diflufenican_CONF2_octanol

Title:	diflufenican_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358185
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H11F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diflufenican_CONF2_octanol
H	-2.821040	0.478624	1.039654
C	-2.712720	-0.352701	0.356105
C	-3.736408	-1.272702	0.175173
C	-5.003134	-1.110441	0.956559
C	-3.576581	-2.357118	-0.679048
C	-2.382466	-2.512855	-1.363091
C	-1.358379	-1.590907	-1.211335
H	-0.425476	-1.708008	-1.747774
C	-1.535043	-0.519704	-0.352986
O	-0.463418	0.320186	-0.170605
F	-5.330206	0.175462	1.125603
F	-4.899428	-1.644852	2.182736
F	-6.042521	-1.706324	0.362686
H	-2.249536	-3.356204	-2.026957
H	1.286052	4.442387	-0.060647
C	0.449681	3.792550	-0.281218
C	0.583686	2.421763	-0.105002
C	-0.553243	1.649780	-0.389325
N	-1.677012	2.141179	-0.844695
C	-1.771382	3.452897	-1.031902
H	-2.716899	3.813165	-1.419291
C	-0.738918	4.326285	-0.752706
H	-0.855638	5.389385	-0.905838
H	-4.367259	-3.081528	-0.817505
C	1.905998	1.915434	0.375719
O	2.611697	2.619624	1.076903
N	2.268398	0.691058	-0.071147
F	6.864001	-2.291148	0.543657
C	5.755716	-1.547964	0.426664
C	5.709961	-0.294941	0.997033
H	6.559058	0.091869	1.544404
C	4.564458	0.477218	0.859650
H	4.546309	1.457364	1.305092
C	3.458886	0.001070	0.155959
C	3.562262	-1.280176	-0.388339
F	2.509807	-1.763445	-1.068492
C	4.683745	-2.066806	-0.273173
H	4.716143	-3.052436	-0.719476
H	1.597130	0.203849	-0.645152

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.081699
C2	C9	1.384783
C2	C3	1.388191
C3	C5	1.389675
C3	C4	1.497160
C4	F12	1.341589
C4	F13	1.337194
C4	F11	1.337572
C5	C6	1.384947
C5	H24	1.081255
C6	H14	1.081492
C6	C7	1.386280
C7	C9	1.383997
C7	H8	1.082491
C9	O10	1.373702
O10	C18	1.350454
H15	C16	1.081876
C16	C17	1.388548
C16	C22	1.385620
C17	C25	1.495316
C17	C18	1.403355
C18	N19	1.308316
N19	C20	1.328366
C20	C22	1.380847
C20	H21	1.083451
C22	H23	1.080396
C25	O26	1.218833
C25	N27	1.352819
N27	H39	1.008690
N27	C34	1.394605
F28	C29	1.339517
C29	C37	1.381337
C29	C30	1.377491
C30	H31	1.081759
C30	C32	1.388265
C32	H33	1.076770
C32	C34	1.394341
C34	C35	1.395901
C35	C37	1.374691
C35	F36	1.343063
C37	H38	1.082452

Solvation input


CPCM Dielectric	-0.02546877Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
O	1.6280
F	1.7300
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1490.02531300	Eh
Nuclear Repulsion	2517.88777888	Eh
Electronic Energy	-4007.91309187	Eh
One Electron Energy	-7049.69172852	Eh
Two Electron Energy	3041.77863664	Eh
Potential Energy	-2974.47918808	Eh
Kinetic Energy	1484.45387508	Eh
Virial Ratio	2.00375319
Dispersion correction	-0.017868791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.30193	-11.22530	0.07664
y	11.26854	-11.23203	0.03652
z	-7.47159	5.89640	-1.57520
μ [Debye]			4.00964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.025313	Eh
Final Single Point Energy	-1490.04318179
CPCM Dielectric	-0.02546877	Eh
Nuclear Repulsion	2517.88777888	Eh
Dispersion correction	-0.017868791	Eh

Report data

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