thifensulfuron_CONF7_gas

Title:	thifensulfuron_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426104
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_CONF7_gas
S	-1.618020	-1.680098	0.149096
S	-3.782131	1.985630	-0.352144
O	-2.195612	-2.584327	1.109951
O	-1.363696	-2.095464	-1.208545
O	-1.745339	2.328941	-2.253938
O	-0.854396	-0.339488	2.712586
O	-0.372994	0.663204	-1.662347
O	3.584098	-1.044247	-1.712764
N	-0.141338	-1.140547	0.702723
N	1.311457	-0.042678	2.151357
N	3.496634	0.546536	1.909827
N	2.396537	-0.590703	0.170079
N	4.648508	0.035158	-0.080340
C	-2.637006	-0.227809	0.162737
C	-2.496642	0.886337	-0.627809
C	-3.777617	-0.182700	0.993365
C	-4.486730	0.965654	0.812362
C	0.020562	-0.510509	1.905316
C	-1.417314	1.245216	-1.558412
C	2.435500	-0.036433	1.374721
C	4.578627	0.551584	1.136261
C	3.529105	-0.524241	-0.513224
C	5.814347	1.168622	1.697243
C	-0.776638	2.826331	-3.169624
C	2.415531	-1.656814	-2.251085
H	-4.043175	-0.961880	1.689606
H	0.631799	-1.116685	0.031733
H	-5.392434	1.257398	1.320069
H	5.570453	2.019618	2.329125
H	6.331686	0.437338	2.321648
H	6.491763	1.468931	0.902587
H	0.149351	3.098639	-2.662944
H	-0.552343	2.095147	-3.946032
H	-1.218977	3.710397	-3.619204
H	2.078521	-2.493110	-1.637627
H	2.707496	-2.027468	-3.229260
H	1.599278	-0.943650	-2.359952
H	1.418403	0.407725	3.048707

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	1.774165
S1	N9	1.666796
S1	O4	1.442359
S1	O3	1.440307
S2	C15	1.713744
S2	C17	1.700848
O5	C24	1.422765
O5	C19	1.328840
O6	C18	1.202699
O7	C19	1.200060
O8	C25	1.424983
O8	C22	1.308559
N9	C18	1.367256
N9	H27	1.023981
N10	C18	1.394924
N10	C20	1.366263
N10	H38	1.009721
N11	C21	1.330090
N11	C20	1.323706
N12	C20	1.326611
N12	C22	1.324398
N13	C22	1.324152
N13	C21	1.323517
C14	C16	1.411726
C14	C15	1.373312
C15	C19	1.469614
C16	C17	1.361734
C16	H26	1.078144
C17	H28	1.078509
C21	C23	1.490785
C23	H30	1.091924
C23	H29	1.087637
C23	H31	1.086534
C24	H32	1.090106
C24	H33	1.089838
C24	H34	1.085983
C25	H35	1.090549
C25	H37	1.089369
C25	H36	1.086027

Total SCF energy

	Value	Units
Total Energy	-1986.77570737	Eh
Nuclear Repulsion	2723.40976975	Eh
Electronic Energy	-4710.18547712	Eh
One Electron Energy	-8143.70819097	Eh
Two Electron Energy	3433.52271385	Eh
Potential Energy	-3967.42542305	Eh
Kinetic Energy	1980.64971568	Eh
Virial Ratio	2.00309292
Dispersion correction	-0.020563569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.03382	-14.89323	0.14060
y	6.30113	-4.33305	1.96809
z	-5.68319	5.10578	-0.57741
μ [Debye]			5.22557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77570737	Eh
Final Single Point Energy	-1986.79627094
Nuclear Repulsion	2723.40976975	Eh
Dispersion correction	-0.020563569	Eh

Report data

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