thifensulfuron_CONF17_gas

Title:	thifensulfuron_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426144
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_CONF17_gas
S	-1.622400	-1.688289	-0.049237
S	-3.766322	1.989746	0.448566
O	-1.307874	-2.064777	1.307084
O	-2.241499	-2.618666	-0.957731
O	-1.656739	2.377278	2.259245
O	-0.975169	-0.441022	-2.688721
O	-0.304114	0.702340	1.647966
O	3.666995	-0.987467	1.549493
N	-0.172846	-1.165043	-0.683497
N	1.213886	-0.128249	-2.238455
N	3.403405	0.479598	-2.116765
N	2.391056	-0.605248	-0.291659
N	4.646948	0.042899	-0.164732
C	-2.641745	-0.236004	-0.058231
C	-2.470233	0.896961	0.698822
C	-3.815245	-0.210658	-0.842549
C	-4.517520	0.941837	-0.659933
C	-0.064439	-0.583120	-1.916180
C	-1.354193	1.278756	1.575493
C	2.371078	-0.090409	-1.513428
C	4.517894	0.519143	-1.393674
C	3.553552	-0.507797	0.337142
C	5.709099	1.178203	-2.001058
C	-0.653326	2.898344	3.122703
C	2.530806	-1.592479	2.160087
H	-4.108933	-1.006080	-1.508403
H	0.630019	-1.122559	-0.049609
H	-5.443438	1.220686	-1.137605
H	5.653083	1.163910	-3.086267
H	5.746881	2.221351	-1.680572
H	6.625780	0.701511	-1.662445
H	-1.082014	3.788553	3.573284
H	-0.391360	2.184155	3.903061
H	0.248459	3.166068	2.571843
H	2.870334	-1.926682	3.136130
H	2.176393	-2.452450	1.590679
H	1.712059	-0.884123	2.281808
H	1.278277	0.290229	-3.155136

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	1.774338
S1	N9	1.666517
S1	O3	1.442316
S1	O4	1.440224
S2	C15	1.713667
S2	C17	1.700348
O5	C24	1.422641
O5	C19	1.328835
O6	C18	1.202681
O7	C19	1.200072
O8	C25	1.424707
O8	C22	1.308720
N9	C18	1.367441
N9	H27	1.023822
N10	C18	1.394591
N10	C20	1.366085
N10	H38	1.009740
N11	C21	1.329101
N11	C20	1.324622
N12	C20	1.325963
N12	C22	1.325249
N13	C21	1.324297
N13	C22	1.323124
C14	C16	1.411701
C14	C15	1.373374
C15	C19	1.469648
C16	C17	1.361904
C16	H26	1.078105
C17	H28	1.078541
C21	C23	1.490720
C23	H30	1.091923
C23	H31	1.087289
C23	H29	1.086748
C24	H34	1.090110
C24	H33	1.089794
C24	H32	1.085941
C25	H36	1.090589
C25	H37	1.089464
C25	H35	1.086108

Total SCF energy

	Value	Units
Total Energy	-1986.77571010	Eh
Nuclear Repulsion	2722.11719788	Eh
Electronic Energy	-4708.89290798	Eh
One Electron Energy	-8141.11847007	Eh
Two Electron Energy	3432.22556209	Eh
Potential Energy	-3967.42650435	Eh
Kinetic Energy	1980.65079426	Eh
Virial Ratio	2.00309238
Dispersion correction	-0.020512926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.20255	-15.04813	0.15441
y	6.72677	-4.70128	2.02550
z	4.97206	-4.43231	0.53975
μ [Debye]			5.34250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.7757101	Eh
Final Single Point Energy	-1986.79622302
Nuclear Repulsion	2722.11719788	Eh
Dispersion correction	-0.020512926	Eh

Report data

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