Profenofos_CONF657_gas

Title:	Profenofos_CONF657_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395628
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_CONF657_gas
Br	4.614880	1.471745	0.409112
Cl	0.589479	-1.469270	-1.910750
S	-3.764815	-1.321060	0.044253
P	-2.212456	0.033730	0.028788
O	-0.936726	-0.837823	0.540271
O	-2.531386	0.887575	1.342171
O	-1.980140	0.778115	-1.218545
C	-3.552482	-2.096438	-1.604920
C	-2.706297	-3.358249	-1.572491
C	-3.301782	-4.474011	-0.729393
C	0.309069	-0.277249	0.493526
C	-3.380476	2.044262	1.250108
C	1.139997	-0.511599	-0.595866
C	0.768937	0.493162	1.548815
C	-2.591149	3.289016	0.917382
C	2.425594	0.005415	-0.622934
C	2.049208	1.019964	1.531822
C	2.870008	0.770791	0.442931
H	-3.144127	-1.347257	-2.282784
H	-4.567985	-2.316679	-1.938360
H	-2.593035	-3.698500	-2.606265
H	-1.703312	-3.116115	-1.219679
H	-3.378033	-4.184079	0.318810
H	-4.300933	-4.745937	-1.074675
H	-2.682910	-5.369453	-0.777029
H	-4.173629	1.877368	0.515832
H	-3.856038	2.128269	2.226818
H	0.118840	0.668419	2.395079
H	-2.140598	3.219133	-0.070858
H	-3.254354	4.154487	0.927356
H	-1.802844	3.464117	1.649116
H	3.060943	-0.190192	-1.475119
H	2.396575	1.616762	2.363219

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	1.880707
Cl2	C13	1.717301
S3	P4	2.060464
S3	C8	1.834685
P4	O5	1.627485
P4	O7	1.471027
P4	O6	1.598669
O5	C11	1.366907
O6	C12	1.437830
C8	H19	1.089736
C8	C9	1.519621
C8	H20	1.091300
C9	H21	1.094206
C9	C10	1.519981
C9	H22	1.090451
C10	H24	1.091543
C10	H25	1.089536
C10	H23	1.090231
C11	C13	1.390013
C11	C14	1.385152
C12	H27	1.089577
C12	C15	1.511012
C12	H26	1.093667
C13	C16	1.385928
C14	H28	1.081436
C14	C17	1.384523
C15	H30	1.090404
C15	H31	1.089734
C15	H29	1.088347
C16	H32	1.080810
C16	C18	1.385414
C17	C18	1.386176
C17	H33	1.080765

Total SCF energy

	Value	Units
Total Energy	-4428.04523431	Eh
Nuclear Repulsion	2243.89246803	Eh
Electronic Energy	-6671.93770234	Eh
One Electron Energy	-10599.65796437	Eh
Two Electron Energy	3927.72026203	Eh
Potential Energy	-8847.51344837	Eh
Kinetic Energy	4419.46821406	Eh
Virial Ratio	2.00194074
Dispersion correction	-0.017249623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.74052	71.02745	-0.71307
y	-18.97525	18.97667	0.00142
z	-2.16301	2.68876	0.52575
μ [Debye]			2.25186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04523431	Eh
Final Single Point Energy	-4428.06248393
Nuclear Repulsion	2243.89246803	Eh
Dispersion correction	-0.017249623	Eh

Report data

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