Profenofos_CONF81_octanol

Title:	Profenofos_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395407
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_octanol
Br	4.372222	-0.609662	1.121083
Cl	0.719550	0.458553	-2.855448
S	-2.512729	-1.178003	0.597443
P	-2.564303	0.725617	-0.202674
O	-1.080965	1.128635	-0.715461
O	-2.675725	1.646091	1.087881
O	-3.531856	0.928861	-1.298706
C	-2.985033	-2.185664	-0.860816
C	-1.922227	-2.281077	-1.938922
C	-0.607631	-2.878349	-1.468654
C	0.124270	0.718903	-0.239755
C	-3.926536	1.799328	1.800992
C	1.095945	0.380353	-1.177678
C	0.436342	0.658648	1.109592
C	-4.682211	3.009680	1.316609
C	2.362233	-0.014927	-0.781334
C	1.697215	0.256257	1.520652
C	2.651088	-0.076506	0.572637
H	-3.925356	-1.799895	-1.251183
H	-3.191454	-3.167186	-0.429614
H	-2.343623	-2.903636	-2.733590
H	-1.756940	-1.298975	-2.386867
H	0.101359	-2.949613	-2.293671
H	-0.140832	-2.277043	-0.687526
H	-0.751300	-3.884454	-1.069599
H	-4.530746	0.893367	1.709127
H	-3.647124	1.901582	2.848467
H	-0.290550	0.939262	1.859624
H	-5.007143	2.898433	0.282388
H	-5.571310	3.142890	1.934133
H	-4.080569	3.915018	1.399952
H	3.099463	-0.272634	-1.529578
H	1.916228	0.216255	2.578774

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	1.883441
Cl2	C13	1.721250
S3	P4	2.065579
S3	C8	1.834386
P4	O7	1.476060
P4	O6	1.589094
P4	O5	1.620391
O5	C11	1.358958
O6	C12	1.447942
C8	H20	1.091756
C8	H19	1.088766
C8	C9	1.516896
C9	H22	1.092016
C9	H21	1.093916
C9	C10	1.518568
C10	H23	1.090137
C10	H25	1.091848
C10	H24	1.090702
C11	C14	1.386274
C11	C13	1.392289
C12	H27	1.088913
C12	C15	1.506859
C12	H26	1.092829
C13	C16	1.384493
C14	C17	1.385889
C14	H28	1.081510
C15	H31	1.090209
C15	H29	1.089757
C15	H30	1.090678
C16	C18	1.385809
C16	H32	1.081568
C17	H33	1.081290
C17	C18	1.385402

Solvation input


CPCM Dielectric	-0.02193899Eh
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	-4428.06700853	Eh
Nuclear Repulsion	2275.62105657	Eh
Electronic Energy	-6703.68806510	Eh
One Electron Energy	-10663.22811498	Eh
Two Electron Energy	3959.54004988	Eh
Potential Energy	-8847.47854142	Eh
Kinetic Energy	4419.41153289	Eh
Virial Ratio	2.00195851
Dispersion correction	-0.019077566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.55496	67.12002	-0.43495
y	0.13016	-0.98272	-0.85255
z	-6.10602	7.79336	1.68735
μ [Debye]			4.93080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06700853	Eh
Final Single Point Energy	-4428.08608609
CPCM Dielectric	-0.02193899	Eh
Nuclear Repulsion	2275.62105657	Eh
Dispersion correction	-0.019077566	Eh

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