Profenofos_CONF52_gas

Title:	Profenofos_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395667
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_CONF52_gas
Br	4.161434	-1.077577	0.586835
Cl	-0.391049	1.507114	2.305459
S	-2.590026	-0.765050	0.455976
P	-2.393954	0.686366	-1.025393
O	-1.115532	1.572568	-0.512508
O	-3.555312	1.743290	-0.823235
O	-2.280806	0.157815	-2.391600
C	-2.524490	-2.291786	-0.557364
C	-1.121411	-2.717399	-0.951513
C	-0.191497	-2.970865	0.223671
C	0.083107	0.969847	-0.288084
C	-3.919249	2.323662	0.437867
C	0.556682	0.878264	1.016161
C	0.844514	0.463512	-1.329211
C	-3.322114	3.700416	0.613988
C	1.777504	0.280371	1.283726
C	2.064532	-0.140192	-1.074618
C	2.519268	-0.233446	0.231242
H	-3.160966	-2.157173	-1.429437
H	-2.993916	-3.039811	0.084692
H	-1.224052	-3.630740	-1.545507
H	-0.694478	-1.970615	-1.622051
H	-0.039851	-2.067862	0.815069
H	-0.587080	-3.741452	0.888065
H	0.787822	-3.302617	-0.119954
H	-5.007882	2.371278	0.429539
H	-3.633928	1.668242	1.266026
H	0.475618	0.543078	-2.342920
H	-3.576959	4.350349	-0.222063
H	-3.724837	4.150476	1.522012
H	-2.239229	3.664784	0.711071
H	2.127817	0.210711	2.303925
H	2.648474	-0.534684	-1.894076

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	1.880349
Cl2	C13	1.719283
S3	C8	1.833596
S3	P4	2.083148
P4	O5	1.637916
P4	O7	1.469248
P4	O6	1.583259
O5	C11	1.360285
O6	C12	1.435152
C8	C9	1.518266
C8	H20	1.091851
C8	H19	1.087995
C9	H21	1.094329
C9	H22	1.090678
C9	C10	1.519882
C10	H25	1.089589
C10	H23	1.090029
C10	H24	1.091655
C11	C13	1.390581
C11	C14	1.385663
C12	H27	1.093998
C12	C15	1.510973
C12	H26	1.089706
C13	C16	1.385451
C14	C17	1.384818
C14	H28	1.081675
C15	H31	1.087812
C15	H30	1.090526
C15	H29	1.089192
C16	H32	1.080915
C16	C18	1.386342
C17	C18	1.385912
C17	H33	1.080798

Total SCF energy

	Value	Units
Total Energy	-4428.04487111	Eh
Nuclear Repulsion	2333.11211107	Eh
Electronic Energy	-6761.15698218	Eh
One Electron Energy	-10777.63387805	Eh
Two Electron Energy	4016.47689586	Eh
Potential Energy	-8847.50757659	Eh
Kinetic Energy	4419.46270548	Eh
Virial Ratio	2.00194190
Dispersion correction	-0.020800247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.49168	55.28604	-0.20564
y	4.03972	-4.19890	-0.15918
z	-9.09522	9.82780	0.73258
μ [Debye]			1.97592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04487111	Eh
Final Single Point Energy	-4428.06567136
Nuclear Repulsion	2333.11211107	Eh
Dispersion correction	-0.020800247	Eh

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