Profenofos_CONF149_gas

Title:	Profenofos_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395742
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_CONF149_gas
Br	4.828297	-0.255003	0.210549
Cl	-0.088154	1.383137	2.080316
S	-1.938900	-1.453855	0.679201
P	-2.130729	-0.198268	-0.968677
O	-0.999188	0.925786	-0.636404
O	-3.440488	0.681833	-0.798665
O	-2.041692	-0.867141	-2.272910
C	-2.706745	-2.961035	-0.023760
C	-4.216199	-2.890854	-0.183546
C	-4.968104	-2.634923	1.112292
C	0.314553	0.612001	-0.465620
C	-3.734074	1.432290	0.386424
C	0.889782	0.818090	0.782966
C	1.089605	0.128078	-1.506552
C	-5.224632	1.656238	0.452635
C	2.235705	0.566616	0.990431
C	2.435165	-0.134030	-1.309482
C	2.999703	0.089605	-0.063071
H	-2.428144	-3.744214	0.683891
H	-2.214999	-3.178383	-0.970123
H	-4.472394	-2.135171	-0.928993
H	-4.535065	-3.846545	-0.609630
H	-6.044884	-2.650290	0.946033
H	-4.739394	-3.394212	1.862116
H	-4.711942	-1.665262	1.539671
H	-3.391486	0.889743	1.272528
H	-3.193740	2.379827	0.346798
H	0.636860	-0.038769	-2.474589
H	-5.763507	0.710934	0.511236
H	-5.466363	2.237585	1.342351
H	-5.585284	2.205195	-0.416221
H	2.667828	0.736501	1.966402
H	3.032439	-0.510569	-2.127708

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	1.880792
Cl2	C13	1.720103
S3	P4	2.080577
S3	C8	1.831756
P4	O7	1.468449
P4	O5	1.629199
P4	O6	1.587120
O5	C11	1.361449
O6	C12	1.433114
C8	H19	1.091677
C8	C9	1.519509
C8	H20	1.088420
C9	H21	1.091963
C9	H22	1.093878
C9	C10	1.519887
C10	H23	1.089648
C10	H24	1.091359
C10	H25	1.090190
C11	C13	1.390082
C11	C14	1.385073
C12	C15	1.508741
C12	H27	1.091493
C12	H26	1.094031
C13	C16	1.384843
C14	C17	1.384944
C14	H28	1.081625
C15	H30	1.089951
C15	H29	1.089688
C15	H31	1.089190
C16	C18	1.386037
C16	H32	1.080792
C17	C18	1.386455
C17	H33	1.080746

Total SCF energy

	Value	Units
Total Energy	-4428.04714228	Eh
Nuclear Repulsion	2250.53672661	Eh
Electronic Energy	-6678.58386889	Eh
One Electron Energy	-10612.56361140	Eh
Two Electron Energy	3933.97974251	Eh
Potential Energy	-8847.51058924	Eh
Kinetic Energy	4419.46344696	Eh
Virial Ratio	2.00194225
Dispersion correction	-0.017745125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-86.01934	85.31655	-0.70278
y	-10.07897	9.94424	-0.13473
z	-1.38725	2.19556	0.80831
μ [Debye]			2.74399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04714228	Eh
Final Single Point Energy	-4428.06488741
Nuclear Repulsion	2250.53672661	Eh
Dispersion correction	-0.017745125	Eh

Report data

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