Ethion_CONF244_gas

Title:	Ethion_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384186
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_CONF244_gas
S	-0.970645	0.264986	1.043223
S	1.157554	-1.300317	-0.535082
S	-3.907383	1.225551	-0.025775
S	2.713957	0.566096	1.856966
P	-2.691445	-0.255116	-0.023911
P	2.404570	0.299980	-0.023621
O	-2.211272	-0.863043	-1.417158
O	-3.168927	-1.638331	0.634410
O	3.689309	-0.007531	-0.930789
O	1.725158	1.507740	-0.813096
C	0.031969	-1.242948	0.885036
C	-2.257267	-0.105176	-2.635343
C	-3.728729	-1.629188	1.956340
C	4.856894	-0.655754	-0.409801
C	1.864469	2.871872	-0.393503
C	-1.199629	0.971240	-2.705134
C	-5.228177	-1.798497	1.897657
C	4.648010	-2.127745	-0.132631
C	3.249703	3.419464	-0.653830
H	0.618777	-1.314342	1.799925
H	-0.600329	-2.126520	0.809490
H	-2.111248	-0.845939	-3.420389
H	-3.254803	0.323468	-2.753450
H	-3.258149	-2.455237	2.491470
H	-3.465344	-0.708308	2.484027
H	5.616813	-0.509863	-1.176654
H	5.184012	-0.138685	0.495211
H	1.113546	3.412725	-0.967663
H	1.604123	2.953193	0.663986
H	-1.231585	1.435532	-3.691568
H	-1.374763	1.752329	-1.965541
H	-0.202582	0.565960	-2.548608
H	-5.630681	-1.848069	2.909957
H	-5.694317	-0.957088	1.387085
H	-5.502861	-2.717317	1.381167
H	5.600968	-2.576416	0.149070
H	3.950978	-2.287292	0.689160
H	4.273484	-2.653390	-1.010245
H	3.996657	2.933117	-0.026506
H	3.537617	3.297183	-1.697369
H	3.268487	4.484374	-0.420413

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	1.817725
S1	P5	2.090558
S2	C11	1.813000
S2	P6	2.092270
S3	P5	1.915955
S4	P6	1.924356
P5	O7	1.594139
P5	O8	1.604575
P6	O10	1.594853
P6	O9	1.602520
O7	C12	1.435428
O8	C13	1.435605
O9	C14	1.433484
O10	C15	1.433988
C11	H20	1.089249
C11	H21	1.089132
C12	H23	1.092137
C12	C16	1.510675
C12	H22	1.089196
C13	H25	1.093547
C13	H24	1.090948
C13	C17	1.510117
C14	C18	1.512354
C14	H26	1.089415
C14	H27	1.092435
C15	H29	1.092097
C15	C19	1.512118
C15	H28	1.089067
C16	H32	1.087591
C16	H30	1.090706
C16	H31	1.089848
C17	H34	1.089008
C17	H33	1.090513
C17	H35	1.089240
C18	H37	1.089334
C18	H36	1.090316
C18	H38	1.089394
C19	H41	1.090353
C19	H40	1.089413
C19	H39	1.089958

Total SCF energy

	Value	Units
Total Energy	-2932.90342126	Eh
Nuclear Repulsion	2724.74759680	Eh
Electronic Energy	-5657.65101806	Eh
One Electron Energy	-9471.62612442	Eh
Two Electron Energy	3813.97510636	Eh
Potential Energy	-5858.71719170	Eh
Kinetic Energy	2925.81377044	Eh
Virial Ratio	2.00242314
Dispersion correction	-0.023190709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.68088	-5.77608	0.90480
y	-0.35558	-0.23149	-0.58707
z	-4.32133	3.96554	-0.35578
μ [Debye]			2.88681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90342126	Eh
Final Single Point Energy	-2932.92661197
Nuclear Repulsion	2724.7475968	Eh
Dispersion correction	-0.023190709	Eh

Report data

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