thifensulfuron_CONF29_gas

Title:	thifensulfuron_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426131
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_CONF29_gas
S	-1.651122	-1.696862	0.013774
S	-3.711264	2.043055	0.399413
O	-1.353175	-2.049439	1.380123
O	-2.283413	-2.634436	-0.877924
O	-1.581321	2.452796	2.176432
O	-0.968354	-0.507644	-2.641168
O	-0.283563	0.707545	1.649614
O	3.633996	-1.017230	1.646268
N	-0.186487	-1.216982	-0.622519
N	1.215902	-0.191846	-2.171847
N	3.395466	0.443886	-2.023496
N	2.374644	-0.650740	-0.209308
N	4.620984	0.026345	-0.056037
C	-2.639609	-0.223902	-0.035427
C	-2.439598	0.929644	0.682736
C	-3.815412	-0.198037	-0.816410
C	-4.490713	0.975520	-0.670642
C	-0.065266	-0.644819	-1.858680
C	-1.313892	1.314142	1.545682
C	2.363954	-0.138630	-1.433115
C	4.501070	0.499171	-1.286211
C	3.527973	-0.539933	0.432420
C	5.702396	1.125954	-1.907670
C	-0.563202	2.979409	3.019202
C	2.497502	-1.633254	2.245478
H	-4.129151	-1.008423	-1.454564
H	0.610100	-1.167515	0.018716
H	-5.412029	1.259946	-1.153880
H	5.418654	1.975771	-2.524725
H	6.415339	1.432493	-1.147420
H	6.193378	0.401584	-2.560466
H	0.346423	3.196661	2.458993
H	-0.965195	3.900333	3.430928
H	-0.322890	2.291455	3.829445
H	2.151496	-2.491140	1.667641
H	1.674340	-0.929736	2.366590
H	2.833042	-1.972338	3.221328
H	1.287929	0.223452	-3.089410

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	1.774581
S1	N9	1.667426
S1	O3	1.442218
S1	O4	1.440126
S2	C15	1.713794
S2	C17	1.700644
O5	C24	1.422726
O5	C19	1.328870
O6	C18	1.202777
O7	C19	1.200142
O8	C25	1.424836
O8	C22	1.308618
N9	C18	1.367538
N9	H27	1.023807
N10	C18	1.394507
N10	C20	1.366228
N10	H38	1.009744
N11	C21	1.330040
N11	C20	1.323590
N12	C20	1.326678
N12	C22	1.324485
N13	C22	1.324362
N13	C21	1.323356
C14	C16	1.411778
C14	C15	1.373474
C15	C19	1.469601
C16	C17	1.361806
C16	H26	1.078146
C17	H28	1.078536
C21	C23	1.490722
C23	H31	1.091750
C23	H29	1.087867
C23	H30	1.086386
C24	H32	1.090161
C24	H34	1.089736
C24	H33	1.085918
C25	H35	1.090681
C25	H36	1.089588
C25	H37	1.086208

Total SCF energy

	Value	Units
Total Energy	-1986.77562482	Eh
Nuclear Repulsion	2726.28436480	Eh
Electronic Energy	-4713.05998961	Eh
One Electron Energy	-8149.44776188	Eh
Two Electron Energy	3436.38777227	Eh
Potential Energy	-3967.42410286	Eh
Kinetic Energy	1980.64847804	Eh
Virial Ratio	2.00309351
Dispersion correction	-0.020607744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.34142	-15.13626	0.20516
y	6.58912	-4.58276	2.00637
z	4.77570	-4.31057	0.46514
μ [Debye]			5.26094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77562482	Eh
Final Single Point Energy	-1986.79623256
Nuclear Repulsion	2726.2843648	Eh
Dispersion correction	-0.020607744	Eh

Report data

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