Ethion_CONF209_gas

Title:	Ethion_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384194
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_CONF209_gas
S	-0.606394	-1.394977	0.704038
S	0.328666	1.497476	1.009109
S	-3.641488	-0.148320	1.583403
S	3.151887	-0.395782	1.174488
P	-2.547028	-0.789357	0.150256
P	2.127751	0.873059	0.153099
O	-2.414985	0.254525	-1.039376
O	-2.984890	-2.130030	-0.615694
O	1.702675	0.417294	-1.316968
O	2.794934	2.296114	-0.154797
C	-0.165121	-0.045242	1.823004
C	-1.660030	0.018828	-2.234925
C	-3.507893	-3.251028	0.112514
C	2.447111	-0.559344	-2.057518
C	3.475196	3.024747	0.878658
C	-1.319633	1.353845	-2.849980
C	-5.015259	-3.285810	0.027748
C	3.769418	-0.024631	-2.557091
C	4.972336	2.892319	0.727726
H	-1.017203	0.198614	2.459634
H	0.656109	-0.408076	2.440185
H	-0.747646	-0.533221	-1.998798
H	-2.260574	-0.589326	-2.914615
H	-3.063858	-4.136477	-0.342840
H	-3.180228	-3.216690	1.155101
H	2.592035	-1.448737	-1.440659
H	1.796045	-0.827812	-2.889131
H	3.156744	4.061863	0.771999
H	3.155980	2.682933	1.867008
H	-0.764754	1.196365	-3.775198
H	-2.216861	1.923450	-3.089131
H	-0.697517	1.944290	-2.180022
H	-5.390744	-4.176486	0.532273
H	-5.452909	-2.412922	0.509773
H	-5.351854	-3.318694	-1.008067
H	4.241626	-0.768394	-3.199715
H	3.636633	0.888177	-3.136577
H	4.453811	0.180823	-1.734315
H	5.289488	1.860059	0.870014
H	5.301633	3.228718	-0.255072
H	5.472595	3.506008	1.477404

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	1.807925
S1	P5	2.107015
S2	C11	1.812796
S2	P6	2.087907
S3	P5	1.913813
S4	P6	1.924071
P5	O8	1.604932
P5	O7	1.588191
P6	O9	1.596718
P6	O10	1.601568
O7	C12	1.433474
O8	C13	1.435429
O9	C14	1.434023
O10	C15	1.435859
C11	H21	1.089486
C11	H20	1.091241
C12	H23	1.092009
C12	C16	1.508785
C12	H22	1.092226
C13	H24	1.090199
C13	C17	1.510148
C13	H25	1.093403
C14	H26	1.092034
C14	C18	1.511287
C14	H27	1.089744
C15	H29	1.093422
C15	C19	1.510545
C15	H28	1.090136
C16	H32	1.088346
C16	H30	1.090284
C16	H31	1.089340
C17	H35	1.089628
C17	H34	1.088953
C17	H33	1.090339
C18	H37	1.089337
C18	H38	1.089755
C18	H36	1.090472
C19	H39	1.089216
C19	H40	1.089721
C19	H41	1.090362

Total SCF energy

	Value	Units
Total Energy	-2932.90562744	Eh
Nuclear Repulsion	2724.40373880	Eh
Electronic Energy	-5657.30936624	Eh
One Electron Energy	-9470.75985090	Eh
Two Electron Energy	3813.45048466	Eh
Potential Energy	-5858.72017363	Eh
Kinetic Energy	2925.81454619	Eh
Virial Ratio	2.00242363
Dispersion correction	-0.023021796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.70850	-8.82856	0.87994
y	-0.35936	0.07263	-0.28673
z	-15.98504	14.89977	-1.08527
μ [Debye]			3.62537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90562744	Eh
Final Single Point Energy	-2932.92864924
Nuclear Repulsion	2724.4037388	Eh
Dispersion correction	-0.023021796	Eh

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