thifensulfuron_CONF36_water

Title:	thifensulfuron_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426038
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_CONF36_water
S	-1.662906	-1.660712	-0.294874
S	-3.701603	2.016361	0.469207
O	-2.190989	-2.812397	0.405142
O	-1.519896	-1.714341	-1.733220
O	-1.650425	2.915098	-1.217415
O	-0.755617	-1.177079	2.457136
O	-0.495239	1.015193	-1.493978
O	3.460127	-0.569226	-2.174151
N	-0.140815	-1.323398	0.277215
N	1.375151	-0.668854	1.918033
N	3.542887	0.007158	1.738552
N	2.358561	-0.641674	-0.185260
N	4.592681	0.063870	-0.367159
C	-2.648591	-0.278114	0.190747
C	-2.478445	1.028251	-0.204093
C	-3.765912	-0.469714	1.033414
C	-4.428186	0.699423	1.259384
C	0.094823	-1.070546	1.600656
C	-1.430330	1.625692	-1.042172
C	2.460361	-0.429674	1.118804
C	4.586315	0.243361	0.946504
C	3.455088	-0.382660	-0.876704
C	5.837473	0.714159	1.592159
C	-0.699784	3.648422	-1.997034
C	2.276555	-1.057420	-2.810647
H	-4.068719	-1.416707	1.450820
H	0.599872	-1.103090	-0.400160
H	-5.311382	0.841811	1.863179
H	5.622673	1.396835	2.411562
H	6.366443	-0.143009	2.014945
H	6.497920	1.196491	0.876863
H	0.290378	3.612721	-1.544918
H	-0.652916	3.269007	-3.016724
H	-1.055601	4.673578	-2.007994
H	1.991874	-2.035895	-2.425128
H	2.528287	-1.150286	-3.862725
H	1.450092	-0.356775	-2.701999
H	1.518243	-0.489430	2.903972

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	1.766063
S1	N9	1.660671
S1	O3	1.447506
S1	O4	1.446433
S2	C15	1.710500
S2	C17	1.699008
O5	C24	1.431534
O5	C19	1.319742
O6	C18	1.211675
O7	C19	1.204671
O8	C25	1.429791
O8	C22	1.310802
N9	C18	1.367829
N9	H27	1.027614
N10	C18	1.378885
N10	C20	1.368815
N10	H38	1.012296
N11	C21	1.331118
N11	C20	1.321655
N12	C20	1.325100
N12	C22	1.321951
N13	C21	1.325884
N13	C22	1.324063
C14	C16	1.412517
C14	C15	1.375296
C15	C19	1.468965
C16	C17	1.362553
C16	H26	1.078293
C17	H28	1.079295
C21	C23	1.484560
C23	H30	1.092380
C23	H29	1.087937
C23	H31	1.086500
C24	H32	1.089084
C24	H33	1.089000
C24	H34	1.085205
C25	H35	1.089533
C25	H37	1.088921
C25	H36	1.085754

Solvation input


CPCM Dielectric	-0.04889111Eh
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	-1986.80331605	Eh
Nuclear Repulsion	2730.62085617	Eh
Electronic Energy	-4717.42417222	Eh
One Electron Energy	-8158.74629367	Eh
Two Electron Energy	3441.32212145	Eh
Potential Energy	-3967.39628432	Eh
Kinetic Energy	1980.59296827	Eh
Virial Ratio	2.00313560
Dispersion correction	-0.020589441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.07257	-14.66490	0.40767
y	7.79660	-4.73683	3.05976
z	-4.14641	4.46239	0.31599
μ [Debye]			7.88703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80331605	Eh
Final Single Point Energy	-1986.82390549
CPCM Dielectric	-0.04889111	Eh
Nuclear Repulsion	2730.62085617	Eh
Dispersion correction	-0.020589441	Eh

Report data

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