Endosulfan_CONF1_gas

Title:	Endosulfan_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352437
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_gas
Cl	1.298891	2.747146	0.466462
Cl	1.297981	-2.747801	0.465615
Cl	3.255492	-0.000588	0.032827
Cl	1.851046	-0.000745	2.511728
Cl	0.395878	1.716026	-2.509808
Cl	0.395266	-1.715486	-2.510314
S	-3.944214	0.000451	0.643199
O	-2.970931	1.248142	1.069342
O	-2.971368	-1.247762	1.068817
O	-4.046038	0.000772	-0.812078
C	-0.606937	0.781429	0.942547
C	-0.607212	-0.781602	0.942288
C	0.731412	1.113769	0.234286
C	0.731040	-1.114166	0.233946
C	1.658772	-0.000435	0.763048
C	0.603633	0.664568	-1.207582
C	0.603408	-0.664486	-1.207782
C	-1.791453	1.488913	0.304451
C	-1.791921	-1.488483	0.303870
H	-0.538982	1.128955	1.974740
H	-0.539419	-1.129492	1.974368
H	-1.628480	2.566862	0.333929
H	-1.942192	1.214345	-0.742711
H	-1.942556	-1.213403	-0.743172
H	-1.629235	-2.566488	0.332868

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	1.744666
Cl2	C14	1.744665
Cl3	C15	1.755773
Cl4	C15	1.759219
Cl5	C16	1.686570
Cl6	C17	1.686569
S7	O10	1.458835
S7	O9	1.638785
S7	O8	1.638783
O8	C18	1.426253
O9	C19	1.426249
C11	C18	1.520124
C11	C12	1.563031
C11	C13	1.550246
C11	H20	1.091245
C12	H21	1.091244
C12	C19	1.520130
C12	C14	1.550247
C13	C15	1.543061
C13	C16	1.515616
C14	C15	1.543059
C14	C17	1.515613
C16	C17	1.329054
C18	H22	1.090598
C18	H23	1.093004
C19	H25	1.090597
C19	H24	1.093004

Total SCF energy

	Value	Units
Total Energy	-3731.71660318	Eh
Nuclear Repulsion	2874.40806707	Eh
Electronic Energy	-6606.12467025	Eh
One Electron Energy	-10871.93803516	Eh
Two Electron Energy	4265.81336491	Eh
Potential Energy	-7456.47252551	Eh
Kinetic Energy	3724.75592233	Eh
Virial Ratio	2.00186876
Dispersion correction	-0.021038974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.14181	19.36856	0.22675
y	0.00254	-0.00257	-0.00004
z	5.04467	-4.76756	0.27711
μ [Debye]			0.91011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3731.71660318	Eh
Final Single Point Energy	-3731.73764215
Nuclear Repulsion	2874.40806707	Eh
Dispersion correction	-0.021038974	Eh

Report data

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