Profenofos_CONF356_gas

Title:	Profenofos_CONF356_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395703
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_CONF356_gas
Br	4.934880	0.145106	-0.173943
Cl	0.083030	2.696647	-0.650703
S	-2.261566	-1.994993	1.078765
P	-2.072324	-0.127179	0.207566
O	-0.915890	0.569768	1.126837
O	-3.347472	0.653096	0.745575
O	-1.797467	-0.135162	-1.237930
C	-2.827617	-2.950119	-0.373574
C	-4.278351	-2.692528	-0.741657
C	-4.727709	-3.590282	-1.886240
C	0.401309	0.446567	0.800579
C	-3.540713	2.061816	0.526188
C	1.007435	1.393554	-0.016560
C	1.155753	-0.593381	1.317324
C	-4.024464	2.365725	-0.873150
C	2.359556	1.310118	-0.306509
C	2.507557	-0.690493	1.033194
C	3.099311	0.263344	0.220190
H	-2.679640	-3.990937	-0.078785
H	-2.156807	-2.744070	-1.206735
H	-4.909055	-2.851475	0.135336
H	-4.400743	-1.646126	-1.028203
H	-4.128284	-3.421903	-2.781672
H	-4.644770	-4.646210	-1.624112
H	-5.768114	-3.397822	-2.146453
H	-4.284044	2.356302	1.266208
H	-2.621233	2.606027	0.751216
H	0.678126	-1.327383	1.952378
H	-4.939731	1.820078	-1.100833
H	-4.241591	3.431298	-0.954411
H	-3.276522	2.113864	-1.622482
H	2.817589	2.056236	-0.940075
H	3.086394	-1.505471	1.444218

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	1.881126
Cl2	C13	1.718928
S3	P4	2.069669
S3	C8	1.828105
P4	O7	1.471417
P4	O5	1.633442
P4	O6	1.588800
O5	C11	1.362584
O6	C12	1.438737
C8	C9	1.518706
C8	H19	1.091833
C8	H20	1.089311
C9	H22	1.091808
C9	H21	1.091865
C9	C10	1.522483
C10	H24	1.091134
C10	H25	1.089584
C10	H23	1.090624
C11	C13	1.389924
C11	C14	1.384812
C12	H27	1.091900
C12	C15	1.511464
C12	H26	1.089446
C13	C16	1.385375
C14	H28	1.081749
C14	C17	1.384751
C15	H30	1.090501
C15	H31	1.088278
C15	H29	1.089626
C16	H32	1.080691
C16	C18	1.385780
C17	H33	1.080825
C17	C18	1.385985

Total SCF energy

	Value	Units
Total Energy	-4428.04550219	Eh
Nuclear Repulsion	2227.79750849	Eh
Electronic Energy	-6655.84301067	Eh
One Electron Energy	-10567.48903608	Eh
Two Electron Energy	3911.64602540	Eh
Potential Energy	-8847.51513118	Eh
Kinetic Energy	4419.46962899	Eh
Virial Ratio	2.00194048
Dispersion correction	-0.016856320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.11398	82.35801	-0.75598
y	-15.32929	15.05899	-0.27030
z	-5.18056	5.55202	0.37146
μ [Debye]			2.24851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04550219	Eh
Final Single Point Energy	-4428.06235851
Nuclear Repulsion	2227.79750849	Eh
Dispersion correction	-0.016856320	Eh

Report data

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