Profenofos_CONF510_gas

Title:	Profenofos_CONF510_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395670
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_CONF510_gas
Br	4.669701	-0.582345	0.100046
Cl	0.103032	1.938678	1.860572
S	-2.351641	-0.594209	0.947553
P	-2.258039	0.286046	-0.932702
O	-0.976639	1.276042	-0.756485
O	-3.413333	1.363595	-1.059539
O	-2.215801	-0.659169	-2.056170
C	-3.252961	-2.130345	0.506335
C	-2.342454	-3.241455	0.016217
C	-3.143690	-4.488604	-0.333453
C	0.285753	0.800441	-0.571762
C	-3.717011	2.328734	-0.041630
C	0.934798	1.079159	0.624994
C	0.946265	0.089654	-1.560980
C	-5.067803	2.032893	0.564167
C	2.242725	0.672453	0.829882
C	2.252287	-0.326984	-1.365854
C	2.892443	-0.030171	-0.172296
H	-4.024173	-1.896571	-0.227606
H	-3.764409	-2.417424	1.426736
H	-1.794563	-2.896097	-0.859486
H	-1.603028	-3.469919	0.786622
H	-3.691691	-4.873114	0.528494
H	-3.867530	-4.283569	-1.123366
H	-2.489836	-5.284745	-0.688074
H	-2.944524	2.345855	0.731316
H	-3.706634	3.303005	-0.530856
H	0.436896	-0.129875	-2.489282
H	-5.846916	2.007052	-0.196866
H	-5.060051	1.078219	1.089304
H	-5.325821	2.810249	1.283755
H	2.734448	0.902091	1.764542
H	2.760389	-0.876992	-2.145192

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	1.880881
Cl2	C13	1.719669
S3	C8	1.834875
S3	P4	2.078213
P4	O5	1.628843
P4	O7	1.468808
P4	O6	1.584899
O5	C11	1.361599
O6	C12	1.435219
C8	C9	1.517829
C8	H20	1.091390
C8	H19	1.089994
C9	H21	1.089180
C9	H22	1.092003
C9	C10	1.523033
C10	H25	1.089551
C10	H24	1.090847
C10	H23	1.091378
C11	C14	1.385657
C11	C13	1.389665
C12	C15	1.509686
C12	H26	1.092920
C12	H27	1.090254
C13	C16	1.384941
C14	C17	1.384686
C14	H28	1.081385
C15	H30	1.089601
C15	H31	1.090258
C15	H29	1.089429
C16	H32	1.080793
C16	C18	1.385704
C17	H33	1.080761
C17	C18	1.386535

Total SCF energy

	Value	Units
Total Energy	-4428.04674942	Eh
Nuclear Repulsion	2245.24040454	Eh
Electronic Energy	-6673.28715396	Eh
One Electron Energy	-10602.05406501	Eh
Two Electron Energy	3928.76691105	Eh
Potential Energy	-8847.51029772	Eh
Kinetic Energy	4419.46354829	Eh
Virial Ratio	2.00194214
Dispersion correction	-0.016897822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-77.27688	76.62584	-0.65105
y	-10.18032	10.25894	0.07863
z	-3.25137	3.98656	0.73519
μ [Debye]			2.50409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04674942	Eh
Final Single Point Energy	-4428.06364724
Nuclear Repulsion	2245.24040454	Eh
Dispersion correction	-0.016897822	Eh

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