Ethion_CONF179_water

Title:	Ethion_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384095
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_water
S	-1.005089	1.416788	0.894108
S	0.969498	-0.847137	1.622831
S	-2.916124	-1.385656	1.288091
S	3.014220	1.864972	1.273322
P	-2.195133	-0.086080	0.063792
P	2.337771	0.253471	0.471470
O	-3.243344	0.795860	-0.764099
O	-1.258714	-0.639457	-1.100145
O	3.468977	-0.844880	0.228356
O	1.584298	0.414815	-0.926488
C	-0.126298	0.484417	2.174767
C	-4.585220	1.064012	-0.305713
C	-1.618042	-1.812279	-1.867314
C	3.245404	-2.094865	-0.471418
C	1.507353	1.643591	-1.674653
C	-4.629520	2.066594	0.819571
C	-0.599796	-2.899478	-1.641256
C	3.575816	-1.987552	-1.938558
C	2.730755	1.859921	-2.528135
H	0.439723	1.224749	2.740103
H	-0.842686	0.015823	2.849410
H	-5.104553	1.442511	-1.184218
H	-5.059575	0.125567	-0.013933
H	-2.619176	-2.157352	-1.601444
H	-1.641049	-1.500183	-2.910792
H	3.900303	-2.811275	0.020750
H	2.218652	-2.440226	-0.328089
H	0.611800	1.543532	-2.285450
H	1.353904	2.479154	-0.990690
H	-4.135628	2.999468	0.548785
H	-5.672322	2.293077	1.043337
H	-4.173785	1.679875	1.731123
H	-0.605077	-3.241046	-0.606543
H	-0.838197	-3.751092	-2.278708
H	0.406053	-2.562987	-1.895397
H	4.582772	-1.601101	-2.094463
H	3.532018	-2.984578	-2.377429
H	2.871804	-1.357568	-2.478668
H	2.891254	1.034805	-3.222012
H	2.594288	2.768337	-3.116032
H	3.627819	1.988445	-1.921967

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	1.811540
S1	P5	2.089077
S2	P6	2.099795
S2	C11	1.810646
S3	P5	1.925522
S4	P6	1.922885
P5	O8	1.593065
P5	O7	1.600615
P6	O10	1.596258
P6	O9	1.595339
O7	C12	1.443140
O8	C13	1.446781
O9	C14	1.449873
O10	C15	1.440681
C11	H21	1.089924
C11	H20	1.089989
C12	H23	1.091250
C12	C16	1.507779
C12	H22	1.088457
C13	C17	1.506628
C13	H25	1.089394
C13	H24	1.091802
C14	H27	1.092720
C14	C18	1.507710
C14	H26	1.088285
C15	H29	1.090650
C15	C19	1.507296
C15	H28	1.088623
C16	H31	1.090322
C16	H32	1.090033
C16	H30	1.089729
C17	H35	1.090663
C17	H34	1.090150
C17	H33	1.089646
C18	H37	1.090223
C18	H36	1.089776
C18	H38	1.088224
C19	H41	1.090267
C19	H39	1.089973
C19	H40	1.090626

Solvation input


CPCM Dielectric	-0.02727619Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2932.91001449	Eh
Nuclear Repulsion	2795.08292402	Eh
Electronic Energy	-5727.99293851	Eh
One Electron Energy	-9613.27284664	Eh
Two Electron Energy	3885.27990813	Eh
Potential Energy	-5858.68373833	Eh
Kinetic Energy	2925.77372384	Eh
Virial Ratio	2.00243911
Dispersion correction	-0.025193967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.04993	0.72942	-1.32050
y	-5.16103	4.43269	-0.72834
z	-21.17358	18.93111	-2.24247
μ [Debye]			6.86891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91001449	Eh
Final Single Point Energy	-2932.93520846
CPCM Dielectric	-0.02727619	Eh
Nuclear Repulsion	2795.08292402	Eh
Dispersion correction	-0.025193967	Eh

Report data

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