bensulfuron_CONF472_water

Title:	bensulfuron_CONF472_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427392
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_CONF472_water
S	1.301374	-2.691970	-0.546865
O	0.207439	-3.279598	-1.298407
O	2.265493	-3.553257	0.105954
O	2.563809	0.986103	-0.245148
O	0.718772	2.204826	0.001157
O	2.269810	-1.378087	2.028538
O	-3.164651	0.197897	-0.622935
O	-2.686865	3.127505	2.946069
N	0.538391	-1.729160	0.576412
N	0.359463	-0.211346	2.314725
N	-1.448125	-0.066447	0.863879
N	-1.171017	1.440320	2.656607
C	2.185540	-1.528004	-1.594629
C	1.234773	-0.595057	-2.284549
C	0.818982	0.657379	-1.798581
C	0.666842	-1.067911	-3.466582
C	-0.152969	1.373569	-2.499804
C	-0.278409	-0.337037	-4.165739
C	-0.697661	0.888976	-3.674852
C	1.341716	1.352431	-0.586638
C	1.144643	-1.131034	1.652738
C	-0.807407	0.411644	1.916157
C	-2.517153	0.608320	0.454531
C	-2.257097	2.085609	2.254814
C	-2.981869	1.725998	1.123907
C	3.185797	1.664373	0.850711
C	-2.716748	-0.978865	-1.292199
C	-1.970985	3.532121	4.111052
H	2.701924	-2.160541	-2.319792
H	2.941708	-1.056773	-0.973943
H	0.981285	-2.028811	-3.852261
H	-0.408949	-1.386772	0.343387
H	-0.477231	2.334244	-2.125382
H	-0.690779	-0.730713	-5.084670
H	-1.441416	1.469006	-4.203397
H	0.808765	0.205380	3.120055
H	-3.854968	2.272516	0.799400
H	3.369431	2.708626	0.601216
H	2.587986	1.611969	1.758814
H	4.132355	1.159400	1.011523
H	-1.692954	-0.877459	-1.650126
H	-2.800528	-1.858440	-0.653503
H	-3.374047	-1.099840	-2.148346
H	-2.507504	4.393660	4.498363
H	-1.958034	2.749160	4.868364
H	-0.948282	3.823900	3.875079

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	1.798437
S1	N9	1.664601
S1	O2	1.451487
S1	O3	1.448279
O4	C26	1.431023
O4	C20	1.320728
O5	C20	1.208362
O6	C21	1.211718
O7	C27	1.425938
O7	C23	1.322359
O8	C28	1.425968
O8	C24	1.322150
N9	C21	1.372506
N9	H32	1.033916
N10	C22	1.381506
N10	C21	1.378608
N10	H36	1.011973
N11	C23	1.328795
N11	C22	1.321507
N12	C24	1.325672
N12	C22	1.318580
C13	C14	1.500113
C13	H29	1.092070
C13	H30	1.085864
C14	C15	1.406287
C14	C16	1.394037
C15	C20	1.491695
C15	C17	1.396184
C16	C18	1.384376
C16	H31	1.082105
C17	C19	1.382844
C17	H33	1.080849
C18	C19	1.385587
C18	H34	1.081418
C19	H35	1.081187
C23	C25	1.383195
C24	C25	1.390527
C25	H37	1.079948
C26	H38	1.089235
C26	H39	1.088474
C26	H40	1.084818
C27	H42	1.090231
C27	H41	1.089288
C27	H43	1.086124
C28	H46	1.089376
C28	H45	1.089365
C28	H44	1.086330

Solvation input


CPCM Dielectric	-0.05130514Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1764.52872175	Eh
Nuclear Repulsion	3185.50569742	Eh
Electronic Energy	-4950.03441917	Eh
One Electron Energy	-8754.53826470	Eh
Two Electron Energy	3804.50384553	Eh
Potential Energy	-3522.65341756	Eh
Kinetic Energy	1758.12469580	Eh
Virial Ratio	2.00364253
Dispersion correction	-0.033531789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.65211	1.71655	-0.93556
y	11.10089	-8.40051	2.70037
z	-2.26769	1.18336	-1.08434
μ [Debye]			7.76937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52872175	Eh
Final Single Point Energy	-1764.56225354
CPCM Dielectric	-0.05130514	Eh
Nuclear Repulsion	3185.50569742	Eh
Dispersion correction	-0.033531789	Eh

Report data

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