Profenofos_CONF880_gas

Title:	Profenofos_CONF880_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395561
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_CONF880_gas
Br	3.924949	2.752763	-0.538595
Cl	0.228829	0.186431	2.632252
S	-2.738111	-2.772071	0.607002
P	-1.823540	-1.216402	-0.398786
O	-0.339583	-1.407097	0.243329
O	-2.304346	0.144636	0.284547
O	-1.901136	-1.237741	-1.872583
C	-3.839259	-3.437731	-0.698359
C	-5.265427	-2.920234	-0.618983
C	-5.396057	-1.422442	-0.837806
C	0.609613	-0.448858	0.044215
C	-2.753640	1.279109	-0.471862
C	0.988120	0.367447	1.103778
C	1.217185	-0.296291	-1.192110
C	-1.607780	2.188059	-0.850854
C	1.979392	1.321446	0.933860
C	2.204975	0.656764	-1.374627
C	2.577758	1.460555	-0.308284
H	-3.810831	-4.517066	-0.546595
H	-3.387469	-3.232130	-1.668236
H	-5.840900	-3.455203	-1.380341
H	-5.702165	-3.195860	0.343531
H	-4.944960	-0.864448	-0.016920
H	-4.912910	-1.114600	-1.766239
H	-6.443676	-1.127869	-0.892484
H	-3.297310	0.951096	-1.359336
H	-3.458164	1.793533	0.181298
H	0.916459	-0.934708	-2.011760
H	-0.928265	1.705631	-1.552819
H	-1.999091	3.085164	-1.331935
H	-1.039334	2.498143	0.025679
H	2.268342	1.945107	1.768055
H	2.674329	0.764744	-2.342178

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	1.880896
Cl2	C13	1.716252
S3	C8	1.832920
S3	P4	2.065952
P4	O7	1.475993
P4	O5	1.628129
P4	O6	1.597042
O5	C11	1.363393
O6	C12	1.435635
C8	C9	1.519230
C8	H20	1.089517
C8	H19	1.090323
C9	H22	1.092311
C9	C10	1.519318
C9	H21	1.094087
C10	H25	1.089619
C10	H24	1.090956
C10	H23	1.090275
C11	C13	1.390070
C11	C14	1.385973
C12	H27	1.089773
C12	H26	1.091229
C12	C15	1.510900
C13	C16	1.386220
C14	C17	1.384686
C14	H28	1.081591
C15	H29	1.089602
C15	H31	1.089767
C15	H30	1.090578
C16	C18	1.385754
C16	H32	1.080892
C17	H33	1.080790
C17	C18	1.386411

Total SCF energy

	Value	Units
Total Energy	-4428.04385673	Eh
Nuclear Repulsion	2263.55139111	Eh
Electronic Energy	-6691.59524784	Eh
One Electron Energy	-10638.83678165	Eh
Two Electron Energy	3947.24153380	Eh
Potential Energy	-8847.51283730	Eh
Kinetic Energy	4419.46898057	Eh
Virial Ratio	2.00194025
Dispersion correction	-0.019256176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.22469	71.37567	-0.84901
y	-30.29520	30.47655	0.18135
z	-9.79482	9.49139	-0.30343
μ [Debye]			2.33760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04385673	Eh
Final Single Point Energy	-4428.06311291
Nuclear Repulsion	2263.55139111	Eh
Dispersion correction	-0.019256176	Eh

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