Ethion_CONF64_gas

Title:	Ethion_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384172
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_CONF64_gas
S	-1.079677	1.245417	0.747360
S	0.964495	-1.043819	0.655371
S	-3.122636	-1.486856	0.921083
S	3.285156	1.127467	1.861890
P	-2.486301	-0.014013	-0.143238
P	2.534217	0.313094	0.301548
O	-3.583871	1.052329	-0.618995
O	-1.783369	-0.383822	-1.529180
O	3.479444	-0.635906	-0.586155
O	1.979893	1.378093	-0.740436
C	-0.103483	0.018398	1.660424
C	-4.764665	1.330099	0.146028
C	-2.191624	-1.525036	-2.300618
C	4.642035	-1.278661	-0.043531
C	1.393350	1.037625	-2.005183
C	-4.485901	2.125695	1.401387
C	-1.200725	-2.653237	-2.143911
C	4.297164	-2.441275	0.859491
C	2.353537	1.349585	-3.128831
H	0.503071	0.576358	2.376169
H	-0.776462	-0.642997	2.206215
H	-5.406675	1.889906	-0.533113
H	-5.266054	0.390911	0.390820
H	-3.191594	-1.853200	-2.007502
H	-2.243582	-1.181193	-3.334064
H	5.205748	-1.613515	-0.913602
H	5.246706	-0.542618	0.490311
H	1.088318	-0.010959	-2.022989
H	0.483289	1.631304	-2.080290
H	-5.432552	2.398594	1.868613
H	-3.913557	1.548220	2.126336
H	-3.940483	3.043410	1.184077
H	-0.194536	-2.341676	-2.423044
H	-1.176718	-3.009770	-1.115407
H	-1.488723	-3.485316	-2.787262
H	3.786983	-2.107761	1.762600
H	3.665493	-3.170524	0.353178
H	5.214868	-2.945021	1.164572
H	3.247169	0.729647	-3.075183
H	1.868198	1.160603	-4.086887
H	2.657647	2.395523	-3.109384

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	1.814447
S1	P5	2.087563
S2	C11	1.810805
S2	P6	2.104859
S3	P5	1.925349
S4	P6	1.913578
P5	O7	1.602526
P5	O8	1.597406
P6	O10	1.589726
P6	O9	1.606883
O7	C12	1.434117
O8	C13	1.436718
O9	C14	1.434989
O10	C15	1.435108
C11	H20	1.091567
C11	H21	1.090061
C12	H22	1.089400
C12	H23	1.092423
C12	C16	1.512154
C13	H24	1.092496
C13	H25	1.090384
C13	C17	1.509727
C14	H27	1.091959
C14	H26	1.089460
C14	C18	1.511971
C15	H29	1.089177
C15	C19	1.510584
C15	H28	1.092195
C16	H32	1.089452
C16	H30	1.090377
C16	H31	1.089315
C17	H35	1.090504
C17	H33	1.089680
C17	H34	1.088812
C18	H38	1.090420
C18	H36	1.089551
C18	H37	1.089571
C19	H41	1.089425
C19	H40	1.090477
C19	H39	1.088935

Total SCF energy

	Value	Units
Total Energy	-2932.90287627	Eh
Nuclear Repulsion	2738.92778464	Eh
Electronic Energy	-5671.83066091	Eh
One Electron Energy	-9499.87672092	Eh
Two Electron Energy	3828.04606001	Eh
Potential Energy	-5858.70869523	Eh
Kinetic Energy	2925.80581897	Eh
Virial Ratio	2.00242568
Dispersion correction	-0.023398677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28260	-0.18462	-0.46722
y	-6.70154	6.17957	-0.52197
z	-13.19330	11.88955	-1.30375
μ [Debye]			3.76196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90287627	Eh
Final Single Point Energy	-2932.92627494
Nuclear Repulsion	2738.92778464	Eh
Dispersion correction	-0.023398677	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License