bensulfuron_CONF507_water

Title:	bensulfuron_CONF507_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427377
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_CONF507_water
S	1.488795	-1.958443	-0.575782
O	1.005904	-1.605441	-1.900552
O	1.802805	-3.341621	-0.275800
O	1.895994	0.980949	-3.701283
O	3.614141	-0.225544	-2.949600
O	1.196216	-2.077878	2.401144
O	-3.151307	0.830265	-1.054585
O	-4.950932	0.702590	3.223498
N	0.279531	-1.412333	0.428130
N	-0.825143	-1.075084	2.436120
N	-1.981511	-0.127143	0.658604
N	-2.881025	-0.187803	2.838154
C	2.906691	-0.944173	-0.155675
C	2.577763	0.513196	-0.236366
C	2.432382	1.206915	-1.445248
C	2.343806	1.187889	0.956325
C	2.069672	2.550820	-1.428418
C	2.007509	2.531946	0.967267
C	1.871355	3.215619	-0.229359
C	2.716547	0.560932	-2.756321
C	0.283740	-1.561091	1.786931
C	-1.944573	-0.437203	1.942965
C	-3.071524	0.495122	0.222031
C	-3.965165	0.427946	2.386702
C	-4.128422	0.805407	1.058730
C	2.097899	0.470729	-5.020475
C	-2.057553	0.526181	-1.918043
C	-4.824203	0.327483	4.593426
H	3.693984	-1.262561	-0.838229
H	3.204160	-1.231677	0.852276
H	2.441003	0.656496	1.894621
H	-0.506078	-0.889933	0.013099
H	1.963348	3.096412	-2.355652
H	1.848870	3.038500	1.908991
H	1.610103	4.264318	-0.234429
H	-0.823160	-1.230122	3.435551
H	-5.016490	1.308709	0.706010
H	1.351308	0.953768	-5.643074
H	3.091454	0.713484	-5.395238
H	1.949205	-0.608073	-5.053208
H	-1.888780	-0.547930	-1.990973
H	-2.342559	0.902036	-2.896423
H	-1.142018	1.027075	-1.601154
H	-4.715713	-0.750175	4.707587
H	-3.984235	0.828807	5.072105
H	-5.747471	0.645170	5.069306

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	1.793227
S1	N9	1.663849
S1	O2	1.453551
S1	O3	1.449749
O4	C26	1.428761
O4	C20	1.320104
O5	C20	1.208957
O6	C21	1.215294
O7	C27	1.426298
O7	C23	1.322284
O8	C28	1.425997
O8	C24	1.321890
N9	C21	1.366926
N9	H32	1.030696
N10	C22	1.379572
N10	C21	1.373780
N10	H36	1.011387
N11	C23	1.328886
N11	C22	1.321773
N12	C24	1.326015
N12	C22	1.319282
C13	C14	1.496205
C13	H30	1.089546
C13	H29	1.089533
C14	C15	1.401348
C14	C16	1.390129
C15	C20	1.488945
C15	C17	1.392093
C16	C18	1.385534
C16	H31	1.082693
C17	C19	1.385291
C17	H33	1.081082
C18	C19	1.384868
C18	H34	1.081021
C19	H35	1.080763
C23	C25	1.383248
C24	C25	1.390194
C25	H37	1.079995
C26	H40	1.089493
C26	H39	1.089279
C26	H38	1.085520
C27	H43	1.090650
C27	H41	1.089733
C27	H42	1.086150
C28	H44	1.089105
C28	H45	1.089039
C28	H46	1.086191

Solvation input


CPCM Dielectric	-0.05200515Eh
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	-1764.53254339	Eh
Nuclear Repulsion	3024.54545635	Eh
Electronic Energy	-4789.07799974	Eh
One Electron Energy	-8432.48852581	Eh
Two Electron Energy	3643.41052607	Eh
Potential Energy	-3522.67180164	Eh
Kinetic Energy	1758.13925825	Eh
Virial Ratio	2.00363639
Dispersion correction	-0.026956020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.97591	2.67370	-2.30221
y	11.21048	-7.56116	3.64932
z	-2.58164	3.44471	0.86307
μ [Debye]			11.18466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53254339	Eh
Final Single Point Energy	-1764.55949942
CPCM Dielectric	-0.05200515	Eh
Nuclear Repulsion	3024.54545635	Eh
Dispersion correction	-0.026956020	Eh

Report data

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