Ethion_CONF105_water

Title:	Ethion_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384110
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_CONF105_water
S	-0.791246	1.257692	1.328802
S	1.019830	-1.219990	1.071063
S	-2.899199	-1.428757	1.292464
S	3.124468	1.469323	1.047293
P	-2.218242	0.095954	0.329187
P	2.270905	0.085741	0.016573
O	-3.199647	1.320420	0.033035
O	-1.622606	-0.223460	-1.120899
O	3.218443	-0.957864	-0.737552
O	1.317672	0.550749	-1.171470
C	0.169382	-0.036748	2.149133
C	-4.405637	1.126448	-0.744595
C	-1.407891	-1.546785	-1.649162
C	4.516970	-1.351764	-0.248638
C	1.438781	1.819555	-1.841338
C	-5.607294	0.969893	0.152358
C	-2.562723	-1.969169	-2.520435
C	4.435767	-2.331381	0.894842
C	2.607070	1.849950	-2.794496
H	0.894216	0.483904	2.774727
H	-0.474748	-0.632465	2.796174
H	-4.492528	2.014785	-1.367813
H	-4.302351	0.268944	-1.413458
H	-0.483134	-1.487020	-2.220436
H	-1.252858	-2.255189	-0.835519
H	5.009169	-1.800578	-1.109526
H	5.080539	-0.461104	0.034807
H	0.495769	1.940549	-2.371594
H	1.510633	2.615987	-1.099007
H	-6.502803	0.897760	-0.464751
H	-5.542528	0.066389	0.756345
H	-5.725551	1.826641	0.814702
H	-2.342670	-2.944026	-2.956181
H	-3.484001	-2.061927	-1.945550
H	-2.728001	-1.267287	-3.337505
H	3.846094	-3.209314	0.631536
H	5.444237	-2.667117	1.137719
H	4.012442	-1.881796	1.792814
H	3.561125	1.779316	-2.271309
H	2.548669	1.043181	-3.524938
H	2.598045	2.794756	-3.338311

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	1.808680
S1	P5	2.094083
S2	C11	1.812611
S2	P6	2.093340
S3	P5	1.927783
S4	P6	1.924903
P5	O7	1.596928
P5	O8	1.599862
P6	O9	1.598638
P6	O10	1.592587
O7	C12	1.448014
O8	C13	1.440956
O9	C14	1.442348
O10	C15	1.439882
C11	H20	1.089876
C11	H21	1.090158
C12	H23	1.092410
C12	H22	1.088620
C12	C16	1.507652
C13	H25	1.089902
C13	C17	1.507037
C13	H24	1.088624
C14	H27	1.091433
C14	H26	1.088495
C14	C18	1.507909
C15	H29	1.091110
C15	H28	1.088615
C15	C19	1.508089
C16	H31	1.088721
C16	H32	1.089358
C16	H30	1.089937
C17	H33	1.090250
C17	H35	1.089752
C17	H34	1.089885
C18	H36	1.089867
C18	H37	1.090284
C18	H38	1.089809
C19	H39	1.090383
C19	H41	1.090172
C19	H40	1.089877

Solvation input


CPCM Dielectric	-0.02409873Eh
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	-2932.91131044	Eh
Nuclear Repulsion	2768.17330152	Eh
Electronic Energy	-5701.08461196	Eh
One Electron Energy	-9559.84357787	Eh
Two Electron Energy	3858.75896591	Eh
Potential Energy	-5858.70031039	Eh
Kinetic Energy	2925.78899995	Eh
Virial Ratio	2.00243432
Dispersion correction	-0.023691979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22415	2.42490	0.20075
y	-4.61585	4.18323	-0.43262
z	-17.79271	15.89227	-1.90044
μ [Debye]			4.98032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91131044	Eh
Final Single Point Energy	-2932.93500241
CPCM Dielectric	-0.02409873	Eh
Nuclear Repulsion	2768.17330152	Eh
Dispersion correction	-0.023691979	Eh

Report data

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