diflufenican_CONF12_octanol

Title:	diflufenican_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358187
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_CONF12_octanol
H	-1.509892	-0.324632	1.524574
C	-1.652459	-0.365760	0.451041
C	-1.770676	-1.575896	-0.220442
C	-1.715729	-2.835762	0.586001
C	-1.926397	-1.609662	-1.598704
C	-1.990875	-0.414386	-2.298984
C	-1.899532	0.803606	-1.645200
H	-1.980059	1.724915	-2.208775
C	-1.716915	0.815765	-0.268454
O	-1.639939	1.975286	0.454959
F	-2.616819	-2.820714	1.577590
F	-0.517314	-3.006757	1.162204
F	-1.957873	-3.926506	-0.144606
H	-2.126714	-0.430877	-3.371818
H	1.535895	4.333038	-1.789647
C	0.600988	4.295547	-1.244977
C	0.155561	3.087279	-0.725410
C	-1.078541	3.097244	-0.068257
N	-1.782635	4.185121	0.136082
C	-1.314370	5.340778	-0.318469
H	-1.916910	6.216863	-0.109733
C	-0.135504	5.448234	-1.034430
H	0.197632	6.404881	-1.410722
H	-2.006173	-2.545442	-2.133803
C	0.981394	1.864396	-0.957979
O	1.393318	1.596086	-2.071492
N	1.235728	1.139768	0.156029
F	3.445911	-3.870073	0.791767
C	2.916425	-2.653798	0.610605
C	2.658886	-2.208174	-0.667613
H	2.880076	-2.831325	-1.523762
C	2.110799	-0.947249	-0.851453
H	1.911972	-0.615147	-1.856812
C	1.821114	-0.125602	0.236529
C	2.100089	-0.632252	1.504999
F	1.814014	0.133631	2.568988
C	2.643006	-1.878142	1.719750
H	2.843331	-2.228453	2.724493
H	0.936561	1.541883	1.033441

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	1.083739
C2	C9	1.384857
C2	C3	1.388990
C3	C4	1.496874
C3	C5	1.387442
C4	F12	1.340689
C4	F11	1.339940
C4	F13	1.334969
C5	C6	1.386807
C5	H24	1.080916
C6	H14	1.081525
C6	C7	1.385381
C7	C9	1.388858
C7	H8	1.083010
C9	O10	1.368846
O10	C18	1.359306
H15	C16	1.082646
C16	C22	1.383993
C16	C17	1.388620
C17	C25	1.493831
C17	C18	1.398198
C18	N19	1.311861
N19	C20	1.327189
C20	C22	1.383428
C20	H21	1.083582
C22	H23	1.080624
C25	N27	1.353065
C25	O26	1.217203
N27	C34	1.396538
N27	H39	1.010470
F28	C29	1.338843
C29	C37	1.380798
C29	C30	1.377951
C30	H31	1.081773
C30	C32	1.387130
C32	C34	1.393817
C32	H33	1.077298
C34	C35	1.394108
C35	C37	1.375907
C35	F36	1.341823
C37	H38	1.082754

Solvation input


CPCM Dielectric	-0.03010643Eh
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	-1490.02062391	Eh
Nuclear Repulsion	2726.69916835	Eh
Electronic Energy	-4216.71979226	Eh
One Electron Energy	-7467.37437542	Eh
Two Electron Energy	3250.65458316	Eh
Potential Energy	-2974.45864944	Eh
Kinetic Energy	1484.43802553	Eh
Virial Ratio	2.00376075
Dispersion correction	-0.023508424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52982	-0.15635	0.37347
y	23.11816	-21.35749	1.76067
z	-14.10815	13.50622	-0.60193
μ [Debye]			4.82390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.02062391	Eh
Final Single Point Energy	-1490.04413233
CPCM Dielectric	-0.03010643	Eh
Nuclear Repulsion	2726.69916835	Eh
Dispersion correction	-0.023508424	Eh

Report data

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