Ethion_CONF61_gas

Title:	Ethion_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384173
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_CONF61_gas
S	-0.171623	-1.570266	0.691498
S	0.449590	1.391431	1.236664
S	-3.138369	-0.010558	1.186069
S	3.445127	-0.205063	0.996605
P	-2.073144	-1.032638	-0.043180
P	2.186294	0.974247	0.146205
O	-1.847938	-0.426087	-1.498256
O	-2.589529	-2.473543	-0.502555
O	1.603883	0.525764	-1.271031
O	2.681924	2.458650	-0.187256
C	0.128295	-0.263293	1.903786
C	-1.892212	0.988418	-1.742670
C	-3.039020	-3.421352	0.476344
C	2.142890	-0.565300	-2.028794
C	3.691457	3.127265	0.578912
C	-1.511452	1.222433	-3.183084
C	-4.547497	-3.440537	0.555306
C	3.378076	-0.157231	-2.797228
C	3.186537	3.617634	1.916813
H	-0.737549	-0.157196	2.557019
H	0.989429	-0.591461	2.485611
H	-2.899750	1.353438	-1.534540
H	-1.203639	1.505988	-1.073229
H	-2.647182	-4.386955	0.156482
H	-2.603382	-3.202124	1.455536
H	2.353768	-1.405486	-1.364614
H	1.335942	-0.863463	-2.696887
H	4.548135	2.462279	0.710271
H	4.004601	3.962134	-0.047057
H	-2.176462	0.694519	-3.865805
H	-1.577761	2.287577	-3.404463
H	-0.487452	0.906139	-3.376564
H	-4.866032	-4.213477	1.255589
H	-4.933748	-2.484931	0.906258
H	-4.991438	-3.661774	-0.414545
H	3.701525	-0.980822	-3.434488
H	3.184639	0.706051	-3.433293
H	4.200747	0.081804	-2.123279
H	2.301375	4.243325	1.806284
H	2.943460	2.791670	2.584249
H	3.963167	4.214439	2.396207

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	1.807698
S1	P5	2.108217
S2	C11	1.812841
S2	P6	2.092674
S3	P5	1.921043
S4	P6	1.923178
P5	O7	1.592441
P5	O8	1.598088
P6	O10	1.600093
P6	O9	1.596527
O7	C12	1.436149
O8	C13	1.434792
O9	C14	1.433581
O10	C15	1.432905
C11	H21	1.089847
C11	H20	1.089796
C12	H23	1.090946
C12	H22	1.091646
C12	C16	1.508156
C13	C17	1.510664
C13	H24	1.090063
C13	H25	1.093919
C14	H26	1.091566
C14	C18	1.510859
C14	H27	1.089227
C15	H29	1.089451
C15	H28	1.092410
C15	C19	1.511749
C16	H32	1.089060
C16	H31	1.089925
C16	H30	1.089513
C17	H34	1.088825
C17	H33	1.090549
C17	H35	1.089330
C18	H38	1.090015
C18	H36	1.090423
C18	H37	1.089611
C19	H41	1.090481
C19	H39	1.089595
C19	H40	1.089391

Total SCF energy

	Value	Units
Total Energy	-2932.90451120	Eh
Nuclear Repulsion	2757.72724054	Eh
Electronic Energy	-5690.63175173	Eh
One Electron Energy	-9537.60298244	Eh
Two Electron Energy	3846.97123071	Eh
Potential Energy	-5858.73096978	Eh
Kinetic Energy	2925.82645858	Eh
Virial Ratio	2.00241916
Dispersion correction	-0.023102911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.92117	-1.56509	0.35608
y	2.95386	-2.82682	0.12703
z	-10.91242	10.45842	-0.45401
μ [Debye]			1.50171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.9045112	Eh
Final Single Point Energy	-2932.92761411
Nuclear Repulsion	2757.72724054	Eh
Dispersion correction	-0.023102911	Eh

Report data

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