Ethion_CONF91_gas

Title:	Ethion_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384164
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_CONF91_gas
S	-0.837948	1.402766	0.640935
S	1.138321	-0.930073	0.767776
S	-2.714633	-1.408624	1.034376
S	3.501331	1.375000	1.622395
P	-2.244324	0.058322	-0.118828
P	2.764784	0.293349	0.225514
O	-3.402372	1.084317	-0.530712
O	-1.670354	-0.328362	-1.559039
O	3.689812	-0.841810	-0.430522
O	2.305041	1.159926	-1.027533
C	0.145600	0.281731	1.670255
C	-4.306232	1.597502	0.459930
C	-1.965836	-1.590331	-2.176545
C	4.825784	-1.395629	0.246750
C	1.709774	0.607211	-2.209079
C	-5.631059	0.874315	0.401565
C	-3.393329	-1.679646	-2.664995
C	4.433859	-2.395482	1.310620
C	0.953785	1.704351	-2.916668
H	0.795450	0.911426	2.280654
H	-0.517958	-0.284966	2.322723
H	-3.867989	1.521641	1.458871
H	-4.423985	2.657681	0.235705
H	-1.264091	-1.659629	-3.007052
H	-1.741590	-2.397350	-1.475958
H	5.414671	-1.869569	-0.537807
H	5.422056	-0.588249	0.677060
H	2.500637	0.198734	-2.841961
H	1.031089	-0.205679	-1.941408
H	-6.326616	1.326093	1.109672
H	-6.073419	0.940920	-0.591912
H	-5.515913	-0.176384	0.664560
H	-4.099993	-1.686645	-1.835623
H	-3.640929	-0.851861	-3.328116
H	-3.527892	-2.609358	-3.218725
H	3.899070	-1.917529	2.130782
H	3.807125	-3.189137	0.905008
H	5.333154	-2.853792	1.723263
H	0.517883	1.310550	-3.834953
H	0.144176	2.081540	-2.294579
H	1.607919	2.534082	-3.182269

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	P5	2.088699
S1	C11	1.812067
S2	P6	2.106227
S2	C11	1.807881
S3	P5	1.924318
S4	P6	1.914092
P5	O7	1.601059
P5	O8	1.597865
P6	O10	1.591366
P6	O9	1.604570
O7	C12	1.435860
O8	C13	1.435684
O9	C14	1.433822
O10	C15	1.433837
C11	H20	1.091516
C11	H21	1.089573
C12	C16	1.510488
C12	H22	1.093478
C12	H23	1.090010
C13	C17	1.511389
C13	H24	1.089491
C13	H25	1.091965
C14	H27	1.092048
C14	H26	1.089466
C14	C18	1.511665
C15	H28	1.092180
C15	C19	1.508615
C15	H29	1.092269
C16	H32	1.089217
C16	H30	1.090559
C16	H31	1.089548
C17	H33	1.089624
C17	H34	1.089157
C17	H35	1.090453
C18	H38	1.090437
C18	H36	1.089543
C18	H37	1.089589
C19	H40	1.088454
C19	H41	1.089444
C19	H39	1.090109

Total SCF energy

	Value	Units
Total Energy	-2932.90528388	Eh
Nuclear Repulsion	2728.27693709	Eh
Electronic Energy	-5661.18222097	Eh
One Electron Energy	-9478.53514355	Eh
Two Electron Energy	3817.35292258	Eh
Potential Energy	-5858.71961123	Eh
Kinetic Energy	2925.81432735	Eh
Virial Ratio	2.00242358
Dispersion correction	-0.023114448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.15837	10.49327	-0.66509
y	-7.25098	6.59590	-0.65508
z	-13.53443	12.48322	-1.05121
μ [Debye]			3.57348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90528388	Eh
Final Single Point Energy	-2932.92839833
Nuclear Repulsion	2728.27693709	Eh
Dispersion correction	-0.023114448	Eh

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