thifensulfuron_CONF9_water

Title:	thifensulfuron_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426020
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_CONF9_water
S	-1.728522	-1.800620	0.035890
S	-3.468099	2.105115	-0.106784
O	-2.406566	-2.732136	0.912335
O	-1.498512	-2.165576	-1.346283
O	-1.068604	2.594708	-1.457243
O	-0.943697	-0.659451	2.638918
O	-0.143041	0.555867	-1.403343
O	3.381546	-1.241265	-1.883980
N	-0.219676	-1.474425	0.648052
N	1.182629	-0.221413	2.018879
N	3.200928	0.727392	1.543187
N	2.258278	-0.823040	0.050541
N	4.305321	0.205092	-0.468549
C	-2.619715	-0.277503	0.134648
C	-2.260720	0.932518	-0.414088
C	-3.867581	-0.245721	0.795562
C	-4.437006	0.990844	0.731528
C	-0.058508	-0.787524	1.822223
C	-1.042716	1.313214	-1.143410
C	2.248816	-0.107280	1.164595
C	4.217205	0.843291	0.690683
C	3.297801	-0.610753	-0.737656
C	5.335708	1.738818	1.077853
C	0.076812	3.136817	-2.124577
C	2.320473	-2.115271	-2.277015
H	-4.326002	-1.086383	1.291562
H	0.562830	-1.453616	-0.019182
H	-5.385958	1.291924	1.147687
H	6.032734	1.185028	1.710991
H	5.883200	2.088699	0.206861
H	4.978001	2.588998	1.653930
H	0.961547	3.073283	-1.492183
H	0.262805	2.628258	-3.069093
H	-0.158196	4.179387	-2.313867
H	2.202094	-2.940768	-1.576217
H	2.611480	-2.509682	-3.245587
H	1.380301	-1.574986	-2.380879
H	1.261644	0.308685	2.877698

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	1.767445
S1	N9	1.660651
S1	O4	1.447929
S1	O3	1.447626
S2	C15	1.710901
S2	C17	1.697983
O5	C24	1.432199
O5	C19	1.319617
O6	C18	1.211178
O7	C19	1.204390
O8	C25	1.429769
O8	C22	1.310960
N9	C18	1.369849
N9	H27	1.028567
N10	C18	1.378251
N10	C20	1.370979
N10	H38	1.012333
N11	C21	1.331546
N11	C20	1.321562
N12	C20	1.324205
N12	C22	1.321714
N13	C21	1.326228
N13	C22	1.324054
C14	C16	1.412440
C14	C15	1.376277
C15	C19	1.469821
C16	C17	1.362879
C16	H26	1.078368
C17	H28	1.079049
C21	C23	1.484223
C23	H29	1.092425
C23	H31	1.087486
C23	H30	1.086642
C24	H32	1.089364
C24	H33	1.088731
C24	H34	1.085362
C25	H37	1.089320
C25	H35	1.089301
C25	H36	1.085531

Solvation input


CPCM Dielectric	-0.04833720Eh
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	-1986.80107193	Eh
Nuclear Repulsion	2772.34070877	Eh
Electronic Energy	-4759.14178070	Eh
One Electron Energy	-8242.11541573	Eh
Two Electron Energy	3482.97363504	Eh
Potential Energy	-3967.40191236	Eh
Kinetic Energy	1980.60084043	Eh
Virial Ratio	2.00313048
Dispersion correction	-0.021855041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.56499	-14.86469	0.70030
y	7.39056	-4.28468	3.10589
z	-4.95163	4.65924	-0.29239
μ [Debye]			8.12679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80107193	Eh
Final Single Point Energy	-1986.82292697
CPCM Dielectric	-0.0483372	Eh
Nuclear Repulsion	2772.34070877	Eh
Dispersion correction	-0.021855041	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License