dichlofluanid_CONF40_octanol

Title:	dichlofluanid_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400360
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_CONF40_octanol
Cl	3.837264	-0.985166	0.616254
Cl	2.352347	0.254261	-1.557311
S	-0.652999	1.649092	-0.213358
S	1.190442	-0.169629	1.155251
F	1.857659	-2.005670	-0.590953
O	-1.054451	1.544389	-1.599603
O	0.458516	2.497420	0.160269
N	-0.241936	0.102407	0.338606
N	-1.998518	1.951434	0.668144
C	-1.192450	-0.948865	0.144305
C	-1.779156	2.274881	2.069192
C	-3.096322	2.660004	0.019085
C	-2.019285	-1.328472	1.193942
C	-1.273101	-1.586154	-1.087397
C	-2.924076	-2.362762	1.011789
C	-2.184018	-2.617270	-1.263245
C	-3.007425	-3.007208	-0.216339
C	2.263553	-0.801118	-0.158918
H	-1.462110	3.308487	2.220157
H	-1.039144	1.614715	2.519270
H	-2.714585	2.114705	2.600555
H	-3.951835	2.606262	0.689631
H	-3.377461	2.174912	-0.911233
H	-2.875268	3.713080	-0.171053
H	-1.950621	-0.820901	2.148405
H	-0.629257	-1.284540	-1.902518
H	-3.566675	-2.663167	1.828986
H	-2.245803	-3.118236	-2.220824
H	-3.713768	-3.814989	-0.356324

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	1.763897
Cl2	C18	1.754198
S3	N8	1.692889
S3	O7	1.447316
S3	O6	1.446997
S3	N9	1.636728
S4	N8	1.671113
S4	C18	1.810355
F5	C18	1.342516
N8	C10	1.430525
N9	C11	1.454535
N9	C12	1.458946
C10	C14	1.389148
C10	C13	1.389063
C11	H20	1.089040
C11	H19	1.091627
C11	H21	1.087672
C12	H24	1.092697
C12	H23	1.086207
C12	H22	1.088312
C13	H25	1.083209
C13	C15	1.386211
C14	H26	1.081632
C14	C16	1.387045
C15	C17	1.389445
C15	H27	1.082122
C16	C17	1.387827
C16	H28	1.082470
C17	H29	1.082140

Solvation input


CPCM Dielectric	-0.02290296Eh
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	-2426.24722580	Eh
Nuclear Repulsion	2137.62082954	Eh
Electronic Energy	-4563.86805534	Eh
One Electron Energy	-7597.00817614	Eh
Two Electron Energy	3033.14012080	Eh
Potential Energy	-4846.73218747	Eh
Kinetic Energy	2420.48496167	Eh
Virial Ratio	2.00238062
Dispersion correction	-0.017510954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.30375	34.03864	-2.26511
y	6.70169	-7.18176	-0.48007
z	7.73901	-6.16510	1.57392
μ [Debye]			7.11631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2426.2472258	Eh
Final Single Point Energy	-2426.26473676
CPCM Dielectric	-0.02290296	Eh
Nuclear Repulsion	2137.62082954	Eh
Dispersion correction	-0.017510954	Eh

Report data

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