thifensulfuron_CONF5_gas

Title:	thifensulfuron_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426109
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_CONF5_gas
S	-1.603913	-1.660010	0.201989
S	-3.824583	1.949015	-0.437846
O	-2.166481	-2.536303	1.196943
O	-1.347688	-2.120060	-1.140681
O	-1.810990	2.230354	-2.376743
O	-0.851517	-0.238666	2.722193
O	-0.400597	0.626961	-1.706025
O	3.621785	-1.058198	-1.654284
N	-0.132723	-1.081871	0.732067
N	1.318397	0.036158	2.167506
N	3.516607	0.580015	1.946511
N	2.416699	-0.557883	0.206250
N	4.685471	0.016932	-0.019119
C	-2.642492	-0.222267	0.165497
C	-2.524888	0.857606	-0.674799
C	-3.777670	-0.157524	1.002660
C	-4.505182	0.971269	0.776640
C	0.026741	-0.429267	1.922845
C	-1.457221	1.190659	-1.628386
C	2.451325	0.010185	1.404608
C	4.609109	0.552408	1.189032
C	3.560674	-0.523686	-0.461223
C	5.850128	1.150512	1.758417
C	-0.854998	2.704130	-3.317822
C	2.447723	-1.647772	-2.205903
H	-4.026329	-0.909321	1.734529
H	0.640168	-1.073915	0.061086
H	-5.411492	1.272173	1.277929
H	5.613880	1.985143	2.414129
H	6.370241	0.400256	2.357528
H	6.523786	1.468621	0.967250
H	-0.616064	1.941460	-4.058837
H	-1.317423	3.555682	-3.808321
H	0.065724	3.020544	-2.827192
H	2.743750	-2.025469	-3.180439
H	1.646811	-0.918745	-2.325487
H	2.086579	-2.476734	-1.595652
H	1.423284	0.499814	3.058392

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	1.774002
S1	N9	1.667221
S1	O4	1.442241
S1	O3	1.440245
S2	C15	1.713630
S2	C17	1.701229
O5	C24	1.422678
O5	C19	1.328968
O6	C18	1.202756
O7	C19	1.200099
O8	C25	1.424887
O8	C22	1.308752
N9	C18	1.367214
N9	H27	1.023543
N10	C18	1.394580
N10	C20	1.366094
N10	H38	1.009780
N11	C21	1.329698
N11	C20	1.324081
N12	C20	1.326636
N12	C22	1.324903
N13	C22	1.323968
N13	C21	1.323705
C14	C16	1.411971
C14	C15	1.373337
C15	C19	1.469750
C16	C17	1.361812
C16	H26	1.078268
C17	H28	1.078532
C21	C23	1.490656
C23	H30	1.091941
C23	H29	1.087373
C23	H31	1.086717
C24	H34	1.090213
C24	H32	1.089889
C24	H33	1.086079
C25	H37	1.090875
C25	H36	1.089606
C25	H35	1.086281

Total SCF energy

	Value	Units
Total Energy	-1986.77579646	Eh
Nuclear Repulsion	2718.39384271	Eh
Electronic Energy	-4705.16963916	Eh
One Electron Energy	-8133.68822462	Eh
Two Electron Energy	3428.51858545	Eh
Potential Energy	-3967.41858347	Eh
Kinetic Energy	1980.64278701	Eh
Virial Ratio	2.00309647
Dispersion correction	-0.020437671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.00738	-14.89576	0.11162
y	6.07488	-4.13436	1.94053
z	-5.84667	5.19313	-0.65354
μ [Debye]			5.21237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77579646	Eh
Final Single Point Energy	-1986.79623413
Nuclear Repulsion	2718.39384271	Eh
Dispersion correction	-0.020437671	Eh

Report data

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