Ethion_CONF179_octanol

Title:	Ethion_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384147
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_CONF179_octanol
S	-1.033889	1.405859	0.833761
S	0.959285	-0.829125	1.597125
S	-2.906607	-1.407776	1.313429
S	3.009619	1.880434	1.279307
P	-2.244647	-0.109853	0.054315
P	2.356082	0.264418	0.468889
O	-3.334396	0.752547	-0.738434
O	-1.350115	-0.658658	-1.143888
O	3.492497	-0.834327	0.260382
O	1.636663	0.414764	-0.948928
C	-0.144757	0.502913	2.128003
C	-4.650750	1.038232	-0.226764
C	-1.738299	-1.828512	-1.898089
C	3.297672	-2.076541	-0.455656
C	1.568975	1.639134	-1.702168
C	-4.645470	2.088031	0.856215
C	-0.724992	-2.926304	-1.699804
C	3.748205	-1.969333	-1.890532
C	2.807389	1.860003	-2.533354
H	0.419789	1.256029	2.678389
H	-0.855281	0.042523	2.814482
H	-5.213938	1.379507	-1.094291
H	-5.109554	0.112864	0.127203
H	-2.735409	-2.166648	-1.607252
H	-1.786764	-1.516392	-2.941317
H	3.897113	-2.809093	0.083224
H	2.255981	-2.402880	-0.396445
H	0.685533	1.533574	-2.330360
H	1.398257	2.478056	-1.025890
H	-4.163439	3.008094	0.525408
H	-5.677871	2.327286	1.115122
H	-4.151871	1.740424	1.763976
H	-0.705598	-3.269996	-0.665749
H	-0.988397	-3.776090	-2.330662
H	0.276955	-2.599727	-1.981219
H	4.773012	-1.604241	-1.962299
H	3.717396	-2.961219	-2.343439
H	3.103607	-1.317315	-2.477345
H	2.981309	1.038877	-3.229343
H	2.681111	2.771438	-3.119844
H	3.694720	1.986705	-1.912241

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	1.811334
S1	P5	2.090659
S2	P6	2.102331
S2	C11	1.809714
S3	P5	1.925659
S4	P6	1.922341
P5	O8	1.592817
P5	O7	1.599918
P6	O10	1.596989
P6	O9	1.594414
O7	C12	1.440906
O8	C13	1.445014
O9	C14	1.446984
O10	C15	1.439109
C11	H21	1.089980
C11	H20	1.090331
C12	H23	1.091833
C12	H22	1.089152
C12	C16	1.508294
C13	C17	1.507068
C13	H25	1.089997
C13	H24	1.092314
C14	H27	1.093217
C14	C18	1.507761
C14	H26	1.089199
C15	H29	1.091003
C15	C19	1.507754
C15	H28	1.089145
C16	H32	1.090184
C16	H31	1.090930
C16	H30	1.090093
C17	H35	1.090754
C17	H34	1.090642
C17	H33	1.089849
C18	H37	1.090831
C18	H36	1.090262
C18	H38	1.088569
C19	H41	1.090500
C19	H39	1.090365
C19	H40	1.091160

Solvation input


CPCM Dielectric	-0.02327360Eh
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	-2932.92402844	Eh
Nuclear Repulsion	2779.60310153	Eh
Electronic Energy	-5712.52712997	Eh
One Electron Energy	-9582.16273761	Eh
Two Electron Energy	3869.63560764	Eh
Potential Energy	-5858.67438132	Eh
Kinetic Energy	2925.75035289	Eh
Virial Ratio	2.00245191
Dispersion correction	-0.024596149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70814	0.46765	-1.24049
y	-5.03607	4.36323	-0.67285
z	-21.00136	18.81425	-2.18711
μ [Debye]			6.61600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92402844	Eh
Final Single Point Energy	-2932.94862459
CPCM Dielectric	-0.0232736	Eh
Nuclear Repulsion	2779.60310153	Eh
Dispersion correction	-0.024596149	Eh

Report data

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