Ethion_CONF270_water

Title:	Ethion_CONF270_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384074
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_CONF270_water
S	-0.709129	-1.309271	1.381576
S	0.323970	1.582232	1.010697
S	-3.711044	0.323818	1.434267
S	3.070325	-0.431141	1.113476
P	-2.445788	-0.680321	0.393392
P	1.915958	0.656921	0.023253
O	-1.865452	0.045319	-0.904210
O	-3.027022	-2.080032	-0.104735
O	1.187302	-0.069112	-1.196682
O	2.577354	1.918148	-0.708027
C	-0.178098	0.251171	2.134069
C	-2.459765	1.208672	-1.511815
C	-2.342296	-2.958508	-1.032826
C	1.770451	-1.196265	-1.882539
C	3.714516	2.629493	-0.173785
C	-1.545919	1.675659	-2.615349
C	-1.949922	-4.242036	-0.347638
C	2.981843	-0.815318	-2.697128
C	3.378974	3.453864	1.043843
H	-0.980574	0.661875	2.747659
H	0.651252	-0.009177	2.791540
H	-3.444786	0.950272	-1.903559
H	-2.587124	1.985165	-0.756721
H	-3.048924	-3.148039	-1.839702
H	-1.470724	-2.466363	-1.468798
H	2.011027	-1.973277	-1.154855
H	0.971060	-1.569104	-2.520595
H	4.512064	1.917011	0.043166
H	4.045405	3.265001	-0.992896
H	-0.575151	1.987422	-2.231133
H	-1.394127	0.901418	-3.367602
H	-2.002008	2.533797	-3.108590
H	-1.529154	-4.920494	-1.090247
H	-1.193574	-4.084774	0.421832
H	-2.810516	-4.734667	0.104351
H	3.308836	-1.683550	-3.269849
H	2.755369	-0.015549	-3.401699
H	3.817593	-0.504755	-2.069243
H	3.119189	2.834470	1.902174
H	4.255506	4.042367	1.316384
H	2.559522	4.145687	0.850069

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	1.811965
S1	P5	2.094772
S2	C11	1.812667
S2	P6	2.089419
S3	P5	1.921611
S4	P6	1.924845
P5	O7	1.595968
P5	O8	1.595354
P6	O10	1.600909
P6	O9	1.595715
O7	C12	1.440757
O8	C13	1.449801
O9	C14	1.442545
O10	C15	1.443802
C11	H21	1.089895
C11	H20	1.090476
C12	H22	1.091100
C12	H23	1.090563
C12	C16	1.506977
C13	C17	1.506945
C13	H24	1.089171
C13	H25	1.091749
C14	H26	1.091397
C14	C18	1.508690
C14	H27	1.088646
C15	H29	1.088256
C15	H28	1.091229
C15	C19	1.508242
C16	H31	1.090126
C16	H32	1.089819
C16	H30	1.089591
C17	H33	1.090330
C17	H34	1.090357
C17	H35	1.089771
C18	H38	1.090489
C18	H36	1.090303
C18	H37	1.089652
C19	H41	1.089802
C19	H40	1.090377
C19	H39	1.089894

Solvation input


CPCM Dielectric	-0.02788402Eh
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	-2932.91061575	Eh
Nuclear Repulsion	2792.09598841	Eh
Electronic Energy	-5725.00660416	Eh
One Electron Energy	-9607.27132291	Eh
Two Electron Energy	3882.26471875	Eh
Potential Energy	-5858.68376115	Eh
Kinetic Energy	2925.77314541	Eh
Virial Ratio	2.00243952
Dispersion correction	-0.024475036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.55142	-10.08150	1.46992
y	0.03245	0.03058	0.06303
z	-19.38147	17.14158	-2.23989
μ [Debye]			6.81172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91061575	Eh
Final Single Point Energy	-2932.93509078
CPCM Dielectric	-0.02788402	Eh
Nuclear Repulsion	2792.09598841	Eh
Dispersion correction	-0.024475036	Eh

Report data

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