Ethion_CONF68_octanol

Title:	Ethion_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384121
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_CONF68_octanol
S	-0.611180	-1.615077	0.618513
S	0.686471	1.147617	0.979551
S	-3.358747	0.272184	1.350654
S	3.385788	-0.909250	1.179894
P	-2.377044	-0.682007	-0.006160
P	2.467005	0.412589	0.130883
O	-1.879491	0.171759	-1.259592
O	-3.116342	-1.905357	-0.724027
O	2.138497	-0.116847	-1.330508
O	3.198132	1.800912	-0.172673
C	0.038111	-0.356880	1.747777
C	-2.542598	1.376367	-1.696055
C	-4.144740	-2.690710	-0.083935
C	1.482309	0.676409	-2.345682
C	3.808575	2.589514	0.873564
C	-3.860222	1.098814	-2.375486
C	-3.601881	-3.648013	0.947113
C	2.468374	1.088656	-3.408952
C	5.306722	2.422164	0.861454
H	-0.744725	-0.039040	2.437511
H	0.822504	-0.843002	2.329358
H	-2.669008	2.047070	-0.844087
H	-1.839058	1.840646	-2.385615
H	-4.886764	-2.021211	0.355593
H	-4.621761	-3.229993	-0.900735
H	0.703204	0.037716	-2.759683
H	0.994374	1.548390	-1.904923
H	3.523316	3.621531	0.668609
H	3.392741	2.321507	1.849009
H	-4.601994	0.696929	-1.684415
H	-4.256178	2.034192	-2.773320
H	-3.744926	0.404525	-3.208050
H	-2.830730	-4.297083	0.531677
H	-3.193683	-3.131745	1.816159
H	-4.418088	-4.281993	1.295897
H	1.934955	1.610935	-4.204226
H	3.230997	1.763022	-3.020058
H	2.961705	0.223900	-3.853360
H	5.732410	2.688290	-0.107397
H	5.744886	3.082544	1.611203
H	5.598092	1.399462	1.103190

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	1.811043
S1	P5	2.092633
S2	C11	1.809434
S2	P6	2.104948
S3	P5	1.927476
S4	P6	1.921417
P5	O8	1.599525
P5	O7	1.596110
P6	O9	1.588674
P6	O10	1.598166
O7	C12	1.442668
O8	C13	1.443641
O9	C14	1.445827
O10	C15	1.445388
C11	H21	1.090790
C11	H20	1.090682
C12	H22	1.091637
C12	H23	1.089044
C12	C16	1.508242
C13	H24	1.091794
C13	H25	1.088824
C13	C17	1.508040
C14	H27	1.092108
C14	H26	1.089188
C14	C18	1.507586
C15	H28	1.090155
C15	C19	1.507514
C15	H29	1.093727
C16	H32	1.090180
C16	H31	1.090864
C16	H30	1.090558
C17	H33	1.090208
C17	H34	1.090137
C17	H35	1.090768
C18	H38	1.090265
C18	H37	1.089771
C18	H36	1.090767
C19	H40	1.090969
C19	H39	1.091195
C19	H41	1.090528

Solvation input


CPCM Dielectric	-0.02265277Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2932.92837023	Eh
Nuclear Repulsion	2708.36012051	Eh
Electronic Energy	-5641.28849074	Eh
One Electron Energy	-9439.67312474	Eh
Two Electron Energy	3798.38463400	Eh
Potential Energy	-5858.65683642	Eh
Kinetic Energy	2925.72846619	Eh
Virial Ratio	2.00246089
Dispersion correction	-0.022363769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.84343	1.82799	-1.01543
y	7.59474	-6.15516	1.43958
z	-13.12857	12.01679	-1.11178
μ [Debye]			5.29497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92837023	Eh
Final Single Point Energy	-2932.950734
CPCM Dielectric	-0.02265277	Eh
Nuclear Repulsion	2708.36012051	Eh
Dispersion correction	-0.022363769	Eh

Report data

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