Ethion_CONF282_gas

Title:	Ethion_CONF282_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384181
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_CONF282_gas
S	-0.993760	1.037691	1.200664
S	0.817675	-1.417238	0.915215
S	-3.022780	-1.685588	0.927164
S	2.823551	1.289843	1.286960
P	-2.331860	-0.113204	0.066508
P	2.248004	-0.107085	0.099546
O	-3.380942	1.021405	-0.351942
O	-1.576648	-0.306063	-1.320836
O	3.319495	-1.188792	-0.393500
O	1.685045	0.338714	-1.322276
C	-0.077909	-0.295158	2.016930
C	-4.359703	1.487250	0.584782
C	-1.449542	-1.572573	-1.981740
C	4.201471	-1.807751	0.555646
C	1.429912	1.714845	-1.647320
C	-5.244572	2.487230	-0.118017
C	-2.669147	-1.884606	-2.815836
C	5.568210	-1.166030	0.515134
C	0.847264	1.765733	-3.037608
H	0.620738	0.193313	2.695643
H	-0.767654	-0.920164	2.583871
H	-4.940423	0.639235	0.956002
H	-3.858884	1.947865	1.441646
H	-0.554392	-1.476681	-2.594655
H	-1.267244	-2.356926	-1.245234
H	3.781235	-1.758267	1.564233
H	4.249593	-2.860093	0.275227
H	0.736681	2.141402	-0.920754
H	2.363854	2.277162	-1.589111
H	-4.672890	3.341253	-0.479496
H	-5.760504	2.033880	-0.963651
H	-5.998160	2.857069	0.577025
H	-2.867529	-1.099183	-3.544576
H	-2.511771	-2.816683	-3.359295
H	-3.551728	-2.011285	-2.189417
H	5.999400	-1.217237	-0.483997
H	5.519513	-0.122406	0.821957
H	6.237959	-1.689411	1.198229
H	0.676341	2.806078	-3.315063
H	1.522746	1.329853	-3.773284
H	-0.108243	1.245518	-3.082584

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	2.097947
S1	C11	1.811508
S2	P6	2.104200
S2	C11	1.809671
S3	P5	1.921065
S4	P6	1.921618
P5	O7	1.600941
P5	O8	1.591309
P6	O10	1.592871
P6	O9	1.600399
O7	C12	1.432633
O8	C13	1.434224
O9	C14	1.435921
O10	C15	1.436831
C11	H20	1.089662
C11	H21	1.089864
C12	H23	1.094167
C12	H22	1.092781
C12	C16	1.508933
C13	H25	1.091276
C13	C17	1.510138
C13	H24	1.089107
C14	H27	1.090126
C14	C18	1.510438
C14	H26	1.093753
C15	H29	1.091713
C15	C19	1.508300
C15	H28	1.091063
C16	H32	1.089844
C16	H30	1.089423
C16	H31	1.089408
C17	H34	1.090359
C17	H33	1.089636
C17	H35	1.089678
C18	H37	1.088881
C18	H36	1.089408
C18	H38	1.090463
C19	H41	1.088871
C19	H39	1.090190
C19	H40	1.089719

Total SCF energy

	Value	Units
Total Energy	-2932.90563512	Eh
Nuclear Repulsion	2757.65978001	Eh
Electronic Energy	-5690.56541513	Eh
One Electron Energy	-9537.49297380	Eh
Two Electron Energy	3846.92755867	Eh
Potential Energy	-5858.72781514	Eh
Kinetic Energy	2925.82218002	Eh
Virial Ratio	2.00242101
Dispersion correction	-0.022651851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.78401	2.67325	-0.11076
y	3.65169	-3.54942	0.10226
z	-14.94390	14.43903	-0.50487
μ [Debye]			1.33925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90563512	Eh
Final Single Point Energy	-2932.92828697
Nuclear Repulsion	2757.65978001	Eh
Dispersion correction	-0.022651851	Eh

Report data

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