bensulfuron_CONF580_gas

Title:	bensulfuron_CONF580_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427461
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_CONF580_gas
S	1.223437	0.211793	0.149315
O	1.616307	-0.011384	1.526228
O	1.421466	1.496051	-0.478762
O	2.316991	0.531444	-3.188684
O	3.900314	2.082030	-2.942069
O	-0.890833	0.089828	-2.052341
O	-6.554354	0.068629	1.664062
O	-2.559650	-0.278897	4.005813
N	-0.411516	-0.187217	0.161547
N	-2.604428	-0.040640	-0.594675
N	-4.576663	0.009729	0.531129
N	-2.550760	-0.179527	1.725774
C	1.942997	-1.074339	-0.882227
C	3.432210	-0.889248	-0.921620
C	4.090651	0.065498	-1.709859
C	4.186097	-1.671683	-0.051798
C	5.473008	0.196111	-1.606058
C	5.562414	-1.551308	0.024299
C	6.210174	-0.610544	-0.758244
C	3.430472	1.014723	-2.658421
C	-1.251309	-0.023775	-0.907377
C	-3.260629	-0.072155	0.614244
C	-5.236506	-0.009940	1.679790
C	-3.225620	-0.188837	2.871196
C	-4.607637	-0.107048	2.916282
C	1.541992	1.421120	-3.984396
C	-7.211608	0.182865	0.411385
C	-1.139949	-0.343873	3.967808
H	1.460149	-1.021799	-1.853253
H	1.681597	-2.017613	-0.402445
H	3.680066	-2.389195	0.581361
H	-0.846633	-0.252120	1.088856
H	5.970310	0.949068	-2.201428
H	6.122518	-2.181406	0.702145
H	7.284417	-0.497120	-0.703440
H	-3.209976	0.043418	-1.397360
H	-5.156466	-0.114718	3.845256
H	2.092470	1.746162	-4.867001
H	0.659670	0.862689	-4.279710
H	1.238703	2.292977	-3.406470
H	-6.904521	1.080428	-0.125891
H	-7.025389	-0.683724	-0.223485
H	-8.271820	0.242678	0.641767
H	-0.787541	-1.232967	3.443340
H	-0.699580	0.538107	3.501659
H	-0.821448	-0.393990	5.005057

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	1.798883
S1	N9	1.682982
S1	O2	1.449153
S1	O3	1.443265
O4	C26	1.423132
O4	C20	1.324605
O5	C20	1.200147
O6	C21	1.205733
O7	C27	1.419237
O7	C23	1.320282
O8	C28	1.421695
O8	C24	1.318705
N9	C21	1.369147
N9	H32	1.026373
N10	C21	1.388884
N10	C22	1.375892
N10	H36	1.008988
N11	C23	1.324840
N11	C22	1.321196
N12	C24	1.329479
N12	C22	1.323232
C13	C14	1.501188
C13	H30	1.090086
C13	H29	1.085723
C14	C15	1.402286
C14	C16	1.391812
C15	C20	1.495538
C15	C17	1.392388
C16	C18	1.383665
C16	H31	1.082488
C17	C19	1.383074
C17	H33	1.081073
C18	C19	1.384559
C18	H34	1.081765
C19	H35	1.081604
C23	C25	1.390618
C24	C25	1.385169
C25	H37	1.079011
C26	H38	1.089803
C26	H40	1.089090
C26	H39	1.085149
C27	H42	1.090282
C27	H41	1.090223
C27	H43	1.086602
C28	H44	1.090755
C28	H45	1.090463
C28	H46	1.086204

Total SCF energy

	Value	Units
Total Energy	-1764.50551025	Eh
Nuclear Repulsion	2913.91392021	Eh
Electronic Energy	-4678.41943047	Eh
One Electron Energy	-8210.95160400	Eh
Two Electron Energy	3532.53217353	Eh
Potential Energy	-3522.69840786	Eh
Kinetic Energy	1758.19289761	Eh
Virial Ratio	2.00359040
Dispersion correction	-0.024879522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.45622	1.63035	-1.82588
y	-3.52866	1.92543	-1.60323
z	-0.38983	1.00151	0.61169
μ [Debye]			6.36888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50551025	Eh
Final Single Point Energy	-1764.53038977
Nuclear Repulsion	2913.91392021	Eh
Dispersion correction	-0.024879522	Eh

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