Ethion_CONF151_octanol

Title:	Ethion_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384152
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H22O4P2S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Ethion_CONF151_octanol
S	-0.775124	-1.361611	-1.313352
S	2.023120	-1.634648	-0.175392
S	-2.861298	-0.986445	1.371655
S	1.261108	0.487850	2.376737
P	-2.185345	-0.228215	-0.265059
P	2.155108	0.274968	0.689926
O	-1.464681	1.188591	-0.155073
O	-3.238376	0.031789	-1.441682
O	3.743857	0.448672	0.650979
O	1.673139	1.345807	-0.379034
C	0.267264	-2.020233	0.027675
C	-1.808456	2.165573	0.847206
C	-4.465629	-0.709933	-1.586035
C	4.619060	-0.215774	1.586370
C	2.187401	1.435663	-1.724404
C	-3.153756	2.801187	0.598448
C	-4.255569	-2.075609	-2.190058
C	5.726350	0.729895	1.971007
C	1.165028	2.147003	-2.570617
H	-0.090406	-1.694208	1.006446
H	0.196749	-3.106763	0.000028
H	-1.765474	1.700546	1.833232
H	-1.010403	2.903961	0.792411
H	-4.961570	-0.781955	-0.616032
H	-5.085998	-0.090727	-2.232476
H	4.056699	-0.530239	2.468656
H	5.014842	-1.109467	1.101252
H	3.130069	1.984403	-1.699721
H	2.385092	0.436434	-2.119720
H	-3.304121	3.602463	1.323258
H	-3.215575	3.237358	-0.398705
H	-3.972922	2.091746	0.722396
H	-3.739197	-2.018058	-3.148434
H	-3.694442	-2.736344	-1.529069
H	-5.230046	-2.534137	-2.363629
H	6.297619	1.056187	1.101417
H	5.338929	1.608709	2.486593
H	6.412751	0.219010	2.646927
H	0.237861	1.578742	-2.640942
H	0.939883	3.139510	-2.179120
H	1.562192	2.269111	-3.578761

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P5	2.090987
S1	C11	1.821732
S2	P6	2.100674
S2	C11	1.809127
S3	P5	1.926307
S4	P6	1.920908
P5	O7	1.593359
P5	O8	1.600287
P6	O9	1.598691
P6	O10	1.587975
O7	C12	1.441263
O8	C13	1.441228
O9	C14	1.443061
O10	C15	1.443108
C11	H21	1.089167
C11	H20	1.091885
C12	H22	1.091029
C12	H23	1.088627
C12	C16	1.508548
C13	H25	1.089110
C13	C17	1.507992
C13	H24	1.091811
C14	C18	1.506096
C14	H27	1.091178
C14	H26	1.092505
C15	H28	1.091031
C15	C19	1.505765
C15	H29	1.092618
C16	H32	1.090735
C16	H31	1.090129
C16	H30	1.090872
C17	H33	1.090154
C17	H34	1.090110
C17	H35	1.090862
C18	H37	1.090063
C18	H36	1.090413
C18	H38	1.090421
C19	H41	1.090415
C19	H40	1.090427
C19	H39	1.089727

Solvation input


CPCM Dielectric	-0.02209338Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2932.92726544	Eh
Nuclear Repulsion	2747.63336390	Eh
Electronic Energy	-5680.56062934	Eh
One Electron Energy	-9518.99407025	Eh
Two Electron Energy	3838.43344092	Eh
Potential Energy	-5858.66692308	Eh
Kinetic Energy	2925.73965764	Eh
Virial Ratio	2.00245668
Dispersion correction	-0.024020839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52045	1.24993	0.72948
y	10.63163	-10.63983	-0.00820
z	-8.07178	6.44636	-1.62541
μ [Debye]			4.52852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92726544	Eh
Final Single Point Energy	-2932.95128628
CPCM Dielectric	-0.02209338	Eh
Nuclear Repulsion	2747.6333639	Eh
Dispersion correction	-0.024020839	Eh

Report data

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