Profenofos_CONF352_gas

Title:	Profenofos_CONF352_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395705
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_CONF352_gas
Br	4.941298	0.151947	-0.183664
Cl	0.083502	2.701366	-0.611242
S	-2.250954	-2.021853	1.051499
P	-2.067418	-0.145042	0.199187
O	-0.909998	0.539566	1.126125
O	-3.342558	0.628724	0.747250
O	-1.795538	-0.135883	-1.246780
C	-2.873757	-2.950179	-0.394929
C	-4.331543	-2.668834	-0.714912
C	-4.830533	-3.549029	-1.852460
C	0.406983	0.424314	0.796143
C	-3.540325	2.038556	0.539958
C	1.011068	1.388425	-0.002189
C	1.163545	-0.624516	1.291401
C	-4.006521	2.357648	-0.862004
C	2.363367	1.313728	-0.293623
C	2.515423	-0.713285	1.005142
C	3.105436	0.258326	0.212177
H	-2.731450	-3.996652	-0.117927
H	-2.225376	-2.742591	-1.245382
H	-4.936440	-2.827180	0.180169
H	-4.448485	-1.618031	-0.987333
H	-4.755682	-4.608427	-1.602222
H	-5.875618	-3.338526	-2.077690
H	-4.257315	-3.381722	-2.765101
H	-4.295354	2.320661	1.272907
H	-2.626616	2.584241	0.784210
H	0.687737	-1.372255	1.911656
H	-4.914502	1.808490	-1.109896
H	-4.230549	3.422660	-0.931586
H	-3.246653	2.121650	-1.604394
H	2.819745	2.073345	-0.912169
H	3.095735	-1.535464	1.399412

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	1.881062
Cl2	C13	1.719052
S3	P4	2.069430
S3	C8	1.828066
P4	O7	1.471334
P4	O5	1.633255
P4	O6	1.589047
O5	C11	1.362575
O6	C12	1.438648
C8	C9	1.518777
C8	H19	1.091827
C8	H20	1.089386
C9	H22	1.091822
C9	H21	1.091853
C9	C10	1.522416
C10	H23	1.091121
C10	H24	1.089607
C10	H25	1.090635
C11	C13	1.389879
C11	C14	1.384814
C12	H27	1.091923
C12	C15	1.511508
C12	H26	1.089434
C13	C16	1.385361
C14	H28	1.081769
C14	C17	1.384702
C15	H30	1.090541
C15	H31	1.088227
C15	H29	1.089704
C16	H32	1.080693
C16	C18	1.385775
C17	H33	1.080828
C17	C18	1.385979

Total SCF energy

	Value	Units
Total Energy	-4428.04544464	Eh
Nuclear Repulsion	2227.29324135	Eh
Electronic Energy	-6655.33868599	Eh
One Electron Energy	-10566.47463330	Eh
Two Electron Energy	3911.13594730	Eh
Potential Energy	-8847.51486920	Eh
Kinetic Energy	4419.46942456	Eh
Virial Ratio	2.00194051
Dispersion correction	-0.016874494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.61476	82.84035	-0.77441
y	-15.31445	15.03972	-0.27473
z	-5.01259	5.38623	0.37363
μ [Debye]			2.29437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04544464	Eh
Final Single Point Energy	-4428.06231914
Nuclear Repulsion	2227.29324135	Eh
Dispersion correction	-0.016874494	Eh

Report data

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