bensulfuron_CONF519_water

Title:	bensulfuron_CONF519_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427373
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_CONF519_water
S	1.537039	-0.920075	0.127235
O	2.342891	-1.968546	0.722344
O	1.906578	0.468126	0.354312
O	2.638842	2.734708	-1.862986
O	0.854462	1.559027	-2.495307
O	-0.361915	-3.229040	0.357261
O	-2.214245	2.563449	1.856304
O	-5.765346	-0.150244	3.116233
N	-0.023425	-1.002633	0.687850
N	-2.030820	-2.002357	1.258181
N	-2.095711	0.300067	1.564484
N	-3.898447	-1.087362	2.186278
C	1.403514	-1.215516	-1.640397
C	2.692948	-0.803808	-2.283210
C	3.016930	0.536001	-2.541268
C	3.635367	-1.789705	-2.550008
C	4.263987	0.849890	-3.074644
C	4.869951	-1.471067	-3.094795
C	5.183589	-0.147886	-3.359241
C	2.043561	1.636366	-2.294045
C	-0.766533	-2.149426	0.738003
C	-2.695115	-0.871923	1.689058
C	-2.770078	1.369318	1.974960
C	-4.555903	-0.012231	2.600514
C	-4.037773	1.275785	2.520567
C	1.815880	3.882012	-1.642029
C	-0.918037	2.667039	1.268739
C	-6.334979	-1.454194	3.213213
H	0.538680	-0.661875	-1.996879
H	1.213646	-2.280733	-1.767632
H	3.395208	-2.822908	-2.334572
H	-0.495407	-0.126225	0.961398
H	4.522322	1.878248	-3.286258
H	5.584177	-2.255464	-3.305374
H	6.143307	0.112882	-3.783780
H	-2.555638	-2.864191	1.326953
H	-4.587645	2.142229	2.857799
H	1.328692	4.208049	-2.560835
H	1.060001	3.686839	-0.880958
H	2.482833	4.663691	-1.290896
H	-0.687172	3.728671	1.259169
H	-0.164048	2.149758	1.862662
H	-0.909234	2.290643	0.244656
H	-7.316072	-1.311354	3.657641
H	-6.449821	-1.917953	2.233865
H	-5.743028	-2.106431	3.854897

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	1.797119
S1	N9	1.660167
S1	O3	1.454381
S1	O2	1.450118
O4	C26	1.429124
O4	C20	1.321562
O5	C20	1.208488
O6	C21	1.214186
O7	C27	1.426926
O7	C23	1.322489
O8	C28	1.426244
O8	C24	1.322031
N9	C21	1.367428
N9	H32	1.032321
N10	C22	1.380154
N10	C21	1.375004
N10	H36	1.011396
N11	C23	1.329120
N11	C22	1.322257
N12	C24	1.326554
N12	C22	1.319716
C13	C14	1.498450
C13	H30	1.089461
C13	H29	1.086985
C14	C15	1.402372
C14	C16	1.389722
C15	C20	1.489755
C15	C17	1.392181
C16	C18	1.386550
C16	H31	1.082404
C17	C19	1.386442
C17	H33	1.081220
C18	C19	1.385319
C18	H34	1.081546
C19	H35	1.081338
C23	C25	1.383288
C24	C25	1.390624
C25	H37	1.080190
C26	H39	1.090264
C26	H38	1.089888
C26	H40	1.085883
C27	H43	1.091099
C27	H42	1.090332
C27	H41	1.086486
C28	H46	1.089760
C28	H45	1.089671
C28	H44	1.086491

Solvation input


CPCM Dielectric	-0.05235167Eh
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	-1764.53099676	Eh
Nuclear Repulsion	2940.39928722	Eh
Electronic Energy	-4704.93028398	Eh
One Electron Energy	-8264.89309208	Eh
Two Electron Energy	3559.96280811	Eh
Potential Energy	-3522.64410516	Eh
Kinetic Energy	1758.11310840	Eh
Virial Ratio	2.00365044
Dispersion correction	-0.025004611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.84465	1.17434	-1.67031
y	8.63347	-7.13812	1.49535
z	-3.19965	2.58434	-0.61530
μ [Debye]			5.90912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53099676	Eh
Final Single Point Energy	-1764.55600137
CPCM Dielectric	-0.05235167	Eh
Nuclear Repulsion	2940.39928722	Eh
Dispersion correction	-0.025004611	Eh

Report data

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