chlorsulfuron_CONF6_water

Title:	chlorsulfuron_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428251
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_CONF6_water
Cl	0.983991	-0.066016	-2.005484
S	1.743129	-1.330640	0.889684
O	1.506602	-2.446118	-0.004355
O	2.300638	-1.576957	2.201579
O	0.965162	1.170501	2.253432
O	-3.300609	-1.807162	-1.262176
N	0.250499	-0.609411	1.039395
N	-1.153988	1.192535	1.473634
N	-3.255480	1.626028	0.703229
N	-2.182434	-0.375990	0.104395
N	-4.339942	0.080973	-0.703692
C	2.737116	-0.100852	0.090560
C	2.410802	0.412865	-1.162734
C	3.885189	0.330045	0.742004
C	3.230080	1.357792	-1.755850
C	4.709377	1.265791	0.141007
C	0.087853	0.612587	1.631818
C	4.379063	1.777905	-1.103653
C	-2.232847	0.791849	0.731837
C	-4.290460	1.222587	-0.032471
C	-3.259258	-0.677242	-0.599314
C	-5.470556	2.121269	-0.086237
C	-2.176394	-2.687023	-1.202196
H	-0.530999	-0.974427	0.477040
H	4.138149	-0.060904	1.716603
H	2.970931	1.763766	-2.723535
H	5.603392	1.596492	0.649696
H	5.014325	2.513809	-1.576497
H	-6.201079	1.778237	-0.812855
H	-5.946703	2.160014	0.895016
H	-5.165328	3.137513	-0.332832
H	-2.443621	-3.546483	-1.809011
H	-1.981844	-3.016987	-0.182272
H	-1.284081	-2.222953	-1.622064
H	-1.252445	2.093924	1.923748

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	1.724919
S2	C12	1.771719
S2	N7	1.664491
S2	O3	1.448980
S2	O4	1.446567
O5	C17	1.211339
O6	C23	1.428850
O6	C21	1.310654
N7	C17	1.367735
N7	H24	1.029669
N8	C17	1.379685
N8	C19	1.369215
N8	H35	1.012323
N9	C20	1.332367
N9	C19	1.320019
N10	C19	1.326677
N10	C21	1.321177
N11	C20	1.325243
N11	C21	1.324259
C12	C13	1.393245
C12	C14	1.388569
C13	C15	1.384157
C14	C16	1.384234
C14	H25	1.080126
C15	C18	1.386369
C15	H26	1.080920
C16	C18	1.385838
C16	H27	1.080458
C18	H28	1.081061
C20	C22	1.484300
C22	H30	1.091364
C22	H31	1.089369
C22	H29	1.085960
C23	H34	1.089896
C23	H33	1.089482
C23	H32	1.085498

Solvation input


CPCM Dielectric	-0.04304058Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1897.73629442	Eh
Nuclear Repulsion	2383.59542140	Eh
Electronic Energy	-4281.33171583	Eh
One Electron Energy	-7343.28696467	Eh
Two Electron Energy	3061.95524884	Eh
Potential Energy	-3789.77882633	Eh
Kinetic Energy	1892.04253191	Eh
Virial Ratio	2.00300932
Dispersion correction	-0.019273752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.20965	7.84378	-0.36587
y	5.25436	-3.28393	1.97043
z	-0.74861	-0.71073	-1.45933
μ [Debye]			6.30145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.73629442	Eh
Final Single Point Energy	-1897.75556817
CPCM Dielectric	-0.04304058	Eh
Nuclear Repulsion	2383.5954214	Eh
Dispersion correction	-0.019273752	Eh

Report data

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