dichlofluanid_CONF82_octanol

Title:	dichlofluanid_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400357
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H11Cl2FN2O2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
dichlofluanid_CONF82_octanol
Cl	3.829978	-1.175073	-0.016060
Cl	2.280597	0.664365	-1.629699
S	-0.720718	1.647327	0.724652
S	1.333421	-0.375463	1.016554
F	1.648707	-1.723418	-1.191429
O	0.458207	2.469693	0.567175
O	-1.440662	1.654724	1.982716
N	-0.183371	0.055654	0.422187
N	-1.784094	1.863147	-0.472874
C	-1.198300	-0.945755	0.301622
C	-1.287323	2.256527	-1.780876
C	-3.190467	2.101578	-0.185812
C	-1.639043	-1.290961	-0.968851
C	-1.733128	-1.558312	1.427391
C	-2.619612	-2.260789	-1.112961
C	-2.704753	-2.536289	1.274799
C	-3.150062	-2.886341	0.007262
C	2.209786	-0.700377	-0.527837
H	-1.184975	3.339685	-1.871764
H	-1.993153	1.908120	-2.532579
H	-0.328576	1.793143	-1.997475
H	-3.757136	1.821496	-1.072091
H	-3.393611	3.150127	0.040803
H	-3.542250	1.483513	0.635081
H	-1.211708	-0.806877	-1.837411
H	-1.387742	-1.286219	2.416858
H	-2.962708	-2.533044	-2.102441
H	-3.116458	-3.022411	2.149402
H	-3.909378	-3.648955	-0.107492

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	C18	1.764164
Cl2	C18	1.755459
S3	O7	1.449517
S3	N8	1.706942
S3	O6	1.446011
S3	N9	1.615987
S4	N8	1.685168
S4	C18	1.805195
F5	C18	1.342303
N8	C10	1.430887
N9	C12	1.455039
N9	C11	1.453409
C10	C13	1.388353
C10	C14	1.388749
C11	H19	1.091772
C11	H21	1.086663
C11	H20	1.088412
C12	H23	1.091823
C12	H24	1.086104
C12	H22	1.088600
C13	C15	1.386669
C13	H25	1.082289
C14	C16	1.387003
C14	H26	1.082761
C15	C17	1.388377
C15	H27	1.082085
C16	C17	1.388339
C16	H28	1.082010
C17	H29	1.082270

Solvation input


CPCM Dielectric	-0.02222187Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2426.24564723	Eh
Nuclear Repulsion	2137.98135083	Eh
Electronic Energy	-4564.22699806	Eh
One Electron Energy	-7597.31456729	Eh
Two Electron Energy	3033.08756923	Eh
Potential Energy	-4846.73617488	Eh
Kinetic Energy	2420.49052765	Eh
Virial Ratio	2.00237767
Dispersion correction	-0.018154488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.17306	33.11532	-2.05774
y	4.55895	-5.32293	-0.76398
z	-2.38615	0.66639	-1.71976
μ [Debye]			7.08772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2426.24564723	Eh
Final Single Point Energy	-2426.26380172
CPCM Dielectric	-0.02222187	Eh
Nuclear Repulsion	2137.98135083	Eh
Dispersion correction	-0.018154488	Eh

Report data

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