Ethion_CONF39_octanol

Title:	Ethion_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384126
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_CONF39_octanol
S	-0.493885	-1.567525	0.905135
S	0.238203	1.408416	1.230095
S	-3.496970	0.081411	0.955600
S	3.150217	-0.344165	1.200329
P	-2.222948	-0.927092	-0.080351
P	2.010253	0.881024	0.246174
O	-1.600612	-0.211857	-1.360282
O	-2.740871	-2.307498	-0.704223
O	1.524595	0.448605	-1.206143
O	2.578562	2.338008	-0.082897
C	-0.189189	-0.166128	2.012488
C	-2.401704	0.606934	-2.241232
C	-3.799754	-3.092826	-0.123624
C	2.021263	-0.697908	-1.922023
C	3.268503	3.125370	0.910385
C	-2.000456	2.053088	-2.108644
C	-3.360314	-3.852643	1.103165
C	3.266886	-0.363111	-2.702219
C	4.748331	3.147369	0.627223
H	-1.074183	0.027737	2.618783
H	0.615279	-0.483883	2.675732
H	-2.216446	0.233922	-3.248463
H	-3.465539	0.477048	-2.031507
H	-4.649547	-2.445057	0.100477
H	-4.100578	-3.776433	-0.916260
H	2.199538	-1.520351	-1.227586
H	1.207167	-0.990502	-2.583538
H	2.839777	4.124971	0.849313
H	3.070023	2.743119	1.914377
H	-2.231416	2.441078	-1.116924
H	-0.934960	2.189329	-2.296247
H	-2.549394	2.647418	-2.840195
H	-3.131001	-3.189843	1.937946
H	-4.173069	-4.508456	1.418394
H	-2.488766	-4.475863	0.901584
H	3.565216	-1.232520	-3.289845
H	3.098287	0.463922	-3.392293
H	4.098703	-0.106101	-2.045083
H	5.191001	2.157061	0.732516
H	4.957200	3.518827	-0.376433
H	5.239950	3.813200	1.337504

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	1.811901
S1	P5	2.090693
S2	C11	1.809417
S2	P6	2.094374
S3	P5	1.927020
S4	P6	1.926400
P5	O7	1.592823
P5	O8	1.600931
P6	O10	1.598144
P6	O9	1.591249
O7	C12	1.445074
O8	C13	1.440510
O9	C14	1.440019
O10	C15	1.443110
C11	H21	1.089968
C11	H20	1.090134
C12	C16	1.506632
C12	H22	1.089942
C12	H23	1.092062
C13	H24	1.091776
C13	H25	1.089075
C13	C17	1.508456
C14	H26	1.091072
C14	C18	1.507439
C14	H27	1.089020
C15	H28	1.089375
C15	H29	1.092479
C15	C19	1.506836
C16	H30	1.089673
C16	H31	1.090430
C16	H32	1.090747
C17	H35	1.090245
C17	H33	1.090297
C17	H34	1.090885
C18	H38	1.090780
C18	H36	1.090952
C18	H37	1.090235
C19	H40	1.090382
C19	H39	1.089841
C19	H41	1.090651

Solvation input


CPCM Dielectric	-0.02040737Eh
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	-2932.92693825	Eh
Nuclear Repulsion	2754.26966265	Eh
Electronic Energy	-5687.19660090	Eh
One Electron Energy	-9532.14134335	Eh
Two Electron Energy	3844.94474245	Eh
Potential Energy	-5858.68876745	Eh
Kinetic Energy	2925.76182920	Eh
Virial Ratio	2.00244897
Dispersion correction	-0.023106346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.24870	-5.45084	-0.20214
y	2.00725	-2.11344	-0.10619
z	-11.73531	10.84555	-0.88976
μ [Debye]			2.33487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92693825	Eh
Final Single Point Energy	-2932.9500446
CPCM Dielectric	-0.02040737	Eh
Nuclear Repulsion	2754.26966265	Eh
Dispersion correction	-0.023106346	Eh

Report data

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