Profenofos_CONF501_water

Title:	Profenofos_CONF501_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395242
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_CONF501_water
Br	4.715497	-0.491073	0.177339
Cl	0.073126	1.948893	1.851224
S	-2.247674	-0.583456	0.891434
P	-2.200828	0.332168	-0.960283
O	-0.926430	1.331058	-0.811755
O	-3.374125	1.383924	-1.090639
O	-2.167281	-0.588756	-2.116604
C	-3.202054	-2.097103	0.471667
C	-2.320495	-3.236202	-0.003428
C	-3.157314	-4.458364	-0.351359
C	0.344900	0.868492	-0.600076
C	-3.729394	2.329750	-0.052358
C	0.951738	1.122654	0.623865
C	1.044465	0.200851	-1.590862
C	-5.031364	1.930988	0.590748
C	2.256049	0.722821	0.862456
C	2.348478	-0.209663	-1.365625
C	2.941382	0.054723	-0.140381
H	-3.975598	-1.845258	-0.253656
H	-3.712216	-2.357672	1.399785
H	-1.745288	-2.923769	-0.875261
H	-1.599654	-3.485059	0.777762
H	-3.862442	-4.240136	-1.154878
H	-2.522920	-5.280466	-0.682744
H	-3.730844	-4.808967	0.508120
H	-2.934137	2.408512	0.691618
H	-3.808712	3.295970	-0.547575
H	0.581674	0.016116	-2.550914
H	-4.945399	0.976702	1.110594
H	-5.313182	2.688521	1.322220
H	-5.834090	1.860087	-0.143090
H	2.712716	0.931239	1.820376
H	2.882223	-0.726000	-2.151343

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	1.883168
Cl2	C13	1.720767
S3	P4	2.066257
S3	C8	1.837981
P4	O5	1.626017
P4	O7	1.478616
P4	O6	1.581078
O5	C11	1.369327
O6	C12	1.448734
C8	C9	1.516710
C8	H20	1.090672
C8	H19	1.089904
C9	C10	1.521513
C9	H21	1.090216
C9	H22	1.091696
C10	H24	1.090011
C10	H23	1.091087
C10	H25	1.091129
C11	C14	1.384483
C11	C13	1.389562
C12	C15	1.505896
C12	H26	1.091850
C12	H27	1.088629
C13	C16	1.384926
C14	C17	1.385534
C14	H28	1.081666
C15	H29	1.090088
C15	H30	1.090105
C15	H31	1.089915
C16	H32	1.081477
C16	C18	1.386261
C17	H33	1.081129
C17	C18	1.386599

Solvation input


CPCM Dielectric	-0.02542608Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.05582888	Eh
Nuclear Repulsion	2245.26295737	Eh
Electronic Energy	-6673.31878625	Eh
One Electron Energy	-10602.77052221	Eh
Two Electron Energy	3929.45173596	Eh
Potential Energy	-8847.48085357	Eh
Kinetic Energy	4419.42502468	Eh
Virial Ratio	2.00195292
Dispersion correction	-0.016897568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-77.46301	76.64930	-0.81370
y	-11.01976	11.16593	0.14617
z	-4.00757	5.36832	1.36075
μ [Debye]			4.04706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05582888	Eh
Final Single Point Energy	-4428.07272645
CPCM Dielectric	-0.02542608	Eh
Nuclear Repulsion	2245.26295737	Eh
Dispersion correction	-0.016897568	Eh

Report data

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