Profenofos_CONF814_gas

Title:	Profenofos_CONF814_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395579
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF814_gas
Br	3.767843	-1.562538	-0.623583
Cl	-0.025940	0.888603	2.522858
S	-2.947490	-0.862218	1.210393
P	-2.864156	0.588613	-0.260869
O	-1.447206	1.359211	0.014904
O	-3.870664	1.699405	0.260908
O	-3.031730	0.112375	-1.647503
C	-3.124923	-2.364058	0.178357
C	-1.805611	-2.889327	-0.355861
C	-2.000401	-4.195211	-1.114382
C	-0.275159	0.684213	-0.151059
C	-4.434981	2.665516	-0.643094
C	0.504314	0.399384	0.965592
C	0.164930	0.295674	-1.407424
C	-3.425897	3.680871	-1.133444
C	1.712777	-0.265745	0.829414
C	1.368886	-0.372074	-1.554898
C	2.133796	-0.650952	-0.433230
H	-3.832004	-2.162104	-0.624719
H	-3.590467	-3.086787	0.851345
H	-1.359634	-2.143828	-1.015493
H	-1.107324	-3.031751	0.471508
H	-2.419526	-4.973652	-0.474617
H	-2.674793	-4.063794	-1.961614
H	-1.052500	-4.565429	-1.503502
H	-4.903341	2.148044	-1.482661
H	-5.221575	3.150864	-0.067684
H	-0.441797	0.517126	-2.274446
H	-2.688551	3.235220	-1.800024
H	-3.944620	4.458825	-1.694142
H	-2.901324	4.154419	-0.305056
H	2.305370	-0.478824	1.707852
H	1.699984	-0.670033	-2.539654

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.880780
Cl2	C13	1.716270
S3	P4	2.067962
S3	C8	1.830875
P4	O6	1.587189
P4	O7	1.475682
P4	O5	1.636343
O5	C11	1.362667
O6	C12	1.438417
C8	H20	1.091779
C8	H19	1.088889
C8	C9	1.517195
C9	C10	1.522705
C9	H22	1.091984
C9	H21	1.090770
C10	H25	1.089492
C10	H24	1.090815
C10	H23	1.091300
C11	C14	1.386757
C11	C13	1.391264
C12	C15	1.513155
C12	H27	1.088756
C12	H26	1.091793
C13	C16	1.386118
C14	C17	1.384610
C14	H28	1.081150
C15	H31	1.088876
C15	H30	1.090261
C15	H29	1.089318
C16	C18	1.385609
C16	H32	1.080843
C17	C18	1.386001
C17	H33	1.080810

Total SCF energy

	Value	Units
Total Energy	-4428.04550024	Eh
Nuclear Repulsion	2283.47270067	Eh
Electronic Energy	-6711.51820091	Eh
One Electron Energy	-10678.80295317	Eh
Two Electron Energy	3967.28475226	Eh
Potential Energy	-8847.51740048	Eh
Kinetic Energy	4419.47190024	Eh
Virial Ratio	2.00193996
Dispersion correction	-0.018183562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.47933	61.03648	-0.44285
y	6.47217	-6.40956	0.06261
z	-9.19212	8.90230	-0.28981
μ [Debye]			1.35463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04550024	Eh
Final Single Point Energy	-4428.0636838
Nuclear Repulsion	2283.47270067	Eh
Dispersion correction	-0.018183562	Eh

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