Ethion_CONF226_gas

Title:	Ethion_CONF226_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384190
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_CONF226_gas
S	-0.410609	-1.461164	0.610867
S	0.474392	1.483404	0.525970
S	-3.414224	0.010631	1.303568
S	3.289835	-0.357454	0.910251
P	-2.332866	-0.912667	0.006593
P	2.425909	1.012939	-0.127300
O	-2.032934	-0.139108	-1.357631
O	-2.901243	-2.311646	-0.529428
O	2.336345	0.839265	-1.706268
O	3.095203	2.462195	-0.149947
C	0.054337	0.035124	1.523453
C	-3.030179	0.684001	-1.985492
C	-3.760888	-3.148917	0.255272
C	1.516431	-0.139126	-2.359162
C	3.700232	3.006337	1.029051
C	-2.743071	2.144783	-1.735993
C	-3.016737	-3.902774	1.333779
C	2.133402	-1.519222	-2.366700
C	5.203044	2.864326	0.970473
H	-0.772993	0.335479	2.167387
H	0.908321	-0.246224	2.138939
H	-2.984544	0.443209	-3.047800
H	-4.029061	0.422303	-1.627883
H	-4.559855	-2.543659	0.689507
H	-4.208482	-3.836418	-0.461772
H	0.523892	-0.157710	-1.904008
H	1.403737	0.235980	-3.376088
H	3.401776	4.054266	1.058334
H	3.302293	2.525368	1.926804
H	-1.739295	2.412155	-2.063867
H	-3.456494	2.757673	-2.287812
H	-2.835847	2.384512	-0.677858
H	-3.700118	-4.595771	1.825310
H	-2.189901	-4.480521	0.921995
H	-2.621986	-3.230698	2.095116
H	1.519859	-2.175620	-2.984765
H	3.139378	-1.504261	-2.784571
H	2.181357	-1.948681	-1.368180
H	5.652318	3.353617	1.835163
H	5.497552	1.816003	0.983066
H	5.607653	3.329438	0.072203

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	1.813247
S1	P5	2.088317
S2	C11	1.808019
S2	P6	2.111047
S3	P5	1.924567
S4	P6	1.923761
P5	O7	1.596703
P5	O8	1.602346
P6	O10	1.596499
P6	O9	1.591014
O7	C12	1.437434
O8	C13	1.433794
O9	C14	1.433799
O10	C15	1.432546
C11	H21	1.089618
C11	H20	1.090568
C12	C16	1.509492
C12	H22	1.090212
C12	H23	1.092765
C13	H24	1.092358
C13	H25	1.089564
C13	C17	1.511701
C14	H26	1.092083
C14	H27	1.089744
C14	C18	1.511746
C15	H28	1.089995
C15	H29	1.093456
C15	C19	1.510643
C16	H32	1.088911
C16	H30	1.089291
C16	H31	1.090464
C17	H35	1.089563
C17	H33	1.090347
C17	H34	1.089502
C18	H36	1.090549
C18	H37	1.089416
C18	H38	1.088015
C19	H40	1.088979
C19	H41	1.089462
C19	H39	1.090386

Total SCF energy

	Value	Units
Total Energy	-2932.90418224	Eh
Nuclear Repulsion	2727.06205995	Eh
Electronic Energy	-5659.96624220	Eh
One Electron Energy	-9476.17792053	Eh
Two Electron Energy	3816.21167833	Eh
Potential Energy	-5858.71898199	Eh
Kinetic Energy	2925.81479974	Eh
Virial Ratio	2.00242305
Dispersion correction	-0.022903756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50702	-0.16959	-0.67661
y	-0.96791	0.91843	-0.04948
z	-6.33447	5.81614	-0.51834
μ [Debye]			2.17010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90418224	Eh
Final Single Point Energy	-2932.927086
Nuclear Repulsion	2727.06205995	Eh
Dispersion correction	-0.022903756	Eh

Report data

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