Ethion_CONF3_water

Title:	Ethion_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384069
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_CONF3_water
S	-0.481579	-1.554871	0.946321
S	0.347260	1.419396	1.092082
S	-3.382612	0.247822	0.896364
S	3.244626	-0.366179	1.141196
P	-2.169575	-0.879355	-0.087906
P	2.080649	0.774867	0.116008
O	-1.510629	-0.270711	-1.403743
O	-2.762711	-2.256621	-0.647989
O	1.502431	0.186140	-1.248850
O	2.675166	2.170302	-0.392047
C	-0.111328	-0.101155	1.964199
C	-2.231528	0.613544	-2.292371
C	-3.846744	-2.967631	-0.016191
C	2.090538	-0.936196	-1.935709
C	3.708385	2.893842	0.309324
C	-1.723378	2.024042	-2.147062
C	-3.419103	-3.694445	1.233179
C	3.349180	-0.554718	-2.673310
C	3.188188	3.627378	1.519216
H	-0.978843	0.156420	2.571288
H	0.694397	-0.406406	2.631214
H	-2.056133	0.229971	-3.296584
H	-3.304616	0.561459	-2.100864
H	-4.659075	-2.270186	0.193707
H	-4.192948	-3.668123	-0.774085
H	2.277821	-1.740262	-1.222300
H	1.317449	-1.273208	-2.624176
H	4.508589	2.203608	0.581461
H	4.102910	3.590584	-0.428125
H	-1.926811	2.417704	-1.152268
H	-0.650970	2.082237	-2.332199
H	-2.224662	2.662293	-2.875040
H	-3.142872	-3.008454	2.033781
H	-4.255076	-4.297000	1.589211
H	-2.581846	-4.365079	1.042309
H	3.701546	-1.415545	-3.242744
H	3.172276	0.260423	-3.374600
H	4.147693	-0.262321	-1.990486
H	2.360817	4.289038	1.263832
H	2.861788	2.946130	2.304903
H	3.992102	4.240788	1.927094

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	1.812857
S1	P5	2.091716
S2	C11	1.811896
S2	P6	2.091118
S3	P5	1.926337
S4	P6	1.925575
P5	O7	1.592509
P5	O8	1.600739
P6	O10	1.599628
P6	O9	1.594921
O7	C12	1.446120
O8	C13	1.442162
O9	C14	1.441278
O10	C15	1.443251
C11	H21	1.089624
C11	H20	1.089717
C12	C16	1.506265
C12	H22	1.089190
C12	H23	1.091286
C13	H24	1.091040
C13	H25	1.088554
C13	C17	1.507336
C14	H26	1.091123
C14	C18	1.507899
C14	H27	1.088683
C15	H29	1.088545
C15	H28	1.091241
C15	C19	1.507488
C16	H30	1.089022
C16	H31	1.089826
C16	H32	1.090230
C17	H33	1.089886
C17	H34	1.090267
C17	H35	1.089578
C18	H38	1.090581
C18	H36	1.090615
C18	H37	1.089751
C19	H41	1.090373
C19	H39	1.089751
C19	H40	1.089927

Solvation input


CPCM Dielectric	-0.02372875Eh
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	-2932.91141044	Eh
Nuclear Repulsion	2775.27953285	Eh
Electronic Energy	-5708.19094329	Eh
One Electron Energy	-9574.50849972	Eh
Two Electron Energy	3866.31755643	Eh
Potential Energy	-5858.70159339	Eh
Kinetic Energy	2925.79018295	Eh
Virial Ratio	2.00243395
Dispersion correction	-0.023700323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.94465	-2.97874	-0.03409
y	2.86479	-2.94557	-0.08078
z	-9.61325	8.65508	-0.95817
μ [Debye]			2.44565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91141044	Eh
Final Single Point Energy	-2932.93511076
CPCM Dielectric	-0.02372875	Eh
Nuclear Repulsion	2775.27953285	Eh
Dispersion correction	-0.023700323	Eh

Report data

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