thifensulfuron_CONF19_water

Title:	thifensulfuron_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426055
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_CONF19_water
S	-1.731156	-1.777962	-0.020729
S	-3.528211	2.101888	0.048311
O	-2.346184	-2.750543	0.857115
O	-1.548968	-2.106974	-1.418037
O	-1.210984	2.642934	-1.443773
O	-0.901506	-0.737190	2.594113
O	-0.309014	0.595311	-1.540108
O	3.415202	-1.055957	-1.977385
N	-0.208799	-1.417877	0.542647
N	1.225183	-0.288288	1.989174
N	3.300312	0.576718	1.623953
N	2.274989	-0.736638	-0.033977
N	4.398972	0.191226	-0.421026
C	-2.650296	-0.279246	0.160256
C	-2.337314	0.948566	-0.374853
C	-3.850542	-0.278798	0.904742
C	-4.431462	0.953666	0.915998
C	-0.026551	-0.818313	1.759967
C	-1.175591	1.350409	-1.178921
C	2.301192	-0.149586	1.153206
C	4.331905	0.716865	0.794557
C	3.346150	-0.527027	-0.780077
C	5.496610	1.498437	1.280532
C	-0.124411	3.188532	-2.199656
C	2.332049	-1.862904	-2.445355
H	-4.266234	-1.138307	1.406121
H	0.554225	-1.347848	-0.142833
H	-5.351772	1.235342	1.404214
H	6.093703	1.877228	0.455487
H	5.179848	2.323435	1.914570
H	6.133846	0.849216	1.885375
H	0.821755	3.054063	-1.677153
H	-0.065671	2.736086	-3.188456
H	-0.335738	4.248354	-2.298178
H	1.414643	-1.282335	-2.533044
H	2.169818	-2.724653	-1.798988
H	2.629940	-2.208227	-3.430542
H	1.321755	0.163290	2.890020

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	1.767406
S1	N9	1.662716
S1	O3	1.447337
S1	O4	1.447035
S2	C15	1.710981
S2	C17	1.699164
O5	C24	1.431669
O5	C19	1.319856
O6	C18	1.211580
O7	C19	1.204817
O8	C25	1.429468
O8	C22	1.310756
N9	C18	1.369145
N9	H27	1.028101
N10	C18	1.378514
N10	C20	1.369626
N10	H38	1.012310
N11	C21	1.331061
N11	C20	1.321878
N12	C20	1.324658
N12	C22	1.322115
N13	C21	1.326060
N13	C22	1.324099
C14	C16	1.412392
C14	C15	1.375435
C15	C19	1.468878
C16	C17	1.362557
C16	H26	1.078395
C17	H28	1.079197
C21	C23	1.484441
C23	H31	1.092425
C23	H30	1.087642
C23	H29	1.086601
C24	H32	1.089184
C24	H33	1.088983
C24	H34	1.085167
C25	H36	1.089367
C25	H35	1.089212
C25	H37	1.085624

Solvation input


CPCM Dielectric	-0.04881879Eh
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	-1986.80184592	Eh
Nuclear Repulsion	2759.08412049	Eh
Electronic Energy	-4745.88596642	Eh
One Electron Energy	-8215.57113934	Eh
Two Electron Energy	3469.68517293	Eh
Potential Energy	-3967.39713686	Eh
Kinetic Energy	1980.59529094	Eh
Virial Ratio	2.00313368
Dispersion correction	-0.021378072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.65468	-14.99497	0.65971
y	7.32643	-4.22841	3.09802
z	-4.84014	4.70066	-0.13948
μ [Debye]			8.05890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80184592	Eh
Final Single Point Energy	-1986.82322399
CPCM Dielectric	-0.04881879	Eh
Nuclear Repulsion	2759.08412049	Eh
Dispersion correction	-0.021378072	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License