Profenofos_CONF413_gas

Title:	Profenofos_CONF413_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395689
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_CONF413_gas
Br	4.675462	1.835977	-0.149737
Cl	0.877524	-2.026967	-1.124982
S	-3.379313	-1.555861	0.856211
P	-1.981043	-0.147711	0.307604
O	-0.639149	-0.713252	1.038863
O	-2.355506	1.084198	1.255107
O	-1.813907	0.154140	-1.123410
C	-2.983143	-2.891806	-0.339496
C	-3.533458	-2.668996	-1.737941
C	-5.047898	-2.552908	-1.790150
C	0.558444	-0.121290	0.755016
C	-3.068492	2.217100	0.732698
C	1.378889	-0.643970	-0.237535
C	0.978092	0.984023	1.476474
C	-4.521867	1.910961	0.448701
C	2.611113	-0.068863	-0.506071
C	2.205457	1.569688	1.217385
C	3.011133	1.041178	0.221031
H	-3.420547	-3.781722	0.117015
H	-1.903425	-3.037485	-0.347841
H	-3.067399	-1.786552	-2.175521
H	-3.209962	-3.520282	-2.344626
H	-5.391622	-2.434591	-2.817148
H	-5.533135	-3.440608	-1.380385
H	-5.401124	-1.690825	-1.224141
H	-2.979724	2.980722	1.504655
H	-2.567092	2.584677	-0.164214
H	0.338608	1.378691	2.254153
H	-5.033455	2.829561	0.160298
H	-4.633759	1.201042	-0.370402
H	-5.024207	1.506734	1.326892
H	3.237542	-0.486528	-1.281578
H	2.522971	2.430880	1.787876

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	1.881267
Cl2	C13	1.718025
S3	C8	1.836141
S3	P4	2.058887
P4	O7	1.472022
P4	O5	1.629496
P4	O6	1.598619
O5	C11	1.365730
O6	C12	1.436916
C8	C9	1.519256
C8	H19	1.091639
C8	H20	1.089533
C9	H22	1.094260
C9	C10	1.519780
C9	H21	1.089676
C10	H25	1.090102
C10	H23	1.089436
C10	H24	1.091501
C11	C13	1.389778
C11	C14	1.385035
C12	H27	1.091314
C12	H26	1.089457
C12	C15	1.512175
C13	C16	1.386086
C14	H28	1.081428
C14	C17	1.384397
C15	H30	1.089695
C15	H29	1.090286
C15	H31	1.089479
C16	H32	1.080865
C16	C18	1.385960
C17	C18	1.386058
C17	H33	1.080707

Total SCF energy

	Value	Units
Total Energy	-4428.04435627	Eh
Nuclear Repulsion	2238.72946679	Eh
Electronic Energy	-6666.77382306	Eh
One Electron Energy	-10589.38215358	Eh
Two Electron Energy	3922.60833052	Eh
Potential Energy	-8847.51923088	Eh
Kinetic Energy	4419.47487462	Eh
Virial Ratio	2.00193903
Dispersion correction	-0.017355540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.35878	81.59233	-0.76644
y	-19.14254	19.35900	0.21646
z	-2.04269	2.48272	0.44003
μ [Debye]			2.31278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04435627	Eh
Final Single Point Energy	-4428.06171181
Nuclear Repulsion	2238.72946679	Eh
Dispersion correction	-0.017355540	Eh

Report data

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