thifensulfuron_CONF23_water

Title:	thifensulfuron_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426051
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_CONF23_water
S	-1.747254	-1.804805	0.018231
S	-3.465098	2.100674	0.300048
O	-1.466270	-2.223657	1.374772
O	-2.443978	-2.709869	-0.870750
O	-0.990024	2.551324	1.539381
O	-1.092073	-0.588662	-2.575597
O	-0.161829	0.469884	1.551695
O	3.509194	-1.248003	1.667577
N	-0.266261	-1.426651	-0.634887
N	1.060086	-0.149356	-2.062157
N	3.126585	0.749688	-1.726041
N	2.247163	-0.774393	-0.166454
N	4.354369	0.195572	0.203209
C	-2.651037	-0.286583	0.002891
C	-2.263925	0.910499	0.559003
C	-3.916269	-0.232725	-0.621799
C	-4.472175	1.007070	-0.520749
C	-0.166106	-0.724232	-1.807045
C	-1.025263	1.260706	1.267180
C	2.180765	-0.061839	-1.279405
C	4.198425	0.843161	-0.945637
C	3.352099	-0.597736	0.540236
C	5.292956	1.752559	-1.368720
C	0.173353	3.052840	2.208053
C	2.481326	-2.138912	2.108626
H	-4.395100	-1.060078	-1.120699
H	0.543640	-1.413580	-0.001518
H	-5.429809	1.324220	-0.904720
H	5.147094	2.110665	-2.383636
H	5.329138	2.614224	-0.699551
H	6.257201	1.251527	-1.296325
H	0.002843	4.116524	2.336767
H	0.301108	2.583745	3.182284
H	1.067487	2.898727	1.604922
H	1.558444	-1.601504	2.326088
H	2.855423	-2.585072	3.025400
H	2.293750	-2.925925	1.379183
H	1.091866	0.386920	-2.920226

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	1.766934
S1	N9	1.662198
S1	O4	1.447360
S1	O3	1.447271
S2	C15	1.710670
S2	C17	1.698199
O5	C24	1.432511
O5	C19	1.319481
O6	C18	1.210977
O7	C19	1.204934
O8	C25	1.429950
O8	C22	1.310887
N9	C18	1.370174
N9	H27	1.028235
N10	C18	1.378082
N10	C20	1.369774
N10	H38	1.012366
N11	C21	1.329138
N11	C20	1.323871
N12	C22	1.323443
N12	C20	1.323179
N13	C21	1.327982
N13	C22	1.321919
C14	C16	1.412073
C14	C15	1.375544
C15	C19	1.469164
C16	C17	1.362474
C16	H26	1.078283
C17	H28	1.079389
C21	C23	1.484588
C23	H30	1.091587
C23	H31	1.089056
C23	H29	1.086080
C24	H34	1.089492
C24	H33	1.088806
C24	H32	1.084926
C25	H35	1.089866
C25	H37	1.089340
C25	H36	1.086040

Solvation input


CPCM Dielectric	-0.04893229Eh
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	-1986.80126144	Eh
Nuclear Repulsion	2768.84592551	Eh
Electronic Energy	-4755.64718694	Eh
One Electron Energy	-8235.07464982	Eh
Two Electron Energy	3479.42746288	Eh
Potential Energy	-3967.40180375	Eh
Kinetic Energy	1980.60054231	Eh
Virial Ratio	2.00313073
Dispersion correction	-0.021707845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.98791	-15.26906	0.71885
y	7.30898	-4.16421	3.14477
z	4.31664	-4.01258	0.30406
μ [Debye]			8.23588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80126144	Eh
Final Single Point Energy	-1986.82296928
CPCM Dielectric	-0.04893229	Eh
Nuclear Repulsion	2768.84592551	Eh
Dispersion correction	-0.021707845	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License