thifensulfuron_CONF29_water

Title:	thifensulfuron_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426045
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_CONF29_water
S	-1.702598	-1.748276	0.016230
S	-3.576451	2.080227	0.340348
O	-1.430478	-2.132320	1.385169
O	-2.369989	-2.684550	-0.863414
O	-1.258492	2.521484	1.859422
O	-1.022266	-0.614930	-2.608754
O	-0.199454	0.572730	1.545057
O	3.549947	-1.149463	1.684117
N	-0.218807	-1.364113	-0.622779
N	1.139653	-0.200290	-2.112004
N	3.259544	0.593146	-1.855667
N	2.299439	-0.735638	-0.171531
N	4.475755	0.107741	0.099814
C	-2.641242	-0.252425	-0.032717
C	-2.337835	0.930108	0.601698
C	-3.871962	-0.217999	-0.724854
C	-4.483504	0.993371	-0.598436
C	-0.102064	-0.727562	-1.829228
C	-1.148270	1.296371	1.381987
C	2.270101	-0.117649	-1.342778
C	4.345819	0.676453	-1.091021
C	3.423267	-0.584178	0.507909
C	5.498595	1.444856	-1.624385
C	-0.147991	3.045733	2.596948
C	2.453441	-1.893467	2.221114
H	-4.288877	-1.039395	-1.285319
H	0.580102	-1.312568	0.022294
H	-5.429874	1.292024	-1.022248
H	5.164468	2.300392	-2.207021
H	6.156306	1.778221	-0.826277
H	6.078646	0.802724	-2.291048
H	0.736939	3.122312	1.966011
H	-0.449757	4.037484	2.918666
H	0.073649	2.431850	3.468654
H	2.192881	-2.738125	1.584395
H	1.583285	-1.257758	2.375206
H	2.796951	-2.264709	3.181627
H	1.191487	0.273789	-3.004926

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	1.766640
S1	N9	1.660587
S1	O4	1.447686
S1	O3	1.447596
S2	C15	1.710335
S2	C17	1.698622
O5	C24	1.432478
O5	C19	1.319468
O6	C18	1.211247
O7	C19	1.204367
O8	C25	1.429767
O8	C22	1.311129
N9	C18	1.369067
N9	H27	1.028120
N10	C18	1.378347
N10	C20	1.369836
N10	H38	1.012298
N11	C21	1.331021
N11	C20	1.321848
N12	C20	1.324610
N12	C22	1.321956
N13	C21	1.326049
N13	C22	1.324018
C14	C16	1.412413
C14	C15	1.375835
C15	C19	1.469035
C16	C17	1.362858
C16	H26	1.078253
C17	H28	1.079086
C21	C23	1.484524
C23	H31	1.092352
C23	H29	1.087680
C23	H30	1.086597
C24	H32	1.089517
C24	H34	1.088966
C24	H33	1.085419
C25	H35	1.089380
C25	H36	1.088596
C25	H37	1.085544

Solvation input


CPCM Dielectric	-0.04856292Eh
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	-1986.80250235	Eh
Nuclear Repulsion	2749.54135647	Eh
Electronic Energy	-4736.34385882	Eh
One Electron Energy	-8196.52730398	Eh
Two Electron Energy	3460.18344516	Eh
Potential Energy	-3967.39810333	Eh
Kinetic Energy	1980.59560098	Eh
Virial Ratio	2.00313386
Dispersion correction	-0.021113306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.66699	-15.10213	0.56486
y	7.05173	-3.94382	3.10791
z	4.59095	-4.19644	0.39451
μ [Debye]			8.09146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80250235	Eh
Final Single Point Energy	-1986.82361565
CPCM Dielectric	-0.04856292	Eh
Nuclear Repulsion	2749.54135647	Eh
Dispersion correction	-0.021113306	Eh

Report data

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