Ethion_CONF83_octanol

Title:	Ethion_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384114
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_CONF83_octanol
S	-0.971512	-0.057990	1.203066
S	0.603720	0.983648	-1.228318
S	-3.506858	-2.140093	1.211631
S	2.827005	1.646636	1.268821
P	-2.743414	-0.649131	0.270093
P	2.367070	0.505524	-0.214977
O	-3.628453	0.672882	0.126699
O	-2.405932	-0.822330	-1.279145
O	2.140911	-1.037857	0.121518
O	3.401789	0.424530	-1.430028
C	-0.467109	1.360465	0.183540
C	-4.541741	1.111879	1.149753
C	-2.107709	-2.103713	-1.868089
C	2.800852	-1.697114	1.222132
C	4.254418	1.518641	-1.823727
C	-3.857368	1.654955	2.381163
C	-0.757436	-2.650555	-1.472015
C	4.273391	-1.908852	0.973049
C	3.516318	2.601422	-2.572445
H	-1.335844	1.883231	-0.214896
H	0.047480	2.055525	0.847403
H	-5.135405	1.887077	0.667670
H	-5.212421	0.289582	1.407366
H	-2.903121	-2.806743	-1.614028
H	-2.151880	-1.924954	-2.941268
H	2.632700	-1.125146	2.136446
H	2.280239	-2.647915	1.321362
H	4.754246	1.922292	-0.940949
H	5.012342	1.059943	-2.456522
H	-4.617181	2.086511	3.034271
H	-3.341824	0.879558	2.947033
H	-3.142772	2.441271	2.135956
H	-0.581190	-3.570802	-2.030829
H	0.044814	-1.953734	-1.708386
H	-0.706839	-2.896605	-0.411145
H	4.823288	-0.967982	0.938787
H	4.688059	-2.500043	1.790196
H	4.450071	-2.452178	0.044683
H	4.242524	3.330084	-2.935009
H	2.984710	2.203976	-3.437415
H	2.806420	3.132903	-1.938808

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	2.087947
S1	C11	1.818205
S2	P6	2.089226
S2	C11	1.811632
S3	P5	1.921538
S4	P6	1.927520
P5	O8	1.595002
P5	O7	1.597365
P6	O10	1.597984
P6	O9	1.595745
O7	C12	1.439949
O8	C13	1.441435
O9	C14	1.442738
O10	C15	1.441893
C11	H20	1.089374
C11	H21	1.090240
C12	H23	1.091947
C12	C16	1.509857
C12	H22	1.088932
C13	C17	1.509685
C13	H25	1.088861
C13	H24	1.091549
C14	C18	1.508392
C14	H26	1.091509
C14	H27	1.088534
C15	H28	1.091815
C15	H29	1.088707
C15	C19	1.509233
C16	H31	1.089603
C16	H30	1.090920
C16	H32	1.090443
C17	H34	1.088594
C17	H33	1.090958
C17	H35	1.090204
C18	H37	1.090498
C18	H36	1.090320
C18	H38	1.090084
C19	H41	1.089919
C19	H39	1.090769
C19	H40	1.090295

Solvation input


CPCM Dielectric	-0.02101337Eh
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	-2932.92603007	Eh
Nuclear Repulsion	2718.63258741	Eh
Electronic Energy	-5651.55861748	Eh
One Electron Energy	-9460.16504204	Eh
Two Electron Energy	3808.60642456	Eh
Potential Energy	-5858.69318293	Eh
Kinetic Energy	2925.76715286	Eh
Virial Ratio	2.00244684
Dispersion correction	-0.023317026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.69508	-8.92311	0.77196
y	0.59711	0.11858	0.71569
z	-4.07590	3.07566	-1.00024
μ [Debye]			3.69097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92603007	Eh
Final Single Point Energy	-2932.9493471
CPCM Dielectric	-0.02101337	Eh
Nuclear Repulsion	2718.63258741	Eh
Dispersion correction	-0.023317026	Eh

Report data

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