thifensulfuron_CONF31_water

Title:	thifensulfuron_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426043
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_CONF31_water
S	-1.705849	-1.737154	-0.174747
S	-3.580005	2.078844	0.278012
O	-2.311432	-2.810792	0.583776
O	-1.541746	-1.883631	-1.605310
O	-1.389473	2.780167	-1.324304
O	-0.819240	-1.058729	2.543881
O	-0.294159	0.827473	-1.383400
O	3.395920	-0.802735	-2.123994
N	-0.174287	-1.457382	0.403528
N	1.299653	-0.547537	1.957931
N	3.398334	0.292164	1.677656
N	2.301312	-0.733706	-0.130007
N	4.453886	0.161817	-0.421723
C	-2.628803	-0.275721	0.194448
C	-2.368957	0.996547	-0.259447
C	-3.805195	-0.365098	0.971466
C	-4.420339	0.845254	1.089053
C	0.037258	-1.030053	1.686996
C	-1.237611	1.497898	-1.050895
C	2.367217	-0.326446	1.128595
C	4.422462	0.512694	0.856649
C	3.367894	-0.456024	-0.860067
C	5.620961	1.179183	1.425104
C	-0.336153	3.432288	-2.041690
C	2.255673	-1.450248	-2.694175
H	-4.182401	-1.270972	1.418499
H	0.570518	-1.283433	-0.284059
H	-5.331587	1.063647	1.624211
H	6.246764	0.430633	1.916393
H	6.215910	1.654917	0.650248
H	5.342139	1.913301	2.177706
H	-0.170496	2.965460	-3.011421
H	-0.665865	4.456444	-2.184183
H	0.589614	3.424948	-1.467496
H	2.048943	-2.400314	-2.202698
H	2.515145	-1.635318	-3.732182
H	1.376343	-0.809118	-2.654793
H	1.425317	-0.233628	2.912124

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	1.767466
S1	N9	1.660830
S1	O4	1.447375
S1	O3	1.447338
S2	C15	1.710809
S2	C17	1.698733
O5	C24	1.431568
O5	C19	1.319859
O6	C18	1.211884
O7	C19	1.204214
O8	C25	1.429875
O8	C22	1.310918
N9	C18	1.369179
N9	H27	1.028479
N10	C18	1.378357
N10	C20	1.369807
N10	H38	1.012331
N11	C21	1.330986
N11	C20	1.321873
N12	C20	1.324494
N12	C22	1.322003
N13	C21	1.326023
N13	C22	1.324104
C14	C16	1.412672
C14	C15	1.375575
C15	C19	1.468907
C16	C17	1.362784
C16	H26	1.078300
C17	H28	1.079103
C21	C23	1.484503
C23	H29	1.092393
C23	H31	1.087695
C23	H30	1.086595
C24	H34	1.089402
C24	H32	1.088921
C24	H33	1.085316
C25	H35	1.089455
C25	H37	1.088954
C25	H36	1.085834

Solvation input


CPCM Dielectric	-0.04830575Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1986.80252015	Eh
Nuclear Repulsion	2749.99306380	Eh
Electronic Energy	-4736.79558394	Eh
One Electron Energy	-8197.42358776	Eh
Two Electron Energy	3460.62800381	Eh
Potential Energy	-3967.39654996	Eh
Kinetic Energy	1980.59402982	Eh
Virial Ratio	2.00313466
Dispersion correction	-0.021142964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.27139	-14.73377	0.53762
y	7.86012	-4.73035	3.12976
z	-4.56159	4.62056	0.05897
μ [Debye]			8.07313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80252015	Eh
Final Single Point Energy	-1986.82366311
CPCM Dielectric	-0.04830575	Eh
Nuclear Repulsion	2749.9930638	Eh
Dispersion correction	-0.021142964	Eh

Report data

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