Profenofos_CONF656_gas

Title:	Profenofos_CONF656_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395629
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_CONF656_gas
Br	4.643690	1.461986	0.924787
Cl	0.656768	-2.224811	0.013461
S	-3.621633	-0.541229	-1.428667
P	-2.209621	0.606318	-0.462180
O	-0.830765	0.027725	-1.099190
O	-2.026174	0.117235	1.051705
O	-2.479652	2.042059	-0.632279
C	-2.982505	-2.255637	-1.297745
C	-3.195058	-2.926869	0.047631
C	-4.657101	-3.060832	0.439553
C	0.387102	0.385838	-0.600876
C	-2.679307	0.811352	2.125072
C	1.211652	-0.598561	-0.069245
C	0.835118	1.696245	-0.656989
C	-4.169115	0.554465	2.168596
C	2.482580	-0.284559	0.384873
C	2.100029	2.023428	-0.198336
C	2.917095	1.029686	0.317650
H	-1.934151	-2.257349	-1.589203
H	-3.532913	-2.782257	-2.080306
H	-2.741231	-3.920180	-0.018245
H	-2.637423	-2.393853	0.817744
H	-5.211419	-3.651141	-0.292010
H	-4.759119	-3.555253	1.405184
H	-5.142516	-2.087453	0.510993
H	-2.196960	0.442006	3.029266
H	-2.474744	1.880399	2.046772
H	0.193255	2.460673	-1.073400
H	-4.390762	-0.510732	2.225324
H	-4.590642	1.032937	3.052853
H	-4.678473	0.967161	1.298108
H	3.113976	-1.063743	0.788110
H	2.439666	3.048131	-0.249978

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	1.880593
Cl2	C13	1.720298
S3	C8	1.834345
S3	P4	2.060276
P4	O5	1.625360
P4	O6	1.601469
P4	O7	1.470783
O5	C11	1.363731
O6	C12	1.435443
C8	C9	1.518475
C8	H20	1.092099
C8	H19	1.088116
C9	C10	1.519578
C9	H22	1.090017
C9	H21	1.094059
C10	H25	1.090045
C10	H24	1.089634
C10	H23	1.091292
C11	C13	1.389804
C11	C14	1.386014
C12	H27	1.091255
C12	C15	1.512420
C12	H26	1.089331
C13	C16	1.385669
C14	H28	1.081544
C14	C17	1.384706
C15	H29	1.089491
C15	H30	1.090198
C15	H31	1.089731
C16	H32	1.080920
C16	C18	1.385843
C17	H33	1.080757
C17	C18	1.386132

Total SCF energy

	Value	Units
Total Energy	-4428.04524916	Eh
Nuclear Repulsion	2257.54409719	Eh
Electronic Energy	-6685.58934634	Eh
One Electron Energy	-10626.49828393	Eh
Two Electron Energy	3940.90893759	Eh
Potential Energy	-8847.50697854	Eh
Kinetic Energy	4419.46172938	Eh
Virial Ratio	2.00194221
Dispersion correction	-0.018864150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-78.10671	77.84073	-0.26598
y	-22.91515	22.00848	-0.90667
z	0.78937	-0.04247	0.74690
μ [Debye]			3.06143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04524916	Eh
Final Single Point Energy	-4428.06411331
Nuclear Repulsion	2257.54409719	Eh
Dispersion correction	-0.018864150	Eh

Report data

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