thifensulfuron_CONF52_gas

Title:	thifensulfuron_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426106
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13N5O6S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
thifensulfuron_CONF52_gas
S	-1.716106	-0.415626	-1.893907
S	-3.722854	1.436850	1.409163
O	-2.401546	-1.552071	-2.452979
O	-1.347854	0.712887	-2.709853
O	-1.517245	3.147452	1.121199
O	-1.191432	-2.576505	0.096432
O	-0.243211	1.919562	-0.250115
O	5.287805	-1.443161	1.689420
N	-0.290484	-0.917540	-1.183862
N	1.003510	-2.124132	0.333770
N	2.239674	-0.379270	-0.572819
N	3.147814	-1.833414	1.036213
N	4.431357	-0.040975	0.190303
C	-2.694886	0.130914	-0.517658
C	-2.448927	1.219084	0.283267
C	-3.905853	-0.526659	-0.210490
C	-4.561443	0.080565	0.817250
C	-0.249964	-1.910902	-0.245789
C	-1.278474	2.108813	0.325308
C	2.164286	-1.412417	0.247325
C	3.396595	0.285617	-0.555737
C	4.250191	-1.113293	0.957156
C	3.497987	1.471531	-1.450229
C	-0.459607	4.082043	1.295971
C	5.183130	-2.573613	2.541595
H	-4.257261	-1.405875	-0.726236
H	0.532249	-0.312481	-1.292182
H	-5.501905	-0.216125	1.254063
H	3.476640	1.151263	-2.493021
H	2.637469	2.123760	-1.303144
H	4.418889	2.017243	-1.268024
H	-0.845457	4.846612	1.963884
H	0.416842	3.614176	1.745100
H	-0.170285	4.536729	0.348778
H	4.996486	-3.487657	1.977505
H	4.389230	-2.451213	3.278599
H	6.141431	-2.647800	3.047678
H	1.014687	-2.880407	1.002134

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	1.775043
S1	N9	1.669874
S1	O4	1.440458
S1	O3	1.440103
S2	C15	1.714046
S2	C17	1.700912
O5	C24	1.422183
O5	C19	1.330122
O6	C18	1.202707
O7	C19	1.199457
O8	C25	1.419535
O8	C22	1.312123
N9	C18	1.366891
N9	H27	1.026995
N10	C18	1.397338
N10	C20	1.364336
N10	H38	1.009350
N11	C21	1.334478
N11	C20	1.321254
N12	C20	1.329252
N12	C22	1.319113
N13	C22	1.330696
N13	C21	1.316803
C14	C16	1.411806
C14	C15	1.373350
C15	C19	1.470832
C16	C17	1.361899
C16	H26	1.078194
C17	H28	1.078564
C21	C23	1.488888
C23	H29	1.091074
C23	H30	1.089738
C23	H31	1.085846
C24	H33	1.090312
C24	H34	1.089780
C24	H32	1.086073
C25	H35	1.090188
C25	H36	1.090153
C25	H37	1.086262

Total SCF energy

	Value	Units
Total Energy	-1986.77489075	Eh
Nuclear Repulsion	2693.78911113	Eh
Electronic Energy	-4680.56400188	Eh
One Electron Energy	-8084.75642594	Eh
Two Electron Energy	3404.19242406	Eh
Potential Energy	-3967.42595067	Eh
Kinetic Energy	1980.65105992	Eh
Virial Ratio	2.00309183
Dispersion correction	-0.019575705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.29277	-15.68378	0.60899
y	4.88003	-4.17691	0.70312
z	7.32654	-5.07622	2.25032
μ [Debye]			6.18926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77489075	Eh
Final Single Point Energy	-1986.79446646
Nuclear Repulsion	2693.78911113	Eh
Dispersion correction	-0.019575705	Eh

Report data

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