triasulfuron_CONF60_gas

Title:	triasulfuron_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428815
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triasulfuron_CONF60_gas
Cl	0.556347	-1.943558	1.389885
S	-1.637681	1.435748	-1.286251
O	-1.948609	-1.289246	-0.274634
O	-1.552777	0.540148	-2.416978
O	-1.860488	2.846973	-1.477845
O	-0.555479	2.551978	1.301206
O	3.140800	-1.293813	-2.068175
N	-0.184209	1.197399	-0.492727
N	1.478669	1.600769	1.085334
N	3.606682	0.810051	1.252131
N	2.257571	0.155792	-0.559326
N	4.446424	-0.678137	-0.369957
C	-2.836537	0.861481	-0.116844
C	-2.873690	-0.483326	0.267907
C	-3.743422	1.774690	0.393055
C	-3.851551	-0.888762	1.170335
C	-4.717607	1.360550	1.285819
C	-4.765030	0.031143	1.664716
C	-1.786015	-2.605036	0.186301
C	0.168716	1.837727	0.660355
C	-1.062237	-2.680529	1.513222
C	2.473403	0.827744	0.564517
C	4.560210	0.042321	0.736687
C	3.274562	-0.583428	-0.973993
C	5.870803	0.002875	1.445791
C	1.893793	-1.263817	-2.751789
H	-3.676920	2.810615	0.093686
H	-3.926148	-1.917334	1.494456
H	0.489572	0.561796	-0.925762
H	-5.425127	2.073231	1.684672
H	-5.520402	-0.306677	2.361771
H	-2.742561	-3.134933	0.263285
H	-1.202322	-3.112590	-0.581107
H	1.717579	2.069164	1.947164
H	-0.935902	-3.723554	1.801306
H	-1.597547	-2.164964	2.309095
H	6.546325	0.733338	0.996035
H	5.754474	0.257812	2.495794
H	6.334363	-0.975191	1.342248
H	2.005280	-1.941449	-3.592939
H	1.076227	-1.606432	-2.116606
H	1.656463	-0.266914	-3.123991

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.782737
S2	C13	1.770466
S2	N8	1.673043
S2	O4	1.444940
S2	O5	1.441495
O3	C19	1.403639
O3	C14	1.341504
O6	C20	1.202208
O7	C26	1.422411
O7	C24	1.311401
N8	C20	1.365348
N8	H29	1.022493
N9	C20	1.397402
N9	C22	1.363200
N9	H34	1.009566
N10	C23	1.328272
N10	C22	1.325687
N11	C22	1.327074
N11	C24	1.323883
N12	C23	1.325393
N12	C24	1.321775
C13	C14	1.399257
C13	C15	1.384337
C14	C16	1.391031
C15	C17	1.384766
C15	H27	1.080363
C16	C18	1.387473
C16	H28	1.081009
C17	C18	1.383161
C17	H30	1.080547
C18	H31	1.081940
C19	C21	1.513365
C19	H32	1.096220
C19	H33	1.089598
C21	H35	1.089428
C21	H36	1.088934
C23	C25	1.490650
C25	H37	1.091873
C25	H39	1.087300
C25	H38	1.086753
C26	H41	1.090530
C26	H42	1.090264
C26	H40	1.085886

Total SCF energy

	Value	Units
Total Energy	-2051.57142735	Eh
Nuclear Repulsion	2938.35934938	Eh
Electronic Energy	-4989.93077673	Eh
One Electron Energy	-8659.66336174	Eh
Two Electron Energy	3669.73258501	Eh
Potential Energy	-4096.87298995	Eh
Kinetic Energy	2045.30156260	Eh
Virial Ratio	2.00306550
Dispersion correction	-0.025525546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05791	-0.36779	-0.42570
y	-8.79190	6.67609	-2.11580
z	3.43591	-2.14316	1.29275
μ [Debye]			6.39454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.57142735	Eh
Final Single Point Energy	-2051.59695289
Nuclear Repulsion	2938.35934938	Eh
Dispersion correction	-0.025525546	Eh

Report data

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