bensulfuron_CONF508_gas

Title:	bensulfuron_CONF508_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427486
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_CONF508_gas
S	1.605831	-2.051172	-0.629586
O	1.106482	-1.662988	-1.936372
O	2.033874	-3.398391	-0.360961
O	1.733899	0.922561	-3.636967
O	3.604192	-0.034629	-2.880182
O	1.248976	-2.183439	2.391226
O	-2.874611	0.983889	-1.103884
O	-4.737057	0.916896	3.151409
N	0.339281	-1.614331	0.376549
N	-0.785249	-1.205932	2.362945
N	-1.836506	-0.135135	0.590158
N	-2.758950	-0.148760	2.761307
C	2.921326	-0.918625	-0.139382
C	2.441558	0.498325	-0.178414
C	2.223417	1.195461	-1.372751
C	2.107491	1.112217	1.024267
C	1.679416	2.475782	-1.333355
C	1.581873	2.393356	1.058264
C	1.364894	3.077591	-0.125922
C	2.608486	0.608582	-2.688928
C	0.350900	-1.711265	1.739762
C	-1.836635	-0.468680	1.870088
C	-2.851331	0.605741	0.158769
C	-3.775760	0.572662	2.312991
C	-3.885531	0.998110	0.993550
C	1.973560	0.366803	-4.924769
C	-1.777300	0.640058	-1.943286
C	-4.645717	0.487711	4.500479
H	3.742656	-1.121358	-0.825821
H	3.220286	-1.220870	0.864039
H	2.264006	0.573168	1.950585
H	-0.413599	-1.061268	-0.046164
H	1.507073	3.014043	-2.255269
H	1.339914	2.851640	2.007815
H	0.953770	4.077991	-0.113179
H	-0.809734	-1.363668	3.359029
H	-4.715183	1.593931	0.645852
H	1.954318	-0.722087	-4.886976
H	1.166857	0.724338	-5.558846
H	2.930415	0.690985	-5.334142
H	-1.679483	-0.438768	-2.069447
H	-1.995480	1.090418	-2.907465
H	-0.835312	1.039916	-1.566333
H	-3.759588	0.888194	4.993752
H	-5.537114	0.870358	4.990316
H	-4.625684	-0.599498	4.579538

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	1.803743
S1	N9	1.675496
S1	O2	1.451801
S1	O3	1.438881
O4	C26	1.422933
O4	C20	1.327503
O5	C20	1.200720
O6	C21	1.205775
O7	C27	1.423695
O7	C23	1.318268
O8	C28	1.418638
O8	C24	1.321186
N9	C21	1.366704
N9	H32	1.025375
N10	C21	1.390882
N10	C22	1.375449
N10	H36	1.008793
N11	C23	1.328482
N11	C22	1.322676
N12	C24	1.324892
N12	C22	1.321849
C13	C14	1.496479
C13	H30	1.089763
C13	H29	1.089441
C14	C15	1.400009
C14	C16	1.391009
C15	C20	1.491652
C15	C17	1.391658
C16	C18	1.385189
C16	H31	1.083114
C17	C19	1.385277
C17	H33	1.081366
C18	C19	1.384758
C18	H34	1.081765
C19	H35	1.081659
C23	C25	1.385779
C24	C25	1.390676
C25	H37	1.078990
C26	H40	1.090070
C26	H38	1.089716
C26	H39	1.086579
C27	H41	1.090573
C27	H43	1.090560
C27	H42	1.086309
C28	H44	1.090380
C28	H46	1.090264
C28	H45	1.086714

Total SCF energy

	Value	Units
Total Energy	-1764.50695089	Eh
Nuclear Repulsion	3066.20041251	Eh
Electronic Energy	-4830.70736340	Eh
One Electron Energy	-8514.89193335	Eh
Two Electron Energy	3684.18456995	Eh
Potential Energy	-3522.70223865	Eh
Kinetic Energy	1758.19528776	Eh
Virial Ratio	2.00358985
Dispersion correction	-0.028932085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63491	3.98077	-1.65414
y	11.27590	-8.98120	2.29469
z	-2.23181	2.75010	0.51830
μ [Debye]			7.30978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50695089	Eh
Final Single Point Energy	-1764.53588297
Nuclear Repulsion	3066.20041251	Eh
Dispersion correction	-0.028932085	Eh

Report data

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