Ethion_CONF74_octanol

Title:	Ethion_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384118
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_CONF74_octanol
S	-0.409566	-1.493953	1.025273
S	0.388736	1.485709	1.135977
S	-3.317185	0.290333	1.248918
S	3.296933	-0.281180	0.969290
P	-2.164151	-0.778659	0.137701
P	2.117083	0.960290	0.084492
O	-1.593112	-0.091432	-1.181458
O	-2.776549	-2.131010	-0.456818
O	1.547350	0.542479	-1.341308
O	2.698700	2.414905	-0.244449
C	0.038908	-0.051686	2.026520
C	-2.276904	0.975332	-1.864861
C	-3.795820	-2.903197	0.207488
C	2.321736	-0.208557	-2.302402
C	3.507236	3.142645	0.701345
C	-3.512256	0.501123	-2.589776
C	-3.253853	-3.736648	1.341954
C	1.745188	-1.591344	-2.459377
C	4.953887	3.118496	0.280490
H	-0.766967	0.186578	2.720596
H	0.910734	-0.352477	2.607780
H	-2.517319	1.765828	-1.151657
H	-1.540651	1.369089	-2.563492
H	-4.587280	-2.235943	0.554513
H	-4.213549	-3.537285	-0.573182
H	2.267428	0.352843	-3.234579
H	3.370391	-0.254830	-2.002874
H	3.115873	4.159363	0.710765
H	3.386916	2.734153	1.706803
H	-4.279894	0.145357	-1.901419
H	-3.937439	1.336098	-3.148079
H	-3.282326	-0.293645	-3.299294
H	-4.059334	-4.359093	1.733799
H	-2.453198	-4.398168	1.010545
H	-2.882556	-3.124301	2.163926
H	2.283367	-2.117546	-3.248543
H	1.842530	-2.170101	-1.541513
H	0.691745	-1.555547	-2.738424
H	5.541502	3.717303	0.976838
H	5.353736	2.105154	0.287553
H	5.087505	3.539557	-0.715672

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	1.812114
S1	P5	2.092367
S2	C11	1.810809
S2	P6	2.090184
S3	P5	1.925366
S4	P6	1.927735
P5	O8	1.599168
P5	O7	1.593282
P6	O10	1.600745
P6	O9	1.591247
O7	C12	1.439652
O8	C13	1.441003
O9	C14	1.444794
O10	C15	1.441479
C11	H21	1.090146
C11	H20	1.089929
C12	H22	1.091487
C12	C16	1.508798
C12	H23	1.088668
C13	H24	1.091816
C13	H25	1.089041
C13	C17	1.508437
C14	H27	1.091575
C14	H26	1.089529
C14	C18	1.506369
C15	H29	1.091920
C15	H28	1.089481
C15	C19	1.506818
C16	H32	1.089926
C16	H31	1.090718
C16	H30	1.090721
C17	H34	1.090178
C17	H35	1.090169
C17	H33	1.090770
C18	H38	1.090363
C18	H36	1.090554
C18	H37	1.089454
C19	H41	1.089718
C19	H40	1.089399
C19	H39	1.090304

Solvation input


CPCM Dielectric	-0.02068827Eh
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	-2932.92687737	Eh
Nuclear Repulsion	2752.15575276	Eh
Electronic Energy	-5685.08263013	Eh
One Electron Energy	-9528.02427564	Eh
Two Electron Energy	3842.94164551	Eh
Potential Energy	-5858.70185385	Eh
Kinetic Energy	2925.77497648	Eh
Virial Ratio	2.00244445
Dispersion correction	-0.022994830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16106	0.07375	-0.08730
y	-3.21579	3.32791	0.11213
z	-12.66818	11.74225	-0.92593
μ [Debye]			2.38108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92687737	Eh
Final Single Point Energy	-2932.9498722
CPCM Dielectric	-0.02068827	Eh
Nuclear Repulsion	2752.15575276	Eh
Dispersion correction	-0.022994830	Eh

Report data

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