Ethion_CONF259_octanol

Title:	Ethion_CONF259_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384132
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_CONF259_octanol
S	-0.861990	1.423018	0.997246
S	0.950651	-1.053580	1.175637
S	-2.870272	-1.311163	1.201362
S	3.097568	1.610299	1.018370
P	-2.213345	0.107907	0.075294
P	2.375348	0.062644	0.127820
O	-3.261434	1.167215	-0.502642
O	-1.503143	-0.313787	-1.285298
O	3.415351	-1.086758	-0.268851
O	1.653778	0.299741	-1.269725
C	0.054230	0.261546	2.039540
C	-4.224659	1.813212	0.356864
C	-1.409308	-1.672094	-1.756012
C	4.388570	-1.603244	0.657896
C	2.117016	1.283159	-2.222450
C	-5.581986	1.172217	0.212074
C	-2.622770	-2.056448	-2.563942
C	5.569774	-2.114569	-0.126525
C	1.162951	2.447931	-2.274039
H	0.745127	0.861311	2.632355
H	-0.628410	-0.246725	2.720632
H	-3.889925	1.791093	1.397238
H	-4.244854	2.856578	0.042862
H	-0.504281	-1.701062	-2.360979
H	-1.267399	-2.349051	-0.912316
H	4.695916	-0.817836	1.351978
H	3.926105	-2.404848	1.237604
H	3.127019	1.615729	-1.974927
H	2.165179	0.767163	-3.181124
H	-6.305307	1.727095	0.810387
H	-5.921503	1.188626	-0.823877
H	-5.576601	0.140258	0.561940
H	-3.529522	-2.040668	-1.958061
H	-2.762360	-1.395016	-3.419190
H	-2.494396	-3.071420	-2.942621
H	5.279590	-2.899000	-0.826128
H	6.055889	-1.312340	-0.682282
H	6.301526	-2.536972	0.562667
H	0.148359	2.121779	-2.503845
H	1.148374	2.993320	-1.331088
H	1.480716	3.135838	-3.058668

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	1.809656
S1	P5	2.098969
S2	C11	1.810927
S2	P6	2.091324
S3	P5	1.927003
S4	P6	1.926114
P5	O7	1.598322
P5	O8	1.591673
P6	O10	1.590601
P6	O9	1.600025
O7	C12	1.443560
O8	C13	1.440616
O9	C14	1.439713
O10	C15	1.445471
C11	H20	1.090177
C11	H21	1.090056
C12	H22	1.093121
C12	H23	1.089779
C12	C16	1.508037
C13	H25	1.090977
C13	C17	1.507637
C13	H24	1.088989
C14	H26	1.092281
C14	H27	1.092018
C14	C18	1.507320
C15	H28	1.091777
C15	H29	1.089783
C15	C19	1.506518
C16	H31	1.090291
C16	H30	1.090441
C16	H32	1.089667
C17	H35	1.090892
C17	H34	1.090150
C17	H33	1.090660
C18	H38	1.090354
C18	H36	1.090405
C18	H37	1.090296
C19	H41	1.090795
C19	H39	1.090221
C19	H40	1.089412

Solvation input


CPCM Dielectric	-0.02023038Eh
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	-2932.92750902	Eh
Nuclear Repulsion	2746.14724881	Eh
Electronic Energy	-5679.07475783	Eh
One Electron Energy	-9515.73523107	Eh
Two Electron Energy	3836.66047324	Eh
Potential Energy	-5858.68908580	Eh
Kinetic Energy	2925.76157678	Eh
Virial Ratio	2.00244925
Dispersion correction	-0.022594945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.63035	2.81178	0.18143
y	-2.65495	2.41725	-0.23770
z	-14.64403	13.88820	-0.75583
μ [Debye]			2.06606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92750902	Eh
Final Single Point Energy	-2932.95010396
CPCM Dielectric	-0.02023038	Eh
Nuclear Repulsion	2746.14724881	Eh
Dispersion correction	-0.022594945	Eh

Report data

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