Prothiofos_CONF20_gas

Title:	Prothiofos_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394420
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_CONF20_gas
Cl	-1.079670	3.043134	-1.107877
Cl	-5.525074	0.403103	0.331134
S	1.519478	-1.982930	-1.119630
S	1.202857	-0.533907	1.961943
P	1.425703	-0.287843	0.074481
O	0.236798	0.515486	-0.703329
O	2.687568	0.565460	-0.393438
C	2.408913	-3.125355	-0.009376
C	3.885005	-2.809467	0.153582
C	4.587431	-3.871954	0.988272
C	-1.091715	0.435004	-0.424987
C	3.242175	1.615614	0.416488
C	-1.846829	1.591205	-0.597493
C	-1.722730	-0.730302	-0.015489
C	2.358459	2.839225	0.483568
C	-3.212637	1.584972	-0.370617
C	-3.086430	-0.743728	0.221384
C	-3.823970	0.413685	0.043143
H	2.267173	-4.104005	-0.473149
H	1.891852	-3.137627	0.951742
H	4.351196	-2.728818	-0.830405
H	3.997021	-1.835231	0.633114
H	4.513449	-4.857801	0.526235
H	5.646304	-3.641479	1.101143
H	4.156951	-3.940609	1.988200
H	3.445016	1.227977	1.417540
H	4.194834	1.846731	-0.057600
H	-1.154639	-1.641470	0.109413
H	2.890363	3.634476	1.006433
H	2.098376	3.200184	-0.509975
H	1.437857	2.644697	1.032289
H	-3.786852	2.489552	-0.510553
H	-3.568544	-1.656039	0.541886

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	1.719629
Cl2	C18	1.725342
S3	P5	2.075576
S3	C8	1.824526
S4	P5	1.916434
P5	O6	1.632122
P5	O7	1.593542
O6	C11	1.359742
O7	C12	1.437495
C8	H20	1.091444
C8	C9	1.518285
C8	H19	1.092214
C9	H22	1.091620
C9	H21	1.091819
C9	C10	1.522822
C10	H23	1.091259
C10	H24	1.089528
C10	H25	1.090817
C11	C13	1.391674
C11	C14	1.387014
C12	H26	1.092480
C12	C15	1.510853
C12	H27	1.088914
C13	C16	1.384537
C14	C17	1.384185
C14	H28	1.080997
C15	H29	1.090291
C15	H30	1.088606
C15	H31	1.089240
C16	C18	1.384499
C16	H32	1.080541
C17	C18	1.383958
C17	H33	1.080494

Total SCF energy

	Value	Units
Total Energy	-2636.99278924	Eh
Nuclear Repulsion	2111.27255231	Eh
Electronic Energy	-4748.26534155	Eh
One Electron Energy	-7834.06063931	Eh
Two Electron Energy	3085.79529776	Eh
Potential Energy	-5268.04697168	Eh
Kinetic Energy	2631.05418244	Eh
Virial Ratio	2.00225712
Dispersion correction	-0.017820978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.02202	-36.96728	1.05474
y	-16.11612	15.66376	-0.45236
z	7.37652	-7.39998	-0.02346
μ [Debye]			2.91770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99278924	Eh
Final Single Point Energy	-2637.01061022
Nuclear Repulsion	2111.27255231	Eh
Dispersion correction	-0.017820978	Eh

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