diflufenican_CONF57_octanol

Title:	diflufenican_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358171
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_CONF57_octanol
H	-2.582739	0.063078	1.041678
C	-2.708565	-0.580168	0.179104
C	-3.834456	-1.381586	0.036399
C	-4.882397	-1.322118	1.103873
C	-3.976247	-2.216761	-1.063919
C	-2.980946	-2.246595	-2.028287
C	-1.860479	-1.440048	-1.909898
H	-1.085732	-1.454314	-2.666205
C	-1.738338	-0.613100	-0.806406
O	-0.583679	0.126004	-0.688875
F	-5.964453	-2.044296	0.803437
F	-5.296795	-0.065845	1.318352
F	-4.420924	-1.777570	2.277234
H	-3.083490	-2.899742	-2.884794
H	1.369066	4.150650	-0.321787
C	0.477070	3.557922	-0.473006
C	0.569145	2.171479	-0.462667
C	-0.631290	1.476529	-0.673178
N	-1.785565	2.056264	-0.887332
C	-1.848172	3.382083	-0.878386
H	-2.826361	3.815998	-1.047990
C	-0.743556	4.182617	-0.664833
H	-0.831574	5.259358	-0.659527
H	-4.847023	-2.846200	-1.182095
C	1.933191	1.580493	-0.303456
O	2.918543	2.236267	-0.595644
N	2.027825	0.327813	0.195210
F	6.855908	-2.303401	0.509435
C	5.678556	-1.671503	0.437425
C	4.690113	-2.182548	-0.379303
H	4.856939	-3.082478	-0.955078
C	3.486463	-1.501070	-0.457750
H	2.702434	-1.870324	-1.106097
C	3.260475	-0.345206	0.277894
C	4.278692	0.110936	1.104662
F	4.069927	1.193468	1.854453
C	5.499426	-0.527356	1.189941
H	6.281744	-0.147660	1.834582
H	1.192072	-0.215606	0.346254

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	1.083343
C2	C9	1.383349
C2	C3	1.389340
C3	C4	1.497070
C3	C5	1.388640
C4	F12	1.340130
C4	F13	1.340586
C4	F11	1.335158
C5	H24	1.080930
C5	C6	1.386189
C6	C7	1.385634
C6	H14	1.081998
C7	H8	1.082791
C7	C9	1.384361
C9	O10	1.375982
O10	C18	1.351455
H15	C16	1.081596
C16	C17	1.389535
C16	C22	1.384547
C17	C18	1.402966
C17	C25	1.495070
C18	N19	1.309315
N19	C20	1.327327
C20	C22	1.380810
C20	H21	1.083467
C22	H23	1.080346
C25	N27	1.351603
C25	O26	1.219152
N27	C34	1.406847
N27	H39	1.008267
F28	C29	1.338147
C29	C37	1.381101
C29	C30	1.380301
C30	H31	1.081306
C30	C32	1.385402
C32	C34	1.388620
C32	H33	1.082314
C34	C35	1.388660
C35	F36	1.333284
C35	C37	1.380174
C37	H38	1.082475

Solvation input


CPCM Dielectric	-0.03192175Eh
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	-1490.02514610	Eh
Nuclear Repulsion	2508.19894776	Eh
Electronic Energy	-3998.22409387	Eh
One Electron Energy	-7030.71666461	Eh
Two Electron Energy	3032.49257074	Eh
Potential Energy	-2974.48896247	Eh
Kinetic Energy	1484.46381636	Eh
Virial Ratio	2.00374636
Dispersion correction	-0.017763096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.40663	-6.35627	-0.94964
y	5.66161	-6.51680	-0.85518
z	-13.72869	12.88612	-0.84257
μ [Debye]			3.89075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.0251461	Eh
Final Single Point Energy	-1490.0429092
CPCM Dielectric	-0.03192175	Eh
Nuclear Repulsion	2508.19894776	Eh
Dispersion correction	-0.017763096	Eh

Report data

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