Ethion_CONF248_octanol

Title:	Ethion_CONF248_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384135
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_CONF248_octanol
S	-0.662829	-1.219082	1.296740
S	0.370008	1.576972	0.536473
S	-3.527806	0.596562	0.829642
S	3.180704	0.019917	1.696946
P	-2.411732	-0.846564	0.205582
P	2.254715	0.738831	0.168795
O	-1.978741	-0.746182	-1.331100
O	-2.966340	-2.338491	0.303852
O	1.934449	-0.285730	-1.011411
O	2.963167	1.935492	-0.620359
C	-0.242378	0.457199	1.820942
C	-2.104968	0.439495	-2.140307
C	-4.221467	-2.692853	-0.324662
C	2.807412	-1.388526	-1.335989
C	3.849054	2.888106	0.001135
C	-1.052311	0.396022	-3.216071
C	-5.289084	-2.892457	0.719299
C	4.099111	-0.944365	-1.976391
C	3.113540	3.938991	0.794631
H	-1.116040	0.944098	2.255351
H	0.506829	0.350711	2.606062
H	-3.108126	0.454458	-2.570235
H	-1.991798	1.333043	-1.525214
H	-4.523677	-1.932542	-1.048684
H	-4.029364	-3.611615	-0.878053
H	2.994905	-1.974600	-0.434150
H	2.224728	-2.003959	-2.019621
H	4.570940	2.357257	0.625004
H	4.392025	3.338095	-0.828787
H	-1.155610	-0.484259	-3.851554
H	-1.156580	1.277574	-3.849566
H	-0.048224	0.405879	-2.792342
H	-5.489149	-1.970816	1.266539
H	-6.214780	-3.200577	0.230801
H	-5.012337	-3.669896	1.432429
H	3.920663	-0.337762	-2.864402
H	4.730292	-0.381134	-1.287926
H	4.660616	-1.827924	-2.283375
H	3.833612	4.680814	1.142952
H	2.370312	4.456243	0.187237
H	2.619036	3.523676	1.672944

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	2.094769
S1	C11	1.805958
S2	P6	2.095182
S2	C11	1.810737
S3	P5	1.928130
S4	P6	1.926016
P5	O7	1.599672
P5	O8	1.594708
P6	O10	1.598958
P6	O9	1.595363
O7	C12	1.441034
O8	C13	1.447738
O9	C14	1.443459
O10	C15	1.441709
C11	H20	1.090444
C11	H21	1.090442
C12	H23	1.090676
C12	H22	1.091507
C12	C16	1.505737
C13	H25	1.089619
C13	H24	1.092525
C13	C17	1.506487
C14	H27	1.088867
C14	C18	1.508602
C14	H26	1.091765
C15	H29	1.089072
C15	H28	1.091848
C15	C19	1.508302
C16	H32	1.089878
C16	H30	1.090598
C16	H31	1.090560
C17	H35	1.090667
C17	H33	1.090376
C17	H34	1.091092
C18	H37	1.090689
C18	H36	1.090126
C18	H38	1.090965
C19	H39	1.090932
C19	H41	1.090163
C19	H40	1.090351

Solvation input


CPCM Dielectric	-0.02070854Eh
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	-2932.92687719	Eh
Nuclear Repulsion	2714.91840166	Eh
Electronic Energy	-5647.84527885	Eh
One Electron Energy	-9453.14092575	Eh
Two Electron Energy	3805.29564690	Eh
Potential Energy	-5858.67508280	Eh
Kinetic Energy	2925.74820561	Eh
Virial Ratio	2.00245362
Dispersion correction	-0.022394134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.52033	-3.11281	0.40752
y	1.22163	-1.08312	0.13850
z	-15.66721	13.91630	-1.75091
μ [Debye]			4.58295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92687719	Eh
Final Single Point Energy	-2932.94927132
CPCM Dielectric	-0.02070854	Eh
Nuclear Repulsion	2714.91840166	Eh
Dispersion correction	-0.022394134	Eh

Report data

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