diflufenican_CONF61_octanol

Title:	diflufenican_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358168
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_CONF61_octanol
H	-2.801157	0.260252	1.333980
C	-2.790569	-0.504665	0.567920
C	-3.875315	-1.353644	0.382181
C	-5.089587	-1.146808	1.233778
C	-3.844774	-2.341623	-0.593051
C	-2.715964	-2.481307	-1.385453
C	-1.633412	-1.631901	-1.225065
H	-0.753302	-1.732621	-1.847369
C	-1.684783	-0.650055	-0.250400
O	-0.560281	0.124999	-0.079187
F	-4.784911	-1.096933	2.537407
F	-5.996145	-2.115038	1.080140
F	-5.701218	0.010014	0.941702
H	-2.682971	-3.254785	-2.140669
H	1.438358	4.135811	-0.341687
C	0.541015	3.535659	-0.402439
C	0.628360	2.161893	-0.204738
C	-0.583672	1.457509	-0.300088
N	-1.732613	2.011556	-0.594725
C	-1.784285	3.324423	-0.783070
H	-2.757231	3.735911	-1.024433
C	-0.673284	4.137843	-0.682453
H	-0.750406	5.205051	-0.832243
H	-4.682850	-3.007451	-0.743425
C	1.997741	1.601949	0.018285
O	2.975444	2.326401	-0.079440
N	2.119245	0.291610	0.320988
F	7.052650	-2.093924	0.857105
C	5.852471	-1.516010	0.734841
C	5.018454	-1.459187	1.833114
H	5.326684	-1.873573	2.783398
C	3.785005	-0.841864	1.691349
H	3.120583	-0.770121	2.542564
C	3.381738	-0.309827	0.474694
C	4.253254	-0.410653	-0.602759
F	3.869410	0.066402	-1.787792
C	5.495922	-0.998858	-0.496052
H	6.158424	-1.061040	-1.349981
H	1.298815	-0.275288	0.473124

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	1.082616
C2	C9	1.383311
C2	C3	1.389942
C3	C5	1.388565
C3	C4	1.497483
C4	F11	1.339688
C4	F12	1.335261
C4	F13	1.340760
C5	H24	1.080884
C5	C6	1.386227
C6	C7	1.385328
C6	H14	1.081530
C7	H8	1.082590
C7	C9	1.384425
C9	O10	1.376418
O10	C18	1.350899
H15	C16	1.081248
C16	C17	1.390665
C16	C22	1.384036
C17	C18	1.405087
C17	C25	1.496155
C18	N19	1.309139
N19	C20	1.327314
C20	H21	1.083606
C20	C22	1.380615
C22	H23	1.080425
C25	O26	1.220772
C25	N27	1.350326
N27	C34	1.406855
N27	H39	1.008774
F28	C29	1.337671
C29	C37	1.381908
C29	C30	1.380223
C30	H31	1.081555
C30	C32	1.386572
C32	C34	1.387781
C32	H33	1.082206
C34	C35	1.389464
C35	C37	1.378983
C35	F36	1.333874
C37	H38	1.082576

Solvation input


CPCM Dielectric	-0.03055189Eh
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	-1490.02485128	Eh
Nuclear Repulsion	2506.13888926	Eh
Electronic Energy	-3996.16374054	Eh
One Electron Energy	-7026.73149583	Eh
Two Electron Energy	3030.56775529	Eh
Potential Energy	-2974.48622122	Eh
Kinetic Energy	1484.46136994	Eh
Virial Ratio	2.00374781
Dispersion correction	-0.017638092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.68070	-8.42071	-0.74002
y	6.45711	-7.26562	-0.80851
z	-5.33558	5.20495	-0.13063
μ [Debye]			2.80564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.02485128	Eh
Final Single Point Energy	-1490.04248937
CPCM Dielectric	-0.03055189	Eh
Nuclear Repulsion	2506.13888926	Eh
Dispersion correction	-0.017638092	Eh

Report data

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