Profenofos_CONF183_gas

Title:	Profenofos_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395734
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_CONF183_gas
Br	4.394923	-0.983881	0.308619
Cl	-0.165678	1.341527	2.318025
S	-2.661946	-0.604824	0.598365
P	-2.245694	0.617744	-1.031293
O	-1.006612	1.532256	-0.486807
O	-3.371275	1.726483	-1.142189
O	-1.980453	-0.099696	-2.286842
C	-2.980243	-2.213236	-0.230218
C	-1.872440	-3.221497	0.029389
C	-0.519570	-2.828729	-0.541448
C	0.222433	0.964344	-0.325713
C	-4.219192	2.204208	-0.092977
C	0.740045	0.813008	0.955533
C	0.972723	0.553835	-1.417186
C	-3.494743	3.049622	0.930070
C	1.987831	0.241352	1.149427
C	2.219780	-0.018159	-1.236513
C	2.714820	-0.180191	0.048282
H	-3.108554	-2.036962	-1.296840
H	-3.930656	-2.565328	0.170167
H	-1.787480	-3.406291	1.102976
H	-2.199899	-4.166397	-0.415196
H	-0.588818	-2.590274	-1.602620
H	-0.109246	-1.956562	-0.033291
H	0.197532	-3.640485	-0.422830
H	-4.982023	2.790432	-0.603623
H	-4.714774	1.356645	0.386489
H	0.571535	0.676132	-2.413266
H	-4.226088	3.485188	1.611556
H	-2.794497	2.467943	1.527912
H	-2.946063	3.863517	0.458250
H	2.371748	0.125286	2.152990
H	2.791386	-0.339645	-2.095560

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	1.880542
Cl2	C13	1.719317
S3	C8	1.837077
S3	P4	2.079356
P4	O7	1.470196
P4	O6	1.583835
P4	O5	1.633439
O5	C11	1.363461
O6	C12	1.431094
C8	H20	1.089753
C8	C9	1.520268
C8	H19	1.088678
C9	H21	1.092683
C9	H22	1.094405
C9	C10	1.519993
C10	H25	1.089612
C10	H23	1.089836
C10	H24	1.089617
C11	C13	1.390114
C11	C14	1.386638
C12	H27	1.092635
C12	H26	1.089187
C12	C15	1.512011
C13	C16	1.386130
C14	H28	1.080779
C14	C17	1.383825
C15	H31	1.089077
C15	H30	1.089087
C15	H29	1.090416
C16	H32	1.080742
C16	C18	1.385183
C17	H33	1.080763
C17	C18	1.386368

Total SCF energy

	Value	Units
Total Energy	-4428.04354472	Eh
Nuclear Repulsion	2312.53594703	Eh
Electronic Energy	-6740.57949175	Eh
One Electron Energy	-10736.80611912	Eh
Two Electron Energy	3996.22662738	Eh
Potential Energy	-8847.51197719	Eh
Kinetic Energy	4419.46843247	Eh
Virial Ratio	2.00194030
Dispersion correction	-0.019673918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.56096	61.80519	-0.75576
y	1.23865	-1.35604	-0.11739
z	-6.65782	7.29771	0.63989
μ [Debye]			2.53468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04354472	Eh
Final Single Point Energy	-4428.06321864
Nuclear Repulsion	2312.53594703	Eh
Dispersion correction	-0.019673918	Eh

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