thifensulfuron_CONF8_gas

Title:	thifensulfuron_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426103
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_CONF8_gas
S	-1.614811	-1.659699	-0.023359
S	-3.786100	2.003671	0.452316
O	-1.309743	-2.027108	1.337578
O	-2.221603	-2.597755	-0.932277
O	-1.720089	2.372478	2.324628
O	-0.955250	-0.429133	-2.664488
O	-0.329532	0.739316	1.685395
O	3.681752	-0.951669	1.585126
N	-0.162057	-1.133932	-0.649077
N	1.233461	-0.120155	-2.212398
N	3.436597	0.438234	-2.111748
N	2.406093	-0.578918	-0.258121
N	4.679305	0.013166	-0.156728
C	-2.640522	-0.212535	-0.048143
C	-2.489129	0.916071	0.719196
C	-3.799017	-0.188141	-0.854651
C	-4.510272	0.959687	-0.678360
C	-0.047271	-0.565001	-1.887424
C	-1.389817	1.297300	1.617219
C	2.394421	-0.093527	-1.492783
C	4.556555	0.464121	-1.394876
C	3.573691	-0.498604	0.362155
C	5.772601	1.023941	-2.050708
C	-0.734004	2.891491	3.209170
C	2.532753	-1.509013	2.217012
H	-4.075913	-0.981114	-1.530608
H	0.634077	-1.078615	-0.008215
H	-5.427953	1.237748	-1.172053
H	5.512301	1.848821	-2.710141
H	6.498136	1.346317	-1.309014
H	6.239615	0.251524	-2.665063
H	-1.182450	3.763812	3.675254
H	-0.467231	2.164490	3.975968
H	0.168093	3.186727	2.673133
H	2.150938	-2.372811	1.671607
H	1.734650	-0.775318	2.324857
H	2.868766	-1.827903	3.199334
H	1.302884	0.280351	-3.136701

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	1.773973
S1	N9	1.666868
S1	O3	1.442292
S1	O4	1.440235
S2	C15	1.713544
S2	C17	1.700810
O5	C24	1.422727
O5	C19	1.328727
O6	C18	1.202794
O7	C19	1.200083
O8	C25	1.424820
O8	C22	1.308665
N9	C18	1.367612
N9	H27	1.023520
N10	C18	1.394192
N10	C20	1.366156
N10	H38	1.009733
N11	C21	1.329993
N11	C20	1.323638
N12	C20	1.326699
N12	C22	1.324567
N13	C22	1.324209
N13	C21	1.323419
C14	C16	1.411793
C14	C15	1.373128
C15	C19	1.469785
C16	C17	1.361790
C16	H26	1.078144
C17	H28	1.078512
C21	C23	1.490732
C23	H31	1.091862
C23	H29	1.087674
C23	H30	1.086479
C24	H34	1.090082
C24	H33	1.089806
C24	H32	1.085948
C25	H35	1.090594
C25	H36	1.089453
C25	H37	1.086072

Total SCF energy

	Value	Units
Total Energy	-1986.77581167	Eh
Nuclear Repulsion	2718.57249415	Eh
Electronic Energy	-4705.34830582	Eh
One Electron Energy	-8134.04464575	Eh
Two Electron Energy	3428.69633993	Eh
Potential Energy	-3967.42505777	Eh
Kinetic Energy	1980.64924609	Eh
Virial Ratio	2.00309321
Dispersion correction	-0.020438496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.20040	-15.05260	0.14780
y	6.34712	-4.36921	1.97791
z	4.89939	-4.38045	0.51895
μ [Debye]			5.21117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77581167	Eh
Final Single Point Energy	-1986.79625017
Nuclear Repulsion	2718.57249415	Eh
Dispersion correction	-0.020438496	Eh

Report data

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