Ethion_CONF158_water

Title:	Ethion_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384101
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_CONF158_water
S	-1.958054	-1.159106	1.313643
S	0.985857	-1.674787	0.719218
S	-1.453379	2.092148	0.441481
S	2.560346	1.238553	1.594017
P	-2.168708	0.390537	-0.087116
P	2.176563	-0.036307	0.202856
O	-1.537466	-0.118160	-1.455373
O	-3.741670	0.280213	-0.353975
O	3.431989	-0.797727	-0.438114
O	1.444201	0.516482	-1.102776
C	-0.242535	-0.937002	1.842583
C	-1.881369	-1.360624	-2.105768
C	-4.711962	1.137005	0.287814
C	4.657209	-1.027448	0.289015
C	1.766605	1.824258	-1.629665
C	-0.701444	-1.800710	-2.931618
C	-4.926778	0.793796	1.740263
C	4.518418	-2.080561	1.359964
C	1.005316	2.015277	-2.914687
H	-0.024729	0.118379	2.018698
H	-0.164092	-1.451179	2.799196
H	-2.134331	-2.119408	-1.362233
H	-2.759325	-1.187778	-2.728603
H	-4.401391	2.176507	0.172003
H	-5.625628	0.992828	-0.285358
H	5.371727	-1.338134	-0.470911
H	5.004583	-0.083476	0.712009
H	1.487259	2.578669	-0.893538
H	2.842529	1.894160	-1.802910
H	-0.976564	-2.692396	-3.494642
H	-0.403251	-1.032986	-3.646109
H	0.154369	-2.048405	-2.304778
H	-4.044040	0.998681	2.345808
H	-5.740532	1.408726	2.126024
H	-5.207690	-0.251071	1.871132
H	3.858460	-1.761400	2.166588
H	4.147654	-3.021999	0.955304
H	5.501369	-2.266831	1.793652
H	1.273948	1.265753	-3.659030
H	-0.071502	1.983433	-2.753049
H	1.251226	2.994868	-3.324543

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	1.808898
S1	P5	2.099499
S2	P6	2.090222
S2	C11	1.820775
S3	P5	1.920050
S4	P6	1.925587
P5	O7	1.590398
P5	O8	1.599248
P6	O10	1.595808
P6	O9	1.602092
O7	C12	1.443953
O8	C13	1.444802
O9	C14	1.443140
O10	C15	1.446318
C11	H21	1.088871
C11	H20	1.091918
C12	H22	1.092056
C12	H23	1.090232
C12	C16	1.505964
C13	C17	1.507828
C13	H24	1.091069
C13	H25	1.088163
C14	H27	1.091181
C14	H26	1.088370
C14	C18	1.508390
C15	H28	1.090437
C15	H29	1.092022
C15	C19	1.505766
C16	H30	1.089858
C16	H31	1.090329
C16	H32	1.089356
C17	H33	1.089903
C17	H34	1.090480
C17	H35	1.089856
C18	H38	1.090401
C18	H36	1.089977
C18	H37	1.089734
C19	H40	1.089347
C19	H39	1.089952
C19	H41	1.089978

Solvation input


CPCM Dielectric	-0.02576953Eh
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	-2932.91214930	Eh
Nuclear Repulsion	2784.28438101	Eh
Electronic Energy	-5717.19653031	Eh
One Electron Energy	-9592.81732313	Eh
Two Electron Energy	3875.62079283	Eh
Potential Energy	-5858.67759656	Eh
Kinetic Energy	2925.76544726	Eh
Virial Ratio	2.00244268
Dispersion correction	-0.025222540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20814	-0.35219	-0.56033
y	-3.23847	1.80259	-1.43588
z	-10.49726	9.79683	-0.70043
μ [Debye]			4.30332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.9121493	Eh
Final Single Point Energy	-2932.93737184
CPCM Dielectric	-0.02576953	Eh
Nuclear Repulsion	2784.28438101	Eh
Dispersion correction	-0.025222540	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License