bensulfuron_CONF463_octanol

Title:	bensulfuron_CONF463_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427458
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF463_octanol
S	2.272237	-1.579843	0.650104
O	2.914319	-2.822667	1.015213
O	2.765860	-0.321908	1.183376
O	2.700570	2.544003	-0.266338
O	3.833059	1.005471	-1.416237
O	0.108757	-3.659262	0.347897
O	-1.203921	2.356402	1.565584
O	-5.142250	0.523023	-0.056784
N	0.669502	-1.589206	1.119584
N	-1.542104	-2.162854	0.707551
N	-1.349407	0.107438	1.182233
N	-3.347976	-0.827731	0.349241
C	2.190456	-1.473194	-1.149439
C	1.213004	-0.419957	-1.573174
C	1.447543	0.953971	-1.423576
C	-0.031102	-0.838968	-2.034586
C	0.429368	1.861513	-1.705177
C	-1.032368	0.070914	-2.337539
C	-0.804566	1.425553	-2.161902
C	2.789067	1.474420	-1.035353
C	-0.220535	-2.549469	0.703647
C	-2.095293	-0.898368	0.758758
C	-1.905257	1.315106	1.161978
C	-3.892640	0.380416	0.344100
C	-3.206690	1.522876	0.737561
C	3.922568	3.145043	0.163138
C	0.100828	2.151198	2.099553
C	-5.870158	-0.628882	-0.470408
H	1.896598	-2.460126	-1.507012
H	3.216055	-1.294311	-1.473349
H	-0.219219	-1.897983	-2.164271
H	0.261403	-0.668779	1.343067
H	0.602876	2.922640	-1.589295
H	-1.987208	-0.283119	-2.703055
H	-1.579922	2.145186	-2.386326
H	-2.182332	-2.887127	0.409097
H	-3.660005	2.503439	0.725294
H	4.529909	3.470920	-0.681327
H	3.636079	4.010261	0.754495
H	4.500681	2.460457	0.783987
H	0.775776	1.704275	1.372181
H	0.471125	3.139549	2.359202
H	0.071999	1.535218	2.999376
H	-6.857206	-0.267595	-0.747075
H	-5.410501	-1.109844	-1.334273
H	-5.968524	-1.356779	0.334996

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.804555
S1	N9	1.670107
S1	O3	1.452736
S1	O2	1.445747
O4	C26	1.427928
O4	C20	1.320312
O5	C20	1.206194
O6	C21	1.211046
O7	C27	1.424641
O7	C23	1.318737
O8	C28	1.424015
O8	C24	1.320064
N9	C21	1.373781
N9	H32	1.031346
N10	C22	1.381146
N10	C21	1.376964
N10	H36	1.011701
N11	C23	1.329602
N11	C22	1.321863
N12	C24	1.325256
N12	C22	1.319814
C13	C14	1.498089
C13	H30	1.090307
C13	H29	1.090067
C14	C15	1.401808
C14	C16	1.391500
C15	C20	1.490393
C15	C17	1.392700
C16	C18	1.386434
C16	H31	1.083383
C17	C19	1.386092
C17	H33	1.081445
C18	C19	1.384843
C18	H34	1.081971
C19	H35	1.081395
C23	C25	1.384567
C24	C25	1.389444
C25	H37	1.080347
C26	H40	1.090104
C26	H38	1.090037
C26	H39	1.086454
C27	H43	1.090845
C27	H41	1.088285
C27	H42	1.086911
C28	H45	1.090354
C28	H46	1.090039
C28	H44	1.086893

Solvation input


CPCM Dielectric	-0.04345486Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1764.53036496	Eh
Nuclear Repulsion	3164.89382971	Eh
Electronic Energy	-4929.42419467	Eh
One Electron Energy	-8712.52283348	Eh
Two Electron Energy	3783.09863881	Eh
Potential Energy	-3522.67676109	Eh
Kinetic Energy	1758.14639613	Eh
Virial Ratio	2.00363108
Dispersion correction	-0.033364487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.37284	3.82251	-3.55033
y	11.68665	-9.08618	2.60047
z	-3.54913	2.58998	-0.95915
μ [Debye]			11.44861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53036496	Eh
Final Single Point Energy	-1764.56372945
CPCM Dielectric	-0.04345486	Eh
Nuclear Repulsion	3164.89382971	Eh
Dispersion correction	-0.033364487	Eh

Report data

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