Profenofos_CONF736_gas

Title:	Profenofos_CONF736_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395612
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_CONF736_gas
Br	4.319232	-1.247995	-0.151972
Cl	0.121472	0.759104	2.794940
S	-2.683111	-0.679523	0.868529
P	-2.309483	0.958451	-0.351201
O	-0.945522	1.622308	0.221934
O	-3.258291	2.114814	0.185297
O	-2.325351	0.643165	-1.791998
C	-2.952081	-2.032788	-0.341182
C	-1.874126	-3.101728	-0.273525
C	-0.493242	-2.617346	-0.680801
C	0.240279	0.960414	0.112464
C	-4.659818	2.086944	-0.111865
C	0.865837	0.506762	1.269056
C	0.843400	0.758338	-1.118458
C	-4.966567	2.776595	-1.421540
C	2.086496	-0.146385	1.196298
C	2.059861	0.103542	-1.202758
C	2.670439	-0.349488	-0.043909
H	-3.012266	-1.594596	-1.336183
H	-3.928679	-2.451435	-0.098794
H	-1.841273	-3.532273	0.730073
H	-2.193299	-3.909945	-0.938586
H	-0.097551	-1.896391	0.032971
H	0.211132	-3.447182	-0.727637
H	-0.512278	-2.138180	-1.660264
H	-5.028789	1.056254	-0.112186
H	-5.140379	2.597781	0.721823
H	0.354602	1.114037	-2.014790
H	-6.045433	2.800578	-1.577014
H	-4.606411	3.804680	-1.416371
H	-4.513624	2.256028	-2.263471
H	2.559758	-0.494798	2.103452
H	2.519453	-0.051786	-2.168422

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	1.880827
Cl2	C13	1.716414
S3	C8	1.834958
S3	P4	2.076126
P4	O7	1.474976
P4	O6	1.589101
P4	O5	1.621598
O5	C11	1.362428
O6	C12	1.432955
C8	H20	1.089844
C8	C9	1.519604
C8	H19	1.088881
C9	H21	1.092546
C9	H22	1.094254
C9	C10	1.518993
C10	H24	1.089479
C10	H25	1.090555
C10	H23	1.088953
C11	C13	1.390981
C11	C14	1.385554
C12	H26	1.094743
C12	H27	1.089463
C12	C15	1.511609
C13	C16	1.386327
C14	C17	1.384067
C14	H28	1.081137
C15	H30	1.089357
C15	H31	1.088575
C15	H29	1.090275
C16	C18	1.385768
C16	H32	1.080878
C17	H33	1.080675
C17	C18	1.385992

Total SCF energy

	Value	Units
Total Energy	-4428.04597491	Eh
Nuclear Repulsion	2290.32936028	Eh
Electronic Energy	-6718.37533519	Eh
One Electron Energy	-10692.45617649	Eh
Two Electron Energy	3974.08084130	Eh
Potential Energy	-8847.52275344	Eh
Kinetic Energy	4419.47677853	Eh
Virial Ratio	2.00193896
Dispersion correction	-0.019062330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.43792	66.54456	-0.89336
y	4.36586	-4.78747	-0.42162
z	-12.40606	12.25251	-0.15354
μ [Debye]			2.54107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04597491	Eh
Final Single Point Energy	-4428.06503724
Nuclear Repulsion	2290.32936028	Eh
Dispersion correction	-0.019062330	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License