Ethion_CONF117_water

Title:	Ethion_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384107
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_CONF117_water
S	-0.940265	1.208654	1.058439
S	0.989938	-1.184329	1.188677
S	-3.048894	-1.472961	1.050068
S	2.954745	1.585396	1.319416
P	-2.190523	-0.099358	0.008832
P	2.349342	0.101400	0.250320
O	-3.132298	0.945436	-0.755281
O	-1.238931	-0.582055	-1.174368
O	3.447591	-0.961689	-0.224553
O	1.662932	0.444033	-1.144242
C	-0.035935	0.015166	2.078685
C	-4.435460	1.337753	-0.273602
C	-1.387482	-1.853284	-1.837415
C	4.370297	-1.554814	0.714833
C	1.810523	1.704262	-1.835254
C	-4.358479	2.345430	0.845107
C	-2.574041	-1.874680	-2.768150
C	5.586105	-2.021296	-0.040983
C	0.574817	1.958069	-2.658804
H	0.582583	0.605420	2.754751
H	-0.734986	-0.570130	2.675979
H	-4.934221	1.759726	-1.144064
H	-4.989034	0.448585	0.032825
H	-0.455873	-1.985757	-2.384396
H	-1.453377	-2.645171	-1.089685
H	4.644404	-0.820878	1.475522
H	3.873530	-2.389376	1.212720
H	1.962891	2.505128	-1.110403
H	2.698803	1.642487	-2.465303
H	-3.929230	1.920526	1.752467
H	-3.775244	3.220456	0.558227
H	-5.367972	2.681174	1.083661
H	-3.517582	-1.797267	-2.227201
H	-2.523607	-1.068044	-3.499677
H	-2.582846	-2.819440	-3.312205
H	6.109145	-1.188152	-0.509922
H	6.273767	-2.499382	0.656513
H	5.327685	-2.751441	-0.807931
H	0.388221	1.158174	-3.375578
H	-0.308472	2.086542	-2.034051
H	0.720708	2.879522	-3.223008

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	2.091821
S1	C11	1.811940
S2	P6	2.093225
S2	C11	1.811993
S3	P5	1.925554
S4	P6	1.926583
P5	O7	1.600751
P5	O8	1.593263
P6	O10	1.591653
P6	O9	1.600567
O7	C12	1.443661
O8	C13	1.441431
O9	C14	1.444171
O10	C15	1.444804
C11	H20	1.089968
C11	H21	1.089956
C12	H22	1.088360
C12	H23	1.091312
C12	C16	1.507597
C13	H25	1.091113
C13	C17	1.508194
C13	H24	1.088408
C14	H27	1.091404
C14	H26	1.091991
C14	C18	1.505673
C15	H28	1.090876
C15	H29	1.090788
C15	C19	1.506526
C16	H31	1.090015
C16	H30	1.090000
C16	H32	1.090279
C17	H34	1.090109
C17	H33	1.090362
C17	H35	1.090250
C18	H36	1.089772
C18	H37	1.089929
C18	H38	1.090001
C19	H40	1.089505
C19	H41	1.090269
C19	H39	1.090145

Solvation input


CPCM Dielectric	-0.02412841Eh
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	-2932.91266169	Eh
Nuclear Repulsion	2764.04026737	Eh
Electronic Energy	-5696.95292907	Eh
One Electron Energy	-9551.82873399	Eh
Two Electron Energy	3854.87580492	Eh
Potential Energy	-5858.68835421	Eh
Kinetic Energy	2925.77569252	Eh
Virial Ratio	2.00243934
Dispersion correction	-0.023170999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.38423	2.17232	-0.21191
y	0.19321	-0.34094	-0.14773
z	-15.38733	14.37442	-1.01290
μ [Debye]			2.65700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91266169	Eh
Final Single Point Energy	-2932.93583269
CPCM Dielectric	-0.02412841	Eh
Nuclear Repulsion	2764.04026737	Eh
Dispersion correction	-0.023170999	Eh

Report data

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