Endosulfan_CONF2_octanol

Title:	Endosulfan_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352435
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_CONF2_octanol
Cl	1.290022	2.749141	0.537560
Cl	1.289649	-2.749817	0.536469
Cl	3.098761	-0.000258	-0.340959
Cl	2.322870	-0.000844	2.396671
Cl	-0.169961	1.706431	-2.193154
Cl	-0.169947	-1.705819	-2.193913
S	-3.436212	0.000821	-0.020025
O	-2.372738	1.240416	-0.014215
O	-2.372846	-1.238873	-0.015646
O	-3.960334	0.001682	-1.375146
C	-0.441537	0.780890	1.461233
C	-0.441792	-0.781730	1.460707
C	0.682830	1.113603	0.444196
C	0.682707	-1.114153	0.443701
C	1.711031	-0.000411	0.744342
C	0.246284	0.663712	-0.935533
C	0.246280	-0.663632	-0.935849
C	-1.747194	1.515135	1.238501
C	-1.747653	-1.515299	1.236893
H	-0.114390	1.122679	2.445783
H	-0.115074	-1.124334	2.445117
H	-2.422255	1.300192	2.074778
H	-1.567664	2.590372	1.257666
H	-1.568504	-2.590623	1.254853
H	-2.422828	-1.301089	2.073262

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	1.747107
Cl2	C14	1.747107
Cl3	C15	1.761724
Cl4	C15	1.761970
Cl5	C16	1.685863
Cl6	C17	1.685860
S7	O10	1.452948
S7	O9	1.633281
S7	O8	1.633281
O8	C18	1.426910
O9	C19	1.426931
C11	C18	1.514419
C11	C12	1.562620
C11	C13	1.552180
C11	H20	1.092329
C12	C19	1.514427
C12	H21	1.092330
C12	C14	1.552193
C13	C15	1.545416
C13	C16	1.515462
C14	C15	1.545398
C14	C17	1.515452
C16	C17	1.327344
C18	H23	1.090290
C18	H22	1.096023
C19	H24	1.090293
C19	H25	1.096020

Solvation input


CPCM Dielectric	-0.02622497Eh
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	-3731.72928659	Eh
Nuclear Repulsion	2941.70483280	Eh
Electronic Energy	-6673.43411939	Eh
One Electron Energy	-11007.46853076	Eh
Two Electron Energy	4334.03441137	Eh
Potential Energy	-7456.48745400	Eh
Kinetic Energy	3724.75816740	Eh
Virial Ratio	2.00187156
Dispersion correction	-0.021639091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.99085	17.76051	-0.23034
y	-0.00098	-0.00081	-0.00179
z	12.53964	-9.27712	3.26251
μ [Debye]			8.31330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3731.72928659	Eh
Final Single Point Energy	-3731.75092568
CPCM Dielectric	-0.02622497	Eh
Nuclear Repulsion	2941.7048328	Eh
Dispersion correction	-0.021639091	Eh

Report data

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