Ethion_CONF49_gas

Title:	Ethion_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384176
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_CONF49_gas
S	-0.310446	-1.515576	1.006838
S	0.303532	1.514865	0.998723
S	-3.355226	0.022006	1.097834
S	3.353594	-0.013741	1.099837
P	-2.093680	-0.986769	0.054224
P	2.090985	0.989633	0.052267
O	-1.548285	-0.314175	-1.281559
O	-2.589864	-2.415754	-0.480140
O	1.551421	0.313518	-1.284045
O	2.584083	2.419220	-0.483615
C	-0.001759	0.001815	1.949429
C	-2.341740	0.548022	-2.105245
C	-3.594167	-3.184349	0.191765
C	2.352538	-0.539663	-2.109919
C	3.582470	3.193934	0.189917
C	-1.428554	1.549295	-2.769980
C	-3.076116	-3.858805	1.441484
C	1.463451	-1.599594	-2.714147
C	3.054929	3.874533	1.432353
H	-0.863949	0.222426	2.578809
H	0.862253	-0.215654	2.577418
H	-2.864203	-0.063804	-2.844971
H	-3.093196	1.056281	-1.495937
H	-4.447242	-2.543689	0.426270
H	-3.916837	-3.922120	-0.542471
H	2.821442	0.073273	-2.883565
H	3.146295	-0.997070	-1.514029
H	4.435474	2.556546	0.433508
H	3.908123	3.928131	-0.546591
H	-0.921466	2.165348	-2.029563
H	-0.671598	1.059568	-3.381152
H	-2.015752	2.201489	-3.416697
H	-2.816387	-3.132188	2.210699
H	-3.851422	-4.508963	1.847418
H	-2.198365	-4.469592	1.233603
H	2.055604	-2.240762	-3.367267
H	1.014697	-2.218475	-1.939205
H	0.660898	-1.161807	-3.305968
H	3.825840	4.529387	1.839035
H	2.176744	4.481545	1.215388
H	2.792389	3.151915	2.204341

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	1.812799
S1	P5	2.089745
S2	C11	1.812833
S2	P6	2.089650
S3	P5	1.923083
S4	P6	1.923108
P5	O7	1.591903
P5	O8	1.604288
P6	O10	1.604380
P6	O9	1.591851
O7	C12	1.432276
O8	C13	1.432068
O9	C14	1.432402
O10	C15	1.431993
C11	H21	1.090037
C11	H20	1.090028
C12	H23	1.092826
C12	C16	1.509413
C12	H22	1.092929
C13	H24	1.092325
C13	H25	1.089736
C13	C17	1.511643
C14	H26	1.092744
C14	C18	1.509643
C14	H27	1.092866
C15	H29	1.089743
C15	H28	1.092344
C15	C19	1.511675
C16	H31	1.089195
C16	H32	1.090138
C16	H30	1.088520
C17	H33	1.089552
C17	H34	1.090223
C17	H35	1.089368
C18	H37	1.088544
C18	H36	1.090095
C18	H38	1.089037
C19	H39	1.090196
C19	H40	1.089379
C19	H41	1.089527

Total SCF energy

	Value	Units
Total Energy	-2932.90336707	Eh
Nuclear Repulsion	2778.26376511	Eh
Electronic Energy	-5711.16713218	Eh
One Electron Energy	-9579.05053318	Eh
Two Electron Energy	3867.88340100	Eh
Potential Energy	-5858.72747379	Eh
Kinetic Energy	2925.82410672	Eh
Virial Ratio	2.00241958
Dispersion correction	-0.023997160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05064	-0.04925	0.00138
y	-0.05527	0.05789	0.00262
z	-11.13071	10.29668	-0.83403
μ [Debye]			2.11995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90336707	Eh
Final Single Point Energy	-2932.92736424
Nuclear Repulsion	2778.26376511	Eh
Dispersion correction	-0.023997160	Eh

Report data

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