thifensulfuron_CONF40_water

Title:	thifensulfuron_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426034
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_CONF40_water
S	-1.758551	-0.437838	-2.005589
S	-3.605372	1.305423	1.433280
O	-2.462448	-1.571961	-2.565694
O	-1.392593	0.659688	-2.874353
O	-1.072614	2.512250	1.544300
O	-1.305285	-2.454477	0.076505
O	-0.198749	1.784630	-0.386834
O	5.036193	-0.918268	1.907442
N	-0.333520	-0.954497	-1.325987
N	0.867494	-1.943899	0.403904
N	2.176382	-0.408731	-0.751636
N	2.946603	-1.472603	1.197471
N	4.305563	0.102583	0.079781
C	-2.724275	0.133064	-0.640043
C	-2.351048	1.070935	0.293862
C	-4.021219	-0.385352	-0.429901
C	-4.613924	0.177641	0.660174
C	-0.329065	-1.826307	-0.270720
C	-1.090101	1.814812	0.422675
C	2.034335	-1.241213	0.263572
C	3.332951	0.257215	-0.796346
C	4.056523	-0.777782	1.048320
C	3.510665	1.214390	-1.915950
C	0.099638	3.283435	1.822238
C	4.872150	-1.806923	3.013164
H	-4.493339	-1.134136	-1.045831
H	0.518328	-0.392809	-1.482407
H	-5.600593	-0.029410	1.045759
H	2.653801	1.884878	-1.978284
H	4.419624	1.797484	-1.802807
H	3.559930	0.669259	-2.860051
H	0.266885	4.038719	1.055747
H	-0.084829	3.769180	2.775049
H	0.978058	2.644590	1.905583
H	4.715545	-2.832419	2.682165
H	4.044705	-1.498818	3.650699
H	5.799827	-1.747629	3.574212
H	0.836086	-2.581883	1.189340

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	1.767277
S1	N9	1.661177
S1	O3	1.447558
S1	O4	1.446803
S2	C15	1.710727
S2	C17	1.699047
O5	C24	1.430437
O5	C19	1.320897
O6	C18	1.211680
O7	C19	1.204460
O8	C25	1.428019
O8	C22	1.310565
N9	C18	1.368817
N9	H27	1.032282
N10	C18	1.378658
N10	C20	1.369299
N10	H38	1.012383
N11	C21	1.335341
N11	C20	1.320549
N12	C20	1.325874
N12	C22	1.317932
N13	C22	1.332341
N13	C21	1.318136
C14	C16	1.412437
C14	C15	1.375165
C15	C19	1.469671
C16	C17	1.362543
C16	H26	1.078399
C17	H28	1.079380
C21	C23	1.483671
C23	H31	1.091294
C23	H29	1.089796
C23	H30	1.085821
C24	H34	1.089353
C24	H32	1.089006
C24	H33	1.085276
C25	H36	1.089057
C25	H35	1.088911
C25	H37	1.085760

Solvation input


CPCM Dielectric	-0.05196129Eh
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	-1986.80169196	Eh
Nuclear Repulsion	2730.96751990	Eh
Electronic Energy	-4717.76921186	Eh
One Electron Energy	-8159.61103166	Eh
Two Electron Energy	3441.84181980	Eh
Potential Energy	-3967.40487311	Eh
Kinetic Energy	1980.60318116	Eh
Virial Ratio	2.00312961
Dispersion correction	-0.020465920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.82984	-15.82612	1.00372
y	4.56579	-3.66650	0.89929
z	8.47405	-4.77636	3.69768
μ [Debye]			10.00353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80169196	Eh
Final Single Point Energy	-1986.82215788
CPCM Dielectric	-0.05196129	Eh
Nuclear Repulsion	2730.9675199	Eh
Dispersion correction	-0.020465920	Eh

Report data

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