cinosulfuron_CONF37_gas

Title:	cinosulfuron_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426850
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF37_gas
S	-2.176802	-1.496674	-0.222444
O	-0.992982	0.970499	0.814266
O	-1.887463	-1.853683	1.150529
O	-2.987136	-2.354252	-1.048402
O	-0.230010	1.266966	3.684043
O	-1.299894	-0.573971	-2.954148
O	3.033783	-1.132630	1.597765
O	5.271605	0.396857	-1.983029
N	-0.656199	-1.323817	-0.898941
N	0.889675	-0.470907	-2.415108
N	3.106812	-0.033453	-2.208840
N	1.900636	-0.836785	-0.351163
N	4.195056	-0.376016	-0.139721
C	-2.865050	0.134490	-0.293424
C	-2.203617	1.218707	0.298510
C	-4.090222	0.299965	-0.916295
C	-2.820694	2.465473	0.275442
C	-0.201231	2.005807	1.363503
C	-4.695006	1.545763	-0.936911
C	-4.056577	2.616713	-0.336530
C	-0.520985	2.319481	2.814731
C	-0.444858	-0.783220	-2.136800
C	2.000980	-0.451887	-1.623748
C	-1.301142	0.394040	3.961902
C	3.029687	-0.777919	0.338393
C	4.167462	-0.020091	-1.412085
C	1.816961	-1.566265	2.200122
C	6.458268	0.446454	-1.202485
H	-4.562995	-0.548055	-1.390833
H	-2.353240	3.329530	0.725874
H	0.129491	-1.325238	-0.243331
H	-0.261556	2.916776	0.757173
H	0.824897	1.642021	1.293007
H	-5.651574	1.675754	-1.422334
H	-4.518954	3.594900	-0.343571
H	0.111880	3.167194	3.099664
H	-1.562743	2.654178	2.920508
H	1.040562	-0.135198	-3.355597
H	-2.197367	0.943062	4.275828
H	-1.566598	-0.247364	3.119373
H	-0.990796	-0.240031	4.791761
H	2.079964	-1.839406	3.217615
H	1.398651	-2.433577	1.689338
H	1.072532	-0.771341	2.226863
H	7.230958	0.813456	-1.872134
H	6.734452	-0.538460	-0.826851
H	6.354176	1.123622	-0.354973

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	C14	1.771841
S1	N9	1.673249
S1	O3	1.447835
S1	O4	1.440239
O2	C18	1.414353
O2	C15	1.339122
O5	C24	1.409443
O5	C21	1.395764
O6	C22	1.201220
O7	C27	1.425317
O7	C25	1.308379
O8	C28	1.421224
O8	C26	1.311089
N9	C22	1.367189
N9	H31	1.023296
N10	C22	1.398561
N10	C23	1.364409
N10	H38	1.009944
N11	C26	1.326641
N11	C23	1.319198
N12	C23	1.333300
N12	C25	1.324277
N13	C25	1.322197
N13	C26	1.321497
C14	C15	1.401216
C14	C16	1.384340
C15	C17	1.391309
C16	C19	1.384991
C16	H29	1.080666
C17	C20	1.387368
C17	H30	1.080739
C18	C21	1.518781
C18	H32	1.095965
C18	H33	1.090985
C19	C20	1.383829
C19	H34	1.080535
C20	H35	1.081985
C21	H37	1.099305
C21	H36	1.095592
C24	H39	1.096902
C24	H40	1.091660
C24	H41	1.089508
C27	H43	1.090006
C27	H44	1.089401
C27	H42	1.085849
C28	H47	1.089802
C28	H46	1.089694
C28	H45	1.086356

Total SCF energy

	Value	Units
Total Energy	-1781.71844600	Eh
Nuclear Repulsion	3108.54236784	Eh
Electronic Energy	-4890.26081384	Eh
One Electron Energy	-8622.82029586	Eh
Two Electron Energy	3732.55948202	Eh
Potential Energy	-3557.07362236	Eh
Kinetic Energy	1775.35517636	Eh
Virial Ratio	2.00358422
Dispersion correction	-0.028168939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.73800	-1.73392	1.00408
y	13.38001	-11.34948	2.03053
z	18.20740	-17.28359	0.92380
μ [Debye]			6.21813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.718446	Eh
Final Single Point Energy	-1781.74661493
Nuclear Repulsion	3108.54236784	Eh
Dispersion correction	-0.028168939	Eh

Report data

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