Profenofos_CONF559_gas

Title:	Profenofos_CONF559_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395657
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_CONF559_gas
Br	4.809418	-0.393143	-0.644624
Cl	0.520281	0.534388	2.678237
S	-2.132393	-1.353788	-0.800509
P	-2.191920	0.708125	-0.677572
O	-0.934414	1.132949	0.262337
O	-3.319608	1.169298	0.347227
O	-2.242899	1.278031	-2.032806
C	-2.037102	-1.906532	0.944745
C	-3.378875	-2.013379	1.648782
C	-4.341163	-2.991231	0.995029
C	0.352682	0.783821	-0.001274
C	-4.594295	1.616631	-0.144482
C	1.168457	0.479971	1.084643
C	0.886699	0.743348	-1.281858
C	-5.444898	0.493594	-0.695230
C	2.497510	0.136233	0.901082
C	2.211893	0.392123	-1.476227
C	3.009769	0.088427	-0.385088
H	-1.353274	-1.260430	1.493180
H	-1.558767	-2.885574	0.877473
H	-3.175548	-2.330529	2.675796
H	-3.830478	-1.023931	1.725059
H	-5.274819	-3.052713	1.553680
H	-4.583673	-2.692699	-0.025161
H	-3.917691	-3.996137	0.952405
H	-5.074662	2.078435	0.716862
H	-4.443234	2.390020	-0.899467
H	0.271274	0.998463	-2.133910
H	-5.594450	-0.298194	0.038467
H	-6.424804	0.887768	-0.966050
H	-5.009167	0.054433	-1.592265
H	3.112012	-0.093868	1.759950
H	2.611380	0.361416	-2.479921

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	1.880959
Cl2	C13	1.721231
S3	P4	2.066432
S3	C8	1.833172
P4	O5	1.626415
P4	O6	1.592034
P4	O7	1.471071
O5	C11	1.359411
O6	C12	1.437606
C8	H19	1.088967
C8	H20	1.091720
C8	C9	1.519026
C9	H21	1.093930
C9	H22	1.090308
C9	C10	1.519732
C10	H23	1.089764
C10	H25	1.091321
C10	H24	1.090284
C11	C13	1.391772
C11	C14	1.388059
C12	C15	1.512634
C12	H26	1.089004
C12	H27	1.091308
C13	C16	1.385003
C14	C17	1.384658
C14	H28	1.081584
C15	H31	1.089677
C15	H30	1.090382
C15	H29	1.089773
C16	H32	1.080839
C16	C18	1.385254
C17	H33	1.080710
C17	C18	1.385432

Total SCF energy

	Value	Units
Total Energy	-4428.04559779	Eh
Nuclear Repulsion	2249.88824304	Eh
Electronic Energy	-6677.93384083	Eh
One Electron Energy	-10611.14417333	Eh
Two Electron Energy	3933.21033250	Eh
Potential Energy	-8847.50543887	Eh
Kinetic Energy	4419.45984108	Eh
Virial Ratio	2.00194272
Dispersion correction	-0.018552108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.95236	83.99912	-0.95325
y	-7.70491	7.13567	-0.56923
z	6.48737	-5.73504	0.75233
μ [Debye]			3.40896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04559779	Eh
Final Single Point Energy	-4428.0641499
Nuclear Repulsion	2249.88824304	Eh
Dispersion correction	-0.018552108	Eh

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