Profenofos_CONF174_gas

Title:	Profenofos_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395736
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_CONF174_gas
Br	4.772255	-0.206339	0.181315
Cl	-0.109188	1.634289	1.950825
S	-2.006941	-1.266334	0.605760
P	-2.162700	-0.031971	-1.061132
O	-1.018265	1.087961	-0.751013
O	-3.458470	0.875825	-0.973308
O	-2.051874	-0.755421	-2.335543
C	-2.516162	-2.855522	-0.147824
C	-3.997492	-2.960452	-0.468297
C	-4.908111	-2.801574	0.737546
C	0.287477	0.754547	-0.560712
C	-3.713540	1.960295	-0.071870
C	0.860237	0.992122	0.683130
C	1.058218	0.218632	-1.579337
C	-4.049073	1.514670	1.334204
C	2.197940	0.714658	0.909881
C	2.395698	-0.068789	-1.363254
C	2.956543	0.181289	-0.120198
H	-2.227490	-3.596083	0.600831
H	-1.904255	-3.019578	-1.032283
H	-4.255254	-2.234313	-1.241611
H	-4.155460	-3.943828	-0.921176
H	-4.681003	-3.539581	1.508749
H	-4.806320	-1.813539	1.186518
H	-5.952444	-2.930578	0.454769
H	-2.867523	2.649364	-0.067821
H	-4.561426	2.483151	-0.512934
H	0.608840	0.031136	-2.545098
H	-4.387708	2.380432	1.904514
H	-4.850141	0.776282	1.337935
H	-3.191430	1.092597	1.854272
H	2.627648	0.907526	1.882677
H	2.989524	-0.485332	-2.164469

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	1.880951
Cl2	C13	1.720237
S3	P4	2.080010
S3	C8	1.831042
P4	O7	1.469621
P4	O5	1.630998
P4	O6	1.584559
O5	C11	1.361008
O6	C12	1.433083
C8	H19	1.091900
C8	C9	1.519227
C8	H20	1.087939
C9	H21	1.091666
C9	H22	1.094112
C9	C10	1.519384
C10	H25	1.089604
C10	H24	1.090023
C10	H23	1.091323
C11	C13	1.389834
C11	C14	1.385223
C12	H26	1.091136
C12	H27	1.089416
C12	C15	1.512682
C13	C16	1.384865
C14	C17	1.384975
C14	H28	1.081568
C15	H30	1.089468
C15	H31	1.088195
C15	H29	1.090629
C16	C18	1.386010
C16	H32	1.080823
C17	C18	1.386461
C17	H33	1.080779

Total SCF energy

	Value	Units
Total Energy	-4428.04413622	Eh
Nuclear Repulsion	2265.46577976	Eh
Electronic Energy	-6693.50991598	Eh
One Electron Energy	-10642.50792412	Eh
Two Electron Energy	3948.99800814	Eh
Potential Energy	-8847.50268245	Eh
Kinetic Energy	4419.45854624	Eh
Virial Ratio	2.00194268
Dispersion correction	-0.018156701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.21860	80.66684	-0.55176
y	-10.60199	10.62182	0.01984
z	-1.32354	2.04073	0.71719
μ [Debye]			2.30057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04413622	Eh
Final Single Point Energy	-4428.06229292
Nuclear Repulsion	2265.46577976	Eh
Dispersion correction	-0.018156701	Eh

Report data

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