40 4.28 -4.98 -0.02 -0.42 16 18 C -0.13 1.42 5.38 -104.30 -0.56 0.86 16 19 C -0.06 0.76 9.66 -39.63 -0.38 0.37 16 20 C -0.10 1.31 10.04 -39.48 -0.40 0.91 16 21 C -0.05 0.58 10.03 -39.63 -0.40 0.18 16 22 C -0.11 0.99 9.75 -39.25 -0.38 0.61 16 23 C 0.31 -2.42 9.71 -38.72 -0.38 -2.79 16 24 O -0.69 2.53 11.95 -57.73 -0.69 1.84 16 25 O -0.61 0.14 17.25 -57.73 -1.00 -0.86 16 26 H 0.08 0.00 8.14 -51.92 -0.42 -0.42 16 27 H 0.08 -0.04 6.21 -51.93 -0.32 -0.37 16 28 H 0.07 -0.29 8.14 -51.93 -0.42 -0.72 16 29 H 0.13 0.55 6.21 -51.93 -0.32 0.23 16 30 H 0.05 -0.29 6.41 -51.93 -0.33 -0.62 16 31 H 0.08 0.21 8.14 -51.93 -0.42 -0.22 16 32 H 0.07 -0.05 5.64 -51.93 -0.29 -0.34 16 33 H 0.06 -0.12 8.14 -51.93 -0.42 -0.55 16 34 H 0.06 -0.03 8.14 -51.93 -0.42 -0.46 16 35 H 0.06 -0.05 8.14 -51.93 -0.42 -0.47 16 36 H 0.06 0.03 8.14 -51.92 -0.42 -0.39 16 37 H 0.06 -0.12 8.14 -51.93 -0.42 -0.54 16 38 H 0.06 -0.08 8.14 -51.93 -0.42 -0.50 16 39 H 0.06 -0.16 8.14 -51.93 -0.42 -0.58 16 40 H 0.07 0.02 8.14 -51.93 -0.42 -0.40 16 41 H 0.17 -1.15 5.69 -51.93 -0.30 -1.45 16 42 H 0.14 -1.59 6.23 -51.93 -0.32 -1.92 16 43 H 0.18 -2.61 8.03 -52.48 -0.42 -3.03 16 44 H 0.17 -2.35 8.06 -52.49 -0.42 -2.77 16 45 H 0.17 -2.33 8.06 -52.48 -0.42 -2.75 16 46 H 0.18 -1.49 7.77 -52.48 -0.41 -1.89 16 47 H 0.35 -1.08 8.57 45.56 0.39 -0.69 16 48 H 0.35 -0.69 8.90 45.56 0.41 -0.28 16 LS Contribution 366.00 15.07 5.52 5.52 Total: 0.00 -30.56 366.00 -8.79 -39.35 By element: Atomic # 1 Polarization: -23.61 SS G_CDS: -8.27 Total: -31.88 kcal Atomic # 6 Polarization: 9.54 SS G_CDS: -3.53 Total: 6.01 kcal Atomic # 7 Polarization: 4.95 SS G_CDS: -0.15 Total: 4.81 kcal Atomic # 8 Polarization: -21.45 SS G_CDS: -2.36 Total: -23.80 kcal Total LS contribution 5.52 Total: 5.52 kcal Total: -30.56 -8.79 -39.35 kcal The number of atoms in the molecule is 48 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. REAL300018501515.mol2 49 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 104.503 kcal (2) G-P(sol) polarization free energy of solvation -30.563 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 73.940 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.787 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -39.350 kcal (6) G-S(sol) free energy of system = (1) + (5) 65.154 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.87 seconds