dichlofluanid_CONF45_octanol

Title:	dichlofluanid_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400359
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_CONF45_octanol
Cl	1.607461	-1.323140	-1.837137
Cl	3.918006	-0.677329	-0.209205
S	-0.729210	1.659781	0.876921
S	1.388437	-0.349874	0.976786
F	2.234573	0.993753	-1.113721
O	0.474324	2.458511	0.900415
O	-1.586300	1.593214	2.042202
N	-0.180978	0.069842	0.535244
N	-1.640606	2.103500	-0.387369
C	-1.190229	-0.945367	0.494028
C	-3.061518	1.787254	-0.451905
C	-0.988361	2.324087	-1.668859
C	-1.641212	-1.536124	1.669282
C	-1.721717	-1.322496	-0.731160
C	-2.619966	-2.515607	1.611497
C	-2.706391	-2.299254	-0.781506
C	-3.154784	-2.896716	0.387395
C	2.253024	-0.244445	-0.605662
H	-3.255127	0.939344	-1.109885
H	-3.585991	2.658706	-0.843805
H	-3.466978	1.567602	0.530309
H	-0.015679	2.790417	-1.543925
H	-1.608980	3.012785	-2.240683
H	-0.878074	1.400969	-2.241735
H	-1.227782	-1.240299	2.625066
H	-1.368342	-0.856072	-1.640667
H	-2.968397	-2.978584	2.525262
H	-3.120563	-2.592548	-1.737130
H	-3.921345	-3.659715	0.346124

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	1.759791
Cl2	C18	1.765427
S3	O7	1.448073
S3	N8	1.716161
S3	O6	1.444651
S3	N9	1.620481
S4	N8	1.683504
S4	C18	1.806313
F5	C18	1.338506
N8	C10	1.432109
N9	C11	1.457109
N9	C12	1.454750
C10	C14	1.387729
C10	C13	1.390540
C11	H21	1.085076
C11	H19	1.090584
C11	H20	1.089994
C12	H24	1.092015
C12	H22	1.085902
C12	H23	1.089245
C13	C15	1.385888
C13	H25	1.082571
C14	C16	1.387867
C14	H26	1.081494
C15	C17	1.389136
C15	H27	1.081997
C16	C17	1.387208
C16	H28	1.082025
C17	H29	1.082352

Solvation input


CPCM Dielectric	-0.02288867Eh
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	-2426.24720787	Eh
Nuclear Repulsion	2140.93570554	Eh
Electronic Energy	-4567.18291341	Eh
One Electron Energy	-7603.01176039	Eh
Two Electron Energy	3035.82884697	Eh
Potential Energy	-4846.71961714	Eh
Kinetic Energy	2420.47240926	Eh
Virial Ratio	2.00238581
Dispersion correction	-0.018611701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.62755	31.71472	-1.91283
y	2.88886	-4.12854	-1.23968
z	-1.40450	-0.45705	-1.86155
μ [Debye]			7.48046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2426.24720787	Eh
Final Single Point Energy	-2426.26581957
CPCM Dielectric	-0.02288867	Eh
Nuclear Repulsion	2140.93570554	Eh
Dispersion correction	-0.018611701	Eh

Report data

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