Ethion_CONF44_water

Title:	Ethion_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384065
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_CONF44_water
S	-0.355299	-1.520390	1.000094
S	0.344243	1.486034	1.108485
S	-3.381132	0.048670	1.186161
S	3.324179	-0.170501	0.972679
P	-2.137606	-0.926570	0.085043
P	2.068202	0.962373	0.049206
O	-1.594211	-0.185548	-1.217723
O	-2.640728	-2.318555	-0.524384
O	1.446331	0.408461	-1.308202
O	2.603758	2.397475	-0.417673
C	0.018881	-0.057286	2.000549
C	-2.401530	0.711051	-2.011443
C	-3.622650	-3.159091	0.116290
C	2.249560	-0.277454	-2.295852
C	3.638384	3.119234	0.282897
C	-1.487688	1.683798	-2.709379
C	-3.053766	-3.936108	1.276753
C	1.824879	-1.719613	-2.383930
C	3.157364	3.717461	1.580436
H	-0.813631	0.158617	2.669928
H	0.883722	-0.326820	2.606485
H	-2.973769	0.118149	-2.726526
H	-3.106282	1.238931	-1.366411
H	-4.471117	-2.548098	0.429353
H	-3.964452	-3.829453	-0.670151
H	2.082496	0.245714	-3.236858
H	3.311521	-0.195841	-2.055913
H	4.489783	2.456529	0.446701
H	3.947889	3.897153	-0.412460
H	-0.935289	2.293645	-1.994629
H	-0.778320	1.178870	-3.365275
H	-2.090669	2.352709	-3.323736
H	-2.185528	-4.524931	0.980216
H	-2.769535	-3.288838	2.106471
H	-3.815084	-4.625822	1.642427
H	0.760316	-1.807552	-2.602334
H	2.375357	-2.207860	-3.188609
H	2.034658	-2.252537	-1.457016
H	3.957368	4.327836	2.000848
H	2.290070	4.360523	1.430920
H	2.904366	2.954793	2.317055

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	1.811517
S1	P5	2.089631
S2	C11	1.812036
S2	P6	2.090054
S3	P5	1.926113
S4	P6	1.927092
P5	O7	1.594237
P5	O8	1.600673
P6	O10	1.601348
P6	O9	1.592513
O7	C12	1.444176
O8	C13	1.442614
O9	C14	1.446067
O10	C15	1.442978
C11	H21	1.089843
C11	H20	1.089843
C12	H23	1.091512
C12	C16	1.506140
C12	H22	1.091024
C13	H24	1.091429
C13	H25	1.088441
C13	C17	1.507998
C14	H27	1.091784
C14	H26	1.089545
C14	C18	1.505966
C15	H29	1.088335
C15	H28	1.091279
C15	C19	1.507602
C16	H31	1.090117
C16	H32	1.090166
C16	H30	1.089920
C17	H33	1.090176
C17	H34	1.090036
C17	H35	1.090426
C18	H36	1.090288
C18	H37	1.090376
C18	H38	1.089580
C19	H39	1.090555
C19	H40	1.089992
C19	H41	1.090082

Solvation input


CPCM Dielectric	-0.02486547Eh
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	-2932.91257065	Eh
Nuclear Repulsion	2774.54933085	Eh
Electronic Energy	-5707.46190150	Eh
One Electron Energy	-9573.16173212	Eh
Two Electron Energy	3865.69983063	Eh
Potential Energy	-5858.68465379	Eh
Kinetic Energy	2925.77208314	Eh
Virial Ratio	2.00244055
Dispersion correction	-0.023952003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23550	-1.17975	0.05575
y	-0.13824	0.25915	0.12091
z	-10.72509	9.63428	-1.09081
μ [Debye]			2.79320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91257065	Eh
Final Single Point Energy	-2932.93652265
CPCM Dielectric	-0.02486547	Eh
Nuclear Repulsion	2774.54933085	Eh
Dispersion correction	-0.023952003	Eh

Report data

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