Profenofos_CONF424_gas

Title:	Profenofos_CONF424_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395687
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_CONF424_gas
Br	4.273290	-1.311861	-0.245677
Cl	0.346712	1.432452	2.461628
S	-2.654307	-0.222178	1.039267
P	-2.275239	1.088829	-0.525994
O	-0.860587	1.812610	-0.176275
O	-3.186419	2.354005	-0.222409
O	-2.357543	0.472259	-1.862885
C	-2.435552	-1.845453	0.224543
C	-0.998366	-2.333583	0.213134
C	-0.895897	-3.751822	-0.331763
C	0.292104	1.087980	-0.209186
C	-4.440334	2.531915	-0.899755
C	0.971953	0.839292	0.978402
C	0.812203	0.619109	-1.406509
C	-5.513628	1.583187	-0.415137
C	2.161016	0.125977	0.970452
C	1.997577	-0.096127	-1.425201
C	2.661564	-0.342227	-0.233440
H	-2.852437	-1.792254	-0.780367
H	-3.067625	-2.517602	0.808553
H	-0.390372	-1.663859	-0.396925
H	-0.589256	-2.288509	1.224515
H	0.141039	-4.085902	-0.347662
H	-1.459958	-4.458435	0.279177
H	-1.278084	-3.816281	-1.351288
H	-4.717731	3.564592	-0.694753
H	-4.292605	2.431677	-1.976652
H	0.284066	0.817250	-2.328751
H	-5.297589	0.550226	-0.684909
H	-5.636071	1.636703	0.665668
H	-6.463434	1.853373	-0.877655
H	2.677946	-0.057627	1.901753
H	2.391764	-0.456542	-2.364798

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	1.880957
Cl2	C13	1.715437
S3	P4	2.076650
S3	C8	1.829385
P4	O6	1.588422
P4	O7	1.474520
P4	O5	1.627084
O5	C11	1.361936
O6	C12	1.436229
C8	C9	1.517862
C8	H20	1.091956
C8	H19	1.089251
C9	C10	1.522765
C9	H22	1.091922
C9	H21	1.091036
C10	H23	1.089540
C10	H25	1.090712
C10	H24	1.091199
C11	C14	1.387056
C11	C13	1.390829
C12	H26	1.088759
C12	H27	1.091595
C12	C15	1.512250
C13	C16	1.386633
C14	H28	1.081073
C14	C17	1.384566
C15	H30	1.089034
C15	H31	1.090438
C15	H29	1.089247
C16	H32	1.080855
C16	C18	1.385323
C17	H33	1.080798
C17	C18	1.386268

Total SCF energy

	Value	Units
Total Energy	-4428.04585423	Eh
Nuclear Repulsion	2288.00979039	Eh
Electronic Energy	-6716.05564462	Eh
One Electron Energy	-10687.77274760	Eh
Two Electron Energy	3971.71710299	Eh
Potential Energy	-8847.51895090	Eh
Kinetic Energy	4419.47309668	Eh
Virial Ratio	2.00193977
Dispersion correction	-0.018812458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.79075	66.05124	-0.73951
y	-0.40701	0.06656	-0.34045
z	-7.18852	7.09550	-0.09303
μ [Debye]			2.08278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04585423	Eh
Final Single Point Energy	-4428.06466668
Nuclear Repulsion	2288.00979039	Eh
Dispersion correction	-0.018812458	Eh

Report data

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