Profenofos_CONF889_gas

Title:	Profenofos_CONF889_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395558
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_CONF889_gas
Br	4.607701	1.266197	-0.385397
Cl	-0.176593	1.767956	2.295485
S	-3.759043	-1.297944	0.710560
P	-2.174804	-0.434996	-0.276417
O	-0.971330	-0.629921	0.814123
O	-2.548157	1.106941	-0.159819
O	-1.826477	-0.933596	-1.620225
C	-3.296914	-3.065331	0.554900
C	-3.663854	-3.682412	-0.783178
C	-3.291080	-5.158699	-0.826094
C	0.287228	-0.197853	0.511220
C	-2.525748	1.980535	-1.301788
C	0.797618	0.920121	1.163018
C	1.073852	-0.868101	-0.413068
C	-1.132988	2.491777	-1.585712
C	2.088255	1.356935	0.905225
C	2.361559	-0.438425	-0.682317
C	2.859564	0.673992	-0.021479
H	-3.835971	-3.551026	1.370515
H	-2.234603	-3.176740	0.777296
H	-4.735665	-3.560637	-0.952754
H	-3.156860	-3.144134	-1.583949
H	-2.219426	-5.303661	-0.680350
H	-3.809899	-5.728782	-0.053506
H	-3.551788	-5.597391	-1.788728
H	-2.937589	1.470270	-2.174276
H	-3.196868	2.798155	-1.041737
H	0.673195	-1.732766	-0.922965
H	-0.705760	2.981281	-0.710882
H	-0.467194	1.687102	-1.897420
H	-1.170793	3.221934	-2.394942
H	2.470615	2.224905	1.424046
H	2.964710	-0.969925	-1.404682

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	1.881257
Cl2	C13	1.717671
S3	P4	2.056360
S3	C8	1.833426
P4	O7	1.475044
P4	O6	1.590773
P4	O5	1.635733
O5	C11	1.364698
O6	C12	1.437971
C8	H20	1.091044
C8	H19	1.091655
C8	C9	1.518515
C9	H22	1.089963
C9	H21	1.091954
C9	C10	1.523229
C10	H23	1.091191
C10	H25	1.089534
C10	H24	1.091357
C11	C13	1.391116
C11	C14	1.386477
C12	H26	1.091430
C12	H27	1.089280
C12	C15	1.510550
C13	C16	1.386725
C14	C17	1.383946
C14	H28	1.080818
C15	H29	1.089709
C15	H30	1.089929
C15	H31	1.090602
C16	H32	1.081086
C16	C18	1.385680
C17	C18	1.386430
C17	H33	1.080784

Total SCF energy

	Value	Units
Total Energy	-4428.04483008	Eh
Nuclear Repulsion	2243.37166997	Eh
Electronic Energy	-6671.41650005	Eh
One Electron Energy	-10598.51141028	Eh
Two Electron Energy	3927.09491023	Eh
Potential Energy	-8847.50652785	Eh
Kinetic Energy	4419.46169777	Eh
Virial Ratio	2.00194212
Dispersion correction	-0.017870678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.94626	64.63125	-0.31502
y	-31.03081	30.77875	-0.25207
z	-10.63196	10.43495	-0.19701
μ [Debye]			1.14123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04483008	Eh
Final Single Point Energy	-4428.06270076
Nuclear Repulsion	2243.37166997	Eh
Dispersion correction	-0.017870678	Eh

Report data

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