Prothiofos_CONF230_gas

Title:	Prothiofos_CONF230_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394409
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_CONF230_gas
Cl	-0.908021	2.951738	-0.643944
Cl	-5.555667	0.443038	0.306865
S	1.626346	-2.201734	-0.706940
S	0.882283	-0.369715	2.085057
P	1.321542	-0.372735	0.222919
O	0.192448	0.259469	-0.778266
O	2.602116	0.467563	-0.226341
C	2.490708	-3.106753	0.625446
C	3.906605	-2.631536	0.904401
C	4.821901	-2.652898	-0.308484
C	-1.137896	0.269768	-0.489868
C	2.821608	1.798323	0.274388
C	-1.792315	1.493572	-0.417323
C	-1.858292	-0.898921	-0.301024
C	4.194669	2.239136	-0.168228
C	-3.154975	1.551991	-0.177704
C	-3.218637	-0.853230	-0.053311
C	-3.858387	0.373942	0.006288
H	2.488641	-4.140355	0.273304
H	1.869448	-3.057346	1.519948
H	3.875677	-1.630420	1.338997
H	4.309685	-3.282588	1.685498
H	4.865261	-3.645988	-0.758888
H	4.484175	-1.954566	-1.073366
H	5.837698	-2.373506	-0.030523
H	2.049532	2.462618	-0.119295
H	2.739808	1.794610	1.363901
H	-1.350862	-1.852913	-0.361160
H	4.969142	1.587494	0.234915
H	4.280097	2.246619	-1.254098
H	4.384682	3.250232	0.191288
H	-3.655385	2.508245	-0.127641
H	-3.775232	-1.767753	0.092472

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	1.720343
Cl2	C18	1.725074
S3	P5	2.074314
S3	C8	1.827959
S4	P5	1.913247
P5	O6	1.636125
P5	O7	1.596185
O6	C11	1.361284
O7	C12	1.438690
C8	H19	1.091944
C8	C9	1.519346
C8	H20	1.090201
C9	H21	1.091817
C9	H22	1.093826
C9	C10	1.519642
C10	H23	1.091316
C10	H24	1.089390
C10	H25	1.089571
C11	C13	1.389685
C11	C14	1.385809
C12	H26	1.091959
C12	H27	1.092586
C12	C15	1.508483
C13	C16	1.384800
C14	H28	1.082221
C14	C17	1.383470
C15	H31	1.089804
C15	H30	1.089251
C15	H29	1.089482
C16	C18	1.384356
C16	H32	1.080434
C17	H33	1.080464
C17	C18	1.385202

Total SCF energy

	Value	Units
Total Energy	-2636.99408961	Eh
Nuclear Repulsion	2115.81364621	Eh
Electronic Energy	-4752.80773582	Eh
One Electron Energy	-7843.21781972	Eh
Two Electron Energy	3090.41008390	Eh
Potential Energy	-5268.05005335	Eh
Kinetic Energy	2631.05596373	Eh
Virial Ratio	2.00225694
Dispersion correction	-0.017800055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.12523	-41.15202	0.97321
y	-13.35549	12.97287	-0.38262
z	2.23815	-2.37144	-0.13329
μ [Debye]			2.67953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99408961	Eh
Final Single Point Energy	-2637.01188967
Nuclear Repulsion	2115.81364621	Eh
Dispersion correction	-0.017800055	Eh

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