Endosulfan_CONF1_octanol

Title:	Endosulfan_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352436
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H6Cl6O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

25
Endosulfan_CONF1_octanol
Cl	1.309215	2.746160	0.467361
Cl	1.308317	-2.746815	0.466417
Cl	3.258947	-0.000571	0.035963
Cl	1.853221	-0.000766	2.513813
Cl	0.441022	1.715078	-2.518120
Cl	0.440330	-1.714463	-2.518660
S	-3.951570	0.000452	0.691113
O	-2.974406	1.248952	1.069832
O	-2.974817	-1.248501	1.069409
O	-4.118697	0.000714	-0.764624
C	-0.608560	0.781320	0.939446
C	-0.608824	-0.781510	0.939185
C	0.731890	1.114111	0.233962
C	0.731516	-1.114502	0.233591
C	1.656891	-0.000438	0.766317
C	0.617469	0.664397	-1.209274
C	0.617228	-0.664271	-1.209491
C	-1.791618	1.483027	0.293943
C	-1.792098	-1.482616	0.293423
H	-0.547553	1.131626	1.971155
H	-0.547940	-1.132178	1.970778
H	-1.638827	2.562176	0.314026
H	-1.949608	1.198141	-0.748678
H	-1.950012	-1.197259	-0.749083
H	-1.639631	-2.561819	0.313076

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	1.746815
Cl2	C14	1.746812
Cl3	C15	1.760682
Cl4	C15	1.758490
Cl5	C16	1.687644
Cl6	C17	1.687637
S7	O10	1.465299
S7	O9	1.630042
S7	O8	1.630040
O8	C18	1.433800
O9	C19	1.433802
C11	C18	1.519438
C11	C12	1.562830
C11	C13	1.550891
C11	H20	1.091265
C12	H21	1.091265
C12	C19	1.519439
C12	C14	1.550889
C13	C15	1.543129
C13	C16	1.516003
C14	C15	1.543131
C14	C17	1.516000
C16	C17	1.328668
C18	H22	1.090097
C18	H23	1.092328
C19	H25	1.090097
C19	H24	1.092330

Solvation input


CPCM Dielectric	-0.01410987Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3731.73413508	Eh
Nuclear Repulsion	2870.01214525	Eh
Electronic Energy	-6601.74628033	Eh
One Electron Energy	-10862.66578863	Eh
Two Electron Energy	4260.91950830	Eh
Potential Energy	-7456.43407316	Eh
Kinetic Energy	3724.69993808	Eh
Virial Ratio	2.00188853
Dispersion correction	-0.021009122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.33174	19.57837	0.24662
y	0.00237	-0.00245	-0.00007
z	5.01126	-4.52221	0.48905
μ [Debye]			1.39219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3731.73413508	Eh
Final Single Point Energy	-3731.7551442
CPCM Dielectric	-0.01410987	Eh
Nuclear Repulsion	2870.01214525	Eh
Dispersion correction	-0.021009122	Eh

Report data

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