Ethion_CONF7_octanol

Title:	Ethion_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384120
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_CONF7_octanol
S	-0.493163	-1.609721	0.849123
S	0.360134	1.344047	1.169107
S	-3.430758	0.116067	1.084134
S	3.317923	-0.350586	1.129070
P	-2.229989	-0.870982	-0.053582
P	2.096555	0.774417	0.151450
O	-1.638346	-0.101755	-1.315407
O	-2.798527	-2.205099	-0.729466
O	1.507692	0.194699	-1.210094
O	2.640715	2.199941	-0.329222
C	-0.076612	-0.232058	1.950493
C	-2.356153	0.911786	-2.046218
C	-3.837819	-3.011834	-0.141662
C	2.144929	-0.851598	-1.965347
C	3.669291	2.931237	0.367533
C	-1.357787	1.885796	-2.617225
C	-3.355213	-3.834305	1.027333
C	3.355380	-0.355825	-2.716767
C	3.160857	3.612462	1.613510
H	-0.919022	-0.015290	2.607847
H	0.751448	-0.583184	2.566939
H	-2.932260	0.423917	-2.834751
H	-3.056255	1.422360	-1.381924
H	-4.671833	-2.369975	0.148982
H	-4.177771	-3.654245	-0.952783
H	2.403774	-1.676345	-1.298828
H	1.374487	-1.204560	-2.649313
H	4.498013	2.258848	0.598272
H	4.024470	3.662591	-0.356874
H	-1.890970	2.641218	-3.195492
H	-0.803393	2.395583	-1.829268
H	-0.648222	1.397090	-3.285320
H	-3.075060	-3.215322	1.879838
H	-4.164547	-4.490701	1.350167
H	-2.505589	-4.462149	0.757356
H	3.106947	0.480945	-3.370016
H	4.155194	-0.047548	-2.042027
H	3.744176	-1.162968	-3.339193
H	2.862011	2.898062	2.380986
H	3.962463	4.224325	2.029650
H	2.317292	4.269134	1.399308

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	C11	1.812315
S1	P5	2.092170
S2	C11	1.812572
S2	P6	2.091713
S3	P5	1.926268
S4	P6	1.926944
P5	O7	1.591840
P5	O8	1.599976
P6	O10	1.599773
P6	O9	1.592682
O7	C12	1.441040
O8	C13	1.440994
O9	C14	1.439172
O10	C15	1.441607
C11	H21	1.090403
C11	H20	1.090301
C12	H23	1.091840
C12	C16	1.507143
C12	H22	1.091650
C13	H24	1.091804
C13	H25	1.089117
C13	C17	1.508614
C14	H26	1.091538
C14	C18	1.508514
C14	H27	1.089024
C15	H29	1.088943
C15	H28	1.091846
C15	C19	1.508321
C16	H32	1.090260
C16	H30	1.090568
C16	H31	1.090005
C17	H35	1.090384
C17	H33	1.090133
C17	H34	1.090917
C18	H37	1.090876
C18	H38	1.090897
C18	H36	1.090246
C19	H40	1.090927
C19	H41	1.090276
C19	H39	1.090273

Solvation input


CPCM Dielectric	-0.02038950Eh
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	-2932.92645597	Eh
Nuclear Repulsion	2762.66030506	Eh
Electronic Energy	-5695.58676103	Eh
One Electron Energy	-9548.96104437	Eh
Two Electron Energy	3853.37428333	Eh
Potential Energy	-5858.68669994	Eh
Kinetic Energy	2925.76024397	Eh
Virial Ratio	2.00244935
Dispersion correction	-0.023309849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.01569	-3.99834	0.01735
y	3.18089	-3.16004	0.02085
z	-11.19560	10.13149	-1.06410
μ [Debye]			2.70561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92645597	Eh
Final Single Point Energy	-2932.94976582
CPCM Dielectric	-0.0203895	Eh
Nuclear Repulsion	2762.66030506	Eh
Dispersion correction	-0.023309849	Eh

Report data

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