Profenofos_CONF886_octanol

Title:	Profenofos_CONF886_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395371
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_CONF886_octanol
Br	4.776435	1.273751	-0.471634
Cl	0.898446	-2.098739	1.517840
S	-3.558464	-1.134406	0.694838
P	-2.184249	0.199622	-0.053061
O	-0.935313	0.075789	0.984169
O	-2.776822	1.601868	0.400384
O	-1.787221	0.042871	-1.469161
C	-2.895015	-2.719008	0.042830
C	-3.385979	-3.059400	-1.350563
C	-2.826926	-4.399227	-1.805453
C	0.343456	0.376252	0.614342
C	-3.818250	2.279612	-0.343455
C	1.329290	-0.578844	0.832775
C	0.693242	1.600821	0.068138
C	-3.582472	3.763808	-0.253704
C	2.653908	-0.319148	0.518911
C	2.011064	1.872399	-0.258293
C	2.981828	0.909153	-0.032421
H	-3.232657	-3.461386	0.767832
H	-1.806120	-2.699377	0.099620
H	-4.477543	-3.090094	-1.355154
H	-3.088760	-2.277279	-2.050027
H	-1.735931	-4.387386	-1.830942
H	-3.133924	-5.209278	-1.141792
H	-3.176375	-4.645527	-2.808393
H	-3.814815	1.948941	-1.383535
H	-4.778053	2.007253	0.097541
H	-0.055292	2.365611	-0.091326
H	-4.380386	4.283392	-0.784849
H	-3.590206	4.110532	0.779719
H	-2.635476	4.047326	-0.712827
H	3.403404	-1.077356	0.701001
H	2.258363	2.835393	-0.683206

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	1.883203
Cl2	C13	1.721924
S3	C8	1.837455
S3	P4	2.056076
P4	O7	1.479034
P4	O5	1.628196
P4	O6	1.588411
O5	C11	1.364661
O6	C12	1.448173
C8	C9	1.516066
C8	H19	1.091217
C8	H20	1.090552
C9	H22	1.090551
C9	H21	1.092005
C9	C10	1.521381
C10	H25	1.090260
C10	H24	1.091273
C10	H23	1.091357
C11	C14	1.385734
C11	C13	1.389888
C12	C15	1.505485
C12	H26	1.091385
C12	H27	1.090816
C13	C16	1.385845
C14	H28	1.081959
C14	C17	1.384546
C15	H31	1.089944
C15	H30	1.090064
C15	H29	1.090298
C16	H32	1.081564
C16	C18	1.385721
C17	H33	1.081233
C17	C18	1.386089

Solvation input


CPCM Dielectric	-0.02121615Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.06766816	Eh
Nuclear Repulsion	2202.78923235	Eh
Electronic Energy	-6630.85690051	Eh
One Electron Energy	-10517.98731161	Eh
Two Electron Energy	3887.13041110	Eh
Potential Energy	-8847.47846205	Eh
Kinetic Energy	4419.41079389	Eh
Virial Ratio	2.00195883
Dispersion correction	-0.016176343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.92310	74.67870	-1.24440
y	-14.16546	14.57509	0.40962
z	-7.39465	7.52782	0.13317
μ [Debye]			3.34712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06766816	Eh
Final Single Point Energy	-4428.0838445
CPCM Dielectric	-0.02121615	Eh
Nuclear Repulsion	2202.78923235	Eh
Dispersion correction	-0.016176343	Eh

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