Profenofos_CONF53_gas

Title:	Profenofos_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395664
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_CONF53_gas
Br	4.267896	-1.165824	0.108471
Cl	-0.251830	1.000941	2.354019
S	-2.865708	-0.619815	0.300212
P	-2.313043	0.816246	-1.100244
O	-1.046730	1.600238	-0.414809
O	-3.401397	1.962160	-1.043861
O	-2.038393	0.288708	-2.445072
C	-2.493660	-2.156042	-0.629474
C	-1.038049	-2.579831	-0.548741
C	-0.554866	-2.868897	0.862897
C	0.156554	0.970324	-0.316440
C	-4.236554	2.322194	0.060721
C	0.653959	0.636850	0.938970
C	0.910435	0.675556	-1.444089
C	-3.490946	3.018043	1.176572
C	1.883299	0.010099	1.070000
C	2.136707	0.044378	-1.326148
C	2.612666	-0.290997	-0.067588
H	-2.818398	-2.021434	-1.658917
H	-3.144019	-2.901194	-0.167448
H	-0.931997	-3.478374	-1.164129
H	-0.410908	-1.820637	-1.019259
H	-1.129516	-3.675608	1.321746
H	0.492481	-3.169541	0.859243
H	-0.642452	-1.992777	1.505457
H	-4.987441	2.984020	-0.368700
H	-4.754613	1.433253	0.430194
H	0.528097	0.937354	-2.420574
H	-4.210523	3.367963	1.917322
H	-2.790006	2.357619	1.684285
H	-2.939956	3.881631	0.806980
H	2.250175	-0.242615	2.054715
H	2.708068	-0.185168	-2.214471

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	1.880454
Cl2	C13	1.719122
S3	P4	2.080622
S3	C8	1.833775
P4	O5	1.639516
P4	O7	1.470473
P4	O6	1.581396
O5	C11	1.361749
O6	C12	1.430809
C8	C9	1.518196
C8	H20	1.091644
C8	H19	1.087808
C9	H22	1.091361
C9	H21	1.094225
C9	C10	1.519785
C10	H24	1.089649
C10	H25	1.090019
C10	H23	1.091580
C11	C13	1.390924
C11	C14	1.388098
C12	H26	1.089150
C12	C15	1.511708
C12	H27	1.093212
C13	C16	1.386096
C14	C17	1.384211
C14	H28	1.080853
C15	H31	1.089024
C15	H30	1.088692
C15	H29	1.090388
C16	H32	1.080799
C16	C18	1.384464
C17	H33	1.080862
C17	C18	1.386718

Total SCF energy

	Value	Units
Total Energy	-4428.04361459	Eh
Nuclear Repulsion	2330.14616633	Eh
Electronic Energy	-6758.18978092	Eh
One Electron Energy	-10771.82114355	Eh
Two Electron Energy	4013.63136263	Eh
Potential Energy	-8847.50518987	Eh
Kinetic Energy	4419.46157528	Eh
Virial Ratio	2.00194187
Dispersion correction	-0.020687346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.61005	58.09710	-0.51295
y	4.56611	-4.73189	-0.16579
z	-1.80874	2.49995	0.69121
μ [Debye]			2.22807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04361459	Eh
Final Single Point Energy	-4428.06430194
Nuclear Repulsion	2330.14616633	Eh
Dispersion correction	-0.020687346	Eh

Report data

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