Profenofos_CONF880_octanol

Title:	Profenofos_CONF880_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395374
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_octanol
Br	4.053986	2.708514	-0.235942
Cl	0.409118	-0.278738	2.620005
S	-2.739682	-2.633090	0.695543
P	-1.824483	-1.185610	-0.460147
O	-0.297707	-1.425498	0.047841
O	-2.149423	0.223545	0.197405
O	-2.030345	-1.280431	-1.922148
C	-3.854613	-3.464054	-0.504161
C	-5.273452	-2.928378	-0.505620
C	-5.412921	-1.495161	-0.984742
C	0.652858	-0.449894	-0.052313
C	-2.767976	1.321029	-0.512601
C	1.106189	0.161029	1.110483
C	1.197954	-0.093299	-1.273842
C	-1.729245	2.302613	-0.987996
C	2.120592	1.103453	1.064416
C	2.204820	0.856789	-1.337793
C	2.659627	1.443344	-0.166886
H	-3.841229	-4.507138	-0.186012
H	-3.398239	-3.425303	-1.492526
H	-5.851319	-3.590070	-1.157817
H	-5.704080	-3.033499	0.492974
H	-4.930776	-0.792404	-0.302819
H	-4.982815	-1.358660	-1.977980
H	-6.464629	-1.211414	-1.040373
H	-3.363791	0.947444	-1.345289
H	-3.447875	1.780214	0.203022
H	0.849455	-0.569672	-2.180968
H	-1.074865	1.864026	-1.741008
H	-2.231387	3.157879	-1.442587
H	-1.119081	2.673920	-0.164757
H	2.469093	1.559522	1.981292
H	2.621862	1.119389	-2.300220

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	1.884054
Cl2	C13	1.719872
S3	C8	1.836535
S3	P4	2.066012
P4	O7	1.479465
P4	O5	1.626851
P4	O6	1.588609
O5	C11	1.365799
O6	C12	1.446094
C8	H19	1.090606
C8	C9	1.516593
C8	H20	1.089332
C9	C10	1.517604
C9	H21	1.094133
C9	H22	1.092557
C10	H24	1.090938
C10	H25	1.090732
C10	H23	1.091490
C11	C13	1.389543
C11	C14	1.384349
C12	H27	1.088683
C12	H26	1.089922
C12	C15	1.506144
C13	C16	1.385388
C14	C17	1.385834
C14	H28	1.082248
C15	H29	1.089770
C15	H31	1.089904
C15	H30	1.090999
C16	H32	1.081718
C16	C18	1.386430
C17	H33	1.081272
C17	C18	1.386333

Solvation input


CPCM Dielectric	-0.01974927Eh
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	-4428.06541905	Eh
Nuclear Repulsion	2250.26701032	Eh
Electronic Energy	-6678.33242936	Eh
One Electron Energy	-10612.92022198	Eh
Two Electron Energy	3934.58779262	Eh
Potential Energy	-8847.49123851	Eh
Kinetic Energy	4419.42581946	Eh
Virial Ratio	2.00195491
Dispersion correction	-0.018633095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.32511	73.19279	-1.13232
y	-28.90238	29.32608	0.42371
z	-12.78177	12.42753	-0.35424
μ [Debye]			3.20223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06541905	Eh
Final Single Point Energy	-4428.08405214
CPCM Dielectric	-0.01974927	Eh
Nuclear Repulsion	2250.26701032	Eh
Dispersion correction	-0.018633095	Eh

Report data

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