chlorsulfuron_CONF4_octanol

Title:	chlorsulfuron_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428268
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_CONF4_octanol
Cl	1.035832	-0.212292	2.122005
S	1.767603	-1.267856	-0.864925
O	2.339073	-1.447450	-2.180294
O	1.501577	-2.422400	-0.032986
O	1.017318	1.299667	-2.146254
O	-3.353349	-1.840208	1.106292
N	0.290260	-0.513515	-0.987972
N	-1.132589	1.262393	-1.452623
N	-3.273332	1.639267	-0.770151
N	-2.192855	-0.356120	-0.165264
N	-4.390901	0.049344	0.554873
C	2.765899	-0.094212	0.010234
C	2.453298	0.327364	1.300957
C	3.901014	0.392621	-0.624279
C	3.276484	1.232009	1.949658
C	4.727277	1.290080	0.029911
C	0.129236	0.711457	-1.574393
C	4.413016	1.707104	1.313547
C	-2.234154	0.823984	-0.770876
C	-4.331403	1.205701	-0.089079
C	-3.297226	-0.692186	0.479195
C	-5.533643	2.079818	-0.074010
C	-2.226953	-2.716260	1.054470
H	-0.510769	-0.917703	-0.484700
H	4.140311	0.075895	-1.629179
H	3.029757	1.565531	2.948254
H	5.609604	1.666141	-0.468577
H	5.050265	2.412728	1.829041
H	-6.235522	1.773880	0.697351
H	-5.252940	3.121129	0.077339
H	-6.039614	2.020827	-1.040245
H	-2.516389	-3.598663	1.617819
H	-1.349564	-2.271479	1.524834
H	-1.992640	-3.008287	0.030537
H	-1.234516	2.169123	-1.891554

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	1.724691
S2	C12	1.771987
S2	N7	1.663344
S2	O4	1.447710
S2	O3	1.445347
O5	C17	1.209010
O6	C23	1.427908
O6	C21	1.309334
N7	C17	1.367616
N7	H24	1.028736
N8	C17	1.382230
N8	C19	1.367636
N8	H35	1.012526
N9	C20	1.330922
N9	C19	1.320825
N10	C19	1.327071
N10	C21	1.322083
N11	C20	1.324906
N11	C21	1.323525
C12	C13	1.393345
C12	C14	1.388560
C13	C15	1.384497
C14	C16	1.384235
C14	H25	1.080464
C15	C18	1.386383
C15	H26	1.081344
C16	C18	1.385782
C16	H27	1.080932
C18	H28	1.081539
C20	C22	1.486502
C22	H31	1.092290
C22	H30	1.089050
C22	H29	1.086844
C23	H33	1.090360
C23	H34	1.090239
C23	H32	1.086172

Solvation input


CPCM Dielectric	-0.03578401Eh
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	-1897.73937902	Eh
Nuclear Repulsion	2375.34001237	Eh
Electronic Energy	-4273.07939140	Eh
One Electron Energy	-7326.73991653	Eh
Two Electron Energy	3053.66052513	Eh
Potential Energy	-3789.78372930	Eh
Kinetic Energy	1892.04435028	Eh
Virial Ratio	2.00300999
Dispersion correction	-0.019027635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.57394	8.21307	-0.36087
y	5.22530	-3.47891	1.74639
z	0.25745	1.11508	1.37253
μ [Debye]			5.71987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.73937902	Eh
Final Single Point Energy	-1897.75840666
CPCM Dielectric	-0.03578401	Eh
Nuclear Repulsion	2375.34001237	Eh
Dispersion correction	-0.019027635	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License