Profenofos_CONF81_gas

Title:	Profenofos_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395581
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_CONF81_gas
Br	4.355918	-0.607477	1.143538
Cl	0.694288	0.360464	-2.843138
S	-2.459445	-1.175235	0.588517
P	-2.558008	0.743538	-0.191468
O	-1.081077	1.158723	-0.711861
O	-2.642922	1.628850	1.137304
O	-3.571952	0.943015	-1.234740
C	-2.979543	-2.144732	-0.876709
C	-1.919394	-2.264721	-1.957367
C	-0.625027	-2.911623	-1.492842
C	0.120654	0.745111	-0.237573
C	-3.899096	1.773228	1.822435
C	1.077885	0.349039	-1.168159
C	0.446074	0.732489	1.110670
C	-4.677949	2.958112	1.301401
C	2.339072	-0.053555	-0.761602
C	1.701810	0.324373	1.528815
C	2.642739	-0.065767	0.589723
H	-3.896522	-1.703247	-1.263385
H	-3.228836	-3.123406	-0.462069
H	-2.356342	-2.856185	-2.767419
H	-1.721031	-1.280482	-2.385278
H	0.089667	-2.974950	-2.312471
H	-0.154680	-2.342170	-0.691157
H	-0.796879	-3.923869	-1.122667
H	-4.483150	0.851756	1.742557
H	-3.641868	1.902690	2.873480
H	-0.277473	1.056066	1.845500
H	-4.959631	2.819496	0.259125
H	-5.589704	3.079849	1.886988
H	-4.099764	3.877477	1.386907
H	3.065740	-0.355520	-1.502495
H	1.936188	0.318799	2.583884

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	1.880198
Cl2	C13	1.718381
S3	P4	2.073591
S3	C8	1.832297
P4	O7	1.468431
P4	O6	1.598944
P4	O5	1.620035
O5	C11	1.356533
O6	C12	1.438132
C8	H20	1.091731
C8	H19	1.088705
C8	C9	1.518596
C9	H22	1.091413
C9	H21	1.094046
C9	C10	1.519754
C10	H23	1.089307
C10	H25	1.091423
C10	H24	1.090047
C11	C14	1.387017
C11	C13	1.392535
C12	H27	1.089781
C12	C15	1.510642
C12	H26	1.093897
C13	C16	1.384905
C14	C17	1.385019
C14	H28	1.080832
C15	H31	1.089422
C15	H29	1.088530
C15	H30	1.090426
C16	C18	1.385078
C16	H32	1.080811
C17	H33	1.080803
C17	C18	1.385442

Total SCF energy

	Value	Units
Total Energy	-4428.04508634	Eh
Nuclear Repulsion	2280.71543647	Eh
Electronic Energy	-6708.76052281	Eh
One Electron Energy	-10672.92140897	Eh
Two Electron Energy	3964.16088615	Eh
Potential Energy	-8847.50201384	Eh
Kinetic Energy	4419.45692750	Eh
Virial Ratio	2.00194326
Dispersion correction	-0.019115542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.36754	66.98864	-0.37890
y	0.23000	-0.70254	-0.47254
z	-6.51651	7.55260	1.03610
μ [Debye]			3.05054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04508634	Eh
Final Single Point Energy	-4428.06420188
Nuclear Repulsion	2280.71543647	Eh
Dispersion correction	-0.019115542	Eh

Report data

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