bensulfuron_CONF501_water

Title:	bensulfuron_CONF501_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427382
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_CONF501_water
S	0.475864	-2.690562	-1.212216
O	-0.759285	-3.147084	-1.824088
O	1.391443	-3.657041	-0.642551
O	0.468688	2.110010	-0.651360
O	0.053234	0.956785	-2.507241
O	1.844702	-1.610963	1.311112
O	-3.851591	0.424796	-0.375994
O	-2.654178	3.076090	3.243575
N	-0.011930	-1.622171	-0.030542
N	0.144902	-0.228573	1.817658
N	-1.870386	0.071579	0.704714
N	-1.245262	1.422130	2.535126
C	1.345120	-1.663296	-2.410107
C	2.350030	-0.780386	-1.741110
C	2.057245	0.510749	-1.269488
C	3.606540	-1.319009	-1.492349
C	3.028062	1.210379	-0.553405
C	4.569722	-0.607629	-0.796626
C	4.276183	0.658646	-0.319072
C	0.760788	1.187123	-1.553019
C	0.743178	-1.194261	1.036480
C	-1.043869	0.449169	1.665814
C	-3.007689	0.750223	0.588325
C	-2.388220	2.083192	2.412539
C	-3.336411	1.791231	1.437922
C	-0.646432	2.963240	-0.915651
C	-3.487641	-0.609415	-1.288748
C	-1.699765	3.413864	4.248109
H	0.581113	-1.129566	-2.966484
H	1.824338	-2.375982	-3.084393
H	3.834994	-2.313256	-1.853049
H	-0.946665	-1.196436	-0.128866
H	2.821844	2.206225	-0.188584
H	5.543262	-1.045809	-0.623820
H	5.017575	1.223714	0.228826
H	0.722923	0.090329	2.584051
H	-4.257776	2.346339	1.342656
H	-0.777911	3.570063	-0.024733
H	-0.439077	3.614201	-1.764959
H	-1.557492	2.402826	-1.115940
H	-3.352819	-1.565834	-0.783611
H	-4.318090	-0.693856	-1.983593
H	-2.587317	-0.351201	-1.848418
H	-0.748472	3.719091	3.813705
H	-2.130145	4.251340	4.789601
H	-1.532977	2.588179	4.938818

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	1.801617
S1	N9	1.666060
S1	O2	1.452031
S1	O3	1.448062
O4	C26	1.428756
O4	C20	1.322888
O5	C20	1.210053
O6	C21	1.209305
O7	C27	1.426594
O7	C23	1.322114
O8	C28	1.426213
O8	C24	1.321817
N9	C21	1.375438
N9	H32	1.031818
N10	C21	1.378668
N10	C22	1.376796
N10	H36	1.011516
N11	C23	1.329497
N11	C22	1.322656
N12	C24	1.326041
N12	C22	1.320195
C13	C14	1.495637
C13	H30	1.091894
C13	H29	1.085417
C14	C15	1.405411
C14	C16	1.389537
C15	C20	1.489521
C15	C17	1.394540
C16	C18	1.384851
C16	H31	1.082046
C17	C19	1.384604
C17	H33	1.080430
C18	C19	1.384802
C18	H34	1.081501
C19	H35	1.081275
C23	C25	1.383319
C24	C25	1.390750
C25	H37	1.079877
C26	H39	1.089986
C26	H40	1.088214
C26	H38	1.085935
C27	H43	1.091095
C27	H41	1.089990
C27	H42	1.086087
C28	H44	1.089417
C28	H46	1.089336
C28	H45	1.086189

Solvation input


CPCM Dielectric	-0.05236143Eh
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	-1764.52873455	Eh
Nuclear Repulsion	3150.65891680	Eh
Electronic Energy	-4915.18765135	Eh
One Electron Energy	-8684.91611252	Eh
Two Electron Energy	3769.72846117	Eh
Potential Energy	-3522.66268870	Eh
Kinetic Energy	1758.13395415	Eh
Virial Ratio	2.00363725
Dispersion correction	-0.032041349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.26925	2.01400	-0.25525
y	14.40461	-10.52206	3.88254
z	1.35930	-0.59093	0.76836
μ [Debye]			10.08094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52873455	Eh
Final Single Point Energy	-1764.5607759
CPCM Dielectric	-0.05236143	Eh
Nuclear Repulsion	3150.6589168	Eh
Dispersion correction	-0.032041349	Eh

Report data

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