Profenofos_CONF54_gas

Title:	Profenofos_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395661
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_CONF54_gas
Br	4.174100	-1.088253	0.542414
Cl	-0.348758	1.548600	2.261318
S	-2.581927	-0.770903	0.476406
P	-2.400563	0.657290	-1.028885
O	-1.112555	1.547278	-0.544906
O	-3.553860	1.721838	-0.826840
O	-2.306181	0.107904	-2.388137
C	-2.530566	-2.315154	-0.511736
C	-1.136165	-2.742706	-0.933550
C	-0.169888	-2.957060	0.219572
C	0.086787	0.945610	-0.324003
C	-3.889747	2.333067	0.427177
C	0.579542	0.885491	0.974922
C	0.830714	0.408858	-1.362717
C	-3.312650	3.724944	0.539080
C	1.803557	0.292884	1.239705
C	2.053306	-0.190670	-1.110766
C	2.528710	-0.249081	0.189728
H	-3.188221	-2.198781	-1.370534
H	-2.981079	-3.053452	0.154582
H	-1.249711	-3.673435	-1.497842
H	-0.734734	-2.013009	-1.637427
H	0.801316	-3.290105	-0.145042
H	-0.008045	-2.037780	0.782128
H	-0.538008	-3.712578	0.916097
H	-4.978826	2.360333	0.453646
H	-3.564073	1.710719	1.265837
H	0.446831	0.462685	-2.372554
H	-3.690889	4.196972	1.446440
H	-2.226405	3.709829	0.597996
H	-3.608382	4.343523	-0.307257
H	2.169213	0.249113	2.255956
H	2.623508	-0.608742	-1.928209

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	1.880400
Cl2	C13	1.719380
S3	C8	1.834059
S3	P4	2.082914
P4	O5	1.638682
P4	O7	1.469115
P4	O6	1.582460
O5	C11	1.359862
O6	C12	1.434914
C8	C9	1.518250
C8	H20	1.091799
C8	H19	1.087928
C9	H21	1.094338
C9	C10	1.519648
C9	H22	1.090434
C10	H24	1.089834
C10	H25	1.091543
C10	H23	1.089541
C11	C13	1.390550
C11	C14	1.385805
C12	H27	1.093952
C12	H26	1.089742
C12	C15	1.510922
C13	C16	1.385462
C14	C17	1.384790
C14	H28	1.081681
C15	H30	1.087947
C15	H29	1.090494
C15	H31	1.089212
C16	H32	1.080919
C16	C18	1.386371
C17	C18	1.385895
C17	H33	1.080800

Total SCF energy

	Value	Units
Total Energy	-4428.04494725	Eh
Nuclear Repulsion	2332.90513299	Eh
Electronic Energy	-6760.95008024	Eh
One Electron Energy	-10777.21910758	Eh
Two Electron Energy	4016.26902734	Eh
Potential Energy	-8847.50873472	Eh
Kinetic Energy	4419.46378747	Eh
Virial Ratio	2.00194167
Dispersion correction	-0.020848160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.57437	55.37551	-0.19886
y	4.06821	-4.21435	-0.14614
z	-8.77990	9.51344	0.73354
μ [Debye]			1.96721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04494725	Eh
Final Single Point Energy	-4428.06579541
Nuclear Repulsion	2332.90513299	Eh
Dispersion correction	-0.020848160	Eh

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