Ethion_CONF228_water

Title:	Ethion_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384085
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_CONF228_water
S	-1.004834	1.232200	1.089650
S	0.739700	-1.296369	1.319308
S	-3.279744	-1.312518	1.125974
S	2.888355	1.360417	1.256004
P	-2.360132	0.009605	0.070262
P	2.161804	-0.145880	0.298222
O	-3.253388	1.120161	-0.655552
O	-1.465007	-0.522710	-1.135498
O	3.117053	-1.381955	-0.032566
O	1.535709	0.196869	-1.133350
C	-0.186974	0.014463	2.153234
C	-4.537995	1.550081	-0.158048
C	-1.812194	-1.678460	-1.928042
C	4.316836	-1.195486	-0.823718
C	1.338871	1.524289	-1.659064
C	-4.428230	2.431151	1.060893
C	-0.559595	-2.193865	-2.587555
C	5.534164	-1.088998	0.059307
C	2.466234	1.904673	-2.584299
H	0.473686	0.587572	2.803885
H	-0.923467	-0.491925	2.777108
H	-4.986525	2.090649	-0.989458
H	-5.155842	0.673635	0.044916
H	-2.255706	-2.442334	-1.286981
H	-2.556396	-1.381728	-2.668874
H	4.374571	-2.069594	-1.470655
H	4.222734	-0.318925	-1.469095
H	0.387201	1.492834	-2.187135
H	1.244897	2.240500	-0.842539
H	-4.041228	1.890530	1.924755
H	-3.793721	3.297954	0.876522
H	-5.423281	2.794687	1.318891
H	-0.817579	-3.049945	-3.210728
H	-0.098214	-1.442655	-3.228826
H	0.171113	-2.524468	-1.849575
H	5.644791	-1.966510	0.696195
H	6.422087	-1.018814	-0.569364
H	5.497896	-0.200697	0.688950
H	3.416282	1.969407	-2.052826
H	2.571163	1.194474	-3.404620
H	2.258083	2.884301	-3.016244

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	1.811902
S1	P5	2.090627
S2	P6	2.094904
S2	C11	1.808988
S3	P5	1.925675
S4	P6	1.927214
P5	O8	1.593256
P5	O7	1.599390
P6	O10	1.599647
P6	O9	1.596810
O7	C12	1.443107
O8	C13	1.443753
O9	C14	1.449197
O10	C15	1.441237
C11	H21	1.089986
C11	H20	1.090079
C12	H22	1.088410
C12	H23	1.091369
C12	C16	1.508028
C13	H24	1.091405
C13	H25	1.091201
C13	C17	1.506520
C14	C18	1.507634
C14	H26	1.089002
C14	H27	1.092578
C15	H29	1.090185
C15	C19	1.507216
C15	H28	1.088818
C16	H31	1.089927
C16	H30	1.090091
C16	H32	1.090343
C17	H35	1.089884
C17	H33	1.089850
C17	H34	1.090146
C18	H38	1.089424
C18	H36	1.089905
C18	H37	1.090211
C19	H39	1.090525
C19	H40	1.090101
C19	H41	1.090676

Solvation input


CPCM Dielectric	-0.02467467Eh
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	-2932.91189404	Eh
Nuclear Repulsion	2773.93738932	Eh
Electronic Energy	-5706.84928336	Eh
One Electron Energy	-9571.42547075	Eh
Two Electron Energy	3864.57618739	Eh
Potential Energy	-5858.68047423	Eh
Kinetic Energy	2925.76858019	Eh
Virial Ratio	2.00244152
Dispersion correction	-0.024181525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.22016	-6.42632	-0.20616
y	3.80186	-3.32001	0.48185
z	-17.68249	15.71774	-1.96475
μ [Debye]			5.16863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91189404	Eh
Final Single Point Energy	-2932.93607557
CPCM Dielectric	-0.02467467	Eh
Nuclear Repulsion	2773.93738932	Eh
Dispersion correction	-0.024181525	Eh

Report data

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