Prothiofos_CONF225_gas

Title:	Prothiofos_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394412
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF225_gas
Cl	-1.052622	2.552054	0.957570
Cl	-4.936773	-1.011152	0.003868
S	2.152284	-1.522504	-1.142455
S	1.655536	0.275071	1.721274
P	1.802093	0.299070	-0.187605
O	0.504059	0.926717	-0.978063
O	2.946294	1.183793	-0.852230
C	2.010720	-2.702317	0.243529
C	0.583269	-3.081304	0.589490
C	0.544135	-4.083614	1.734028
C	-0.756262	0.466230	-0.736662
C	3.398275	2.421139	-0.275721
C	-1.590634	1.132364	0.156190
C	-1.238445	-0.642050	-1.417255
C	2.489439	3.582433	-0.603971
C	-2.881138	0.679739	0.381539
C	-2.524770	-1.103483	-1.198863
C	-3.334559	-0.442837	-0.290137
H	2.533315	-2.282212	1.103223
H	2.579411	-3.571028	-0.094842
H	0.028461	-2.184258	0.869383
H	0.090417	-3.493955	-0.293568
H	0.984352	-3.662867	2.638849
H	-0.481543	-4.366425	1.968657
H	1.090278	-4.996638	1.491116
H	3.503446	2.299097	0.804926
H	4.391508	2.572473	-0.696058
H	-0.593921	-1.145089	-2.124273
H	2.344898	3.684717	-1.678650
H	1.513177	3.482578	-0.132734
H	2.942096	4.503853	-0.235804
H	-3.522045	1.202012	1.077256
H	-2.890840	-1.969196	-1.732012

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.716737
Cl2	C18	1.725257
S3	P5	2.086266
S3	C8	1.825637
S4	P5	1.914647
P5	O7	1.591747
P5	O6	1.644280
O6	C11	1.363353
O7	C12	1.437941
C8	C9	1.516884
C8	H19	1.090260
C8	H20	1.092045
C9	H21	1.091258
C9	C10	1.521882
C9	H22	1.092234
C10	H24	1.089517
C10	H25	1.091280
C10	H23	1.090651
C11	C14	1.387080
C11	C13	1.391796
C12	H26	1.092590
C12	C15	1.510740
C12	H27	1.089081
C13	C16	1.386020
C14	H28	1.080895
C14	C17	1.383925
C15	H29	1.089169
C15	H31	1.090624
C15	H30	1.088633
C16	H32	1.080534
C16	C18	1.384527
C17	H33	1.080608
C17	C18	1.384917

Total SCF energy

	Value	Units
Total Energy	-2636.99094046	Eh
Nuclear Repulsion	2167.93465259	Eh
Electronic Energy	-4804.92559304	Eh
One Electron Energy	-7947.57259326	Eh
Two Electron Energy	3142.64700021	Eh
Potential Energy	-5268.04745414	Eh
Kinetic Energy	2631.05651368	Eh
Virial Ratio	2.00225553
Dispersion correction	-0.019133361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.11425	-19.73571	0.37855
y	-11.65208	11.32979	-0.32229
z	1.50911	-1.87526	-0.36615
μ [Debye]			1.56941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99094046	Eh
Final Single Point Energy	-2637.01007382
Nuclear Repulsion	2167.93465259	Eh
Dispersion correction	-0.019133361	Eh

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