Prothiofos_CONF398_gas

Title:	Prothiofos_CONF398_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394364
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_CONF398_gas
Cl	-0.829398	1.458462	-2.435482
Cl	-5.334273	1.861595	0.451707
S	2.564820	-1.246882	-1.072716
S	1.035944	-1.322495	1.986969
P	1.088787	-0.579844	0.216313
O	-0.250147	-0.812868	-0.685038
O	1.229701	1.007078	0.105726
C	2.816855	-2.985501	-0.551025
C	4.267639	-3.247720	-0.176984
C	4.725962	-2.503010	1.066000
C	-1.420963	-0.178138	-0.378586
C	1.847038	1.804275	1.125087
C	-1.822480	0.908909	-1.147957
C	-2.232415	-0.627341	0.650321
C	3.353744	1.683712	1.119969
C	-3.030221	1.538114	-0.894530
C	-3.439958	-0.002669	0.913631
C	-3.828827	1.077717	0.138898
H	2.503145	-3.609595	-1.386820
H	2.158067	-3.192341	0.293631
H	4.363655	-4.325736	-0.017587
H	4.918634	-3.010227	-1.022107
H	4.694708	-1.424009	0.915587
H	4.092339	-2.733241	1.922590
H	5.750606	-2.771024	1.321688
H	1.534628	2.823656	0.903043
H	1.438792	1.528021	2.099701
H	-1.914865	-1.474466	1.242337
H	3.774759	2.391034	1.834949
H	3.675963	0.685354	1.414631
H	3.770233	1.906453	0.138475
H	-3.338959	2.379205	-1.498302
H	-4.071163	-0.356412	1.715940

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	1.716374
Cl2	C18	1.725886
S3	C8	1.832615
S3	P5	2.070075
S4	P5	1.920819
P5	O6	1.630791
P5	O7	1.597000
O6	C11	1.366603
O7	C12	1.433780
C8	C9	1.521000
C8	H19	1.089248
C8	H20	1.090976
C9	C10	1.519757
C9	H21	1.093958
C9	H22	1.092900
C10	H23	1.089883
C10	H24	1.090060
C10	H25	1.089543
C11	C13	1.390978
C11	C14	1.385239
C12	H26	1.089055
C12	C15	1.511531
C12	H27	1.092178
C13	C16	1.385194
C14	C17	1.384813
C14	H28	1.081176
C15	H30	1.089665
C15	H29	1.090300
C15	H31	1.089223
C16	H32	1.080414
C16	C18	1.384814
C17	H33	1.080395
C17	C18	1.385159

Total SCF energy

	Value	Units
Total Energy	-2636.99059821	Eh
Nuclear Repulsion	2125.25155591	Eh
Electronic Energy	-4762.24215412	Eh
One Electron Energy	-7862.27711877	Eh
Two Electron Energy	3100.03496464	Eh
Potential Energy	-5268.05113163	Eh
Kinetic Energy	2631.06053342	Eh
Virial Ratio	2.00225387
Dispersion correction	-0.017891825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.65719	-37.83788	0.81931
y	-13.71004	13.56984	-0.14020
z	12.04195	-11.86332	0.17863
μ [Debye]			2.16103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99059821	Eh
Final Single Point Energy	-2637.00849004
Nuclear Repulsion	2125.25155591	Eh
Dispersion correction	-0.017891825	Eh

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