chlorsulfuron_CONF14_octanol

Title:	chlorsulfuron_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428272
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H12ClN5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
chlorsulfuron_CONF14_octanol
Cl	1.187335	2.272764	0.917038
S	1.731987	0.387167	-1.665411
O	1.337532	1.697376	-2.136936
O	2.258338	-0.579977	-2.603389
O	1.315665	-2.137868	-0.191814
O	-5.288123	-1.724847	1.317003
N	0.363356	-0.216354	-0.938921
N	-0.883953	-1.812982	0.197757
N	-2.203067	0.000365	-0.420451
N	-3.080870	-1.816340	0.783467
N	-4.470496	-0.012824	0.164530
C	2.888398	0.542886	-0.332775
C	2.657842	1.388860	0.749876
C	4.073061	-0.176437	-0.414565
C	3.615303	1.513981	1.742422
C	5.031450	-0.044015	0.575477
C	0.341220	-1.432284	-0.315735
C	4.800969	0.801386	1.649101
C	-2.092074	-1.173943	0.177454
C	-3.421908	0.546289	-0.402534
C	-4.238712	-1.188431	0.746437
C	-3.575420	1.869223	-1.060903
C	-5.142853	-2.971566	1.997329
H	-0.517220	0.319995	-0.992088
H	4.250280	-0.839569	-1.249014
H	3.435810	2.166693	2.585546
H	5.953007	-0.604760	0.506282
H	5.544718	0.909835	2.426860
H	-2.979527	2.617796	-0.536008
H	-3.205260	1.829501	-2.085534
H	-4.613485	2.189653	-1.065788
H	-6.128507	-3.206294	2.389166
H	-4.435246	-2.894505	2.822453
H	-4.824923	-3.763496	1.319858
H	-0.876708	-2.708823	0.669473

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.723839
S2	C12	1.771286
S2	N7	1.662882
S2	O3	1.447266
S2	O4	1.446449
O5	C17	1.209441
O6	C23	1.427675
O6	C21	1.309409
N7	C17	1.366505
N7	H24	1.032430
N8	C17	1.381902
N8	C19	1.366872
N8	H35	1.012472
N9	C20	1.335637
N9	C19	1.322425
N10	C19	1.325761
N10	C21	1.317664
N11	C21	1.332063
N11	C20	1.316703
C12	C13	1.393184
C12	C14	1.388359
C13	C15	1.384751
C14	C16	1.384279
C14	H25	1.080489
C15	C18	1.386472
C15	H26	1.081253
C16	C18	1.385818
C16	H27	1.080967
C18	H28	1.081588
C20	C22	1.485655
C22	H29	1.091313
C22	H30	1.090167
C22	H31	1.086406
C23	H33	1.089714
C23	H34	1.089587
C23	H32	1.086346

Solvation input


CPCM Dielectric	-0.03730691Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1897.74123624	Eh
Nuclear Repulsion	2323.45459366	Eh
Electronic Energy	-4221.19582990	Eh
One Electron Energy	-7223.50507613	Eh
Two Electron Energy	3002.30924624	Eh
Potential Energy	-3789.78741237	Eh
Kinetic Energy	1892.04617614	Eh
Virial Ratio	2.00301000
Dispersion correction	-0.017301185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.54239	8.99676	-0.54562
y	-6.50212	5.90268	-0.59944
z	5.50960	-2.83017	2.67943
μ [Debye]			7.11539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.74123624	Eh
Final Single Point Energy	-1897.75853742
CPCM Dielectric	-0.03730691	Eh
Nuclear Repulsion	2323.45459366	Eh
Dispersion correction	-0.017301185	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License