diflufenican_CONF38_water

Title:	diflufenican_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358160
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_CONF38_water
H	-2.853467	-0.018506	-1.088314
C	-2.250107	-0.179512	-0.204687
C	-1.924788	-1.451822	0.238501
C	-2.367783	-2.663098	-0.521712
C	-1.125720	-1.629734	1.364177
C	-0.674293	-0.520767	2.058223
C	-1.001295	0.761335	1.637541
H	-0.650863	1.620800	2.195774
C	-1.775245	0.917732	0.499054
O	-2.133819	2.161584	0.033156
F	-3.301486	-2.390773	-1.436520
F	-2.875727	-3.601724	0.287904
F	-1.341815	-3.237858	-1.170033
H	-0.063415	-0.650874	2.940948
H	1.969700	3.972555	-0.752220
C	0.936978	4.077589	-0.444745
C	0.103680	2.969850	-0.427104
C	-1.220184	3.170300	-0.021010
N	-1.707297	4.343161	0.307335
C	-0.901589	5.400238	0.254871
H	-1.346235	6.352687	0.514431
C	0.430732	5.321025	-0.099126
H	1.051286	6.204898	-0.116337
H	-0.853406	-2.620074	1.704658
C	0.574153	1.641810	-0.921996
O	0.053880	1.119265	-1.892166
N	1.584963	1.111139	-0.200256
F	3.456195	-4.066091	0.095766
C	2.998790	-2.811962	-0.012117
C	2.085313	-2.501101	-0.995735
H	1.737094	-3.258515	-1.684575
C	1.616686	-1.199323	-1.101913
H	0.906108	-0.972762	-1.878039
C	2.047234	-0.208104	-0.222004
C	2.977901	-0.581178	0.747425
F	3.414403	0.352760	1.605211
C	3.463763	-1.861829	0.875278
H	4.183134	-2.104120	1.646452
H	1.888365	1.666970	0.588061

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	1.082018
C2	C9	1.387332
C2	C3	1.386009
C3	C4	1.497117
C3	C5	1.391872
C4	F12	1.339591
C4	F11	1.335229
C4	F13	1.342862
C5	C6	1.383941
C5	H24	1.082061
C6	H14	1.081343
C6	C7	1.388412
C7	H8	1.083101
C7	C9	1.385500
C9	O10	1.375792
O10	C18	1.362047
H15	C16	1.082630
C16	C17	1.386284
C16	C22	1.386315
C17	C25	1.493303
C17	C18	1.399181
C18	N19	1.311752
N19	C20	1.330162
C20	H21	1.082701
C20	C22	1.380821
C22	H23	1.080100
C25	O26	1.218592
C25	N27	1.350651
N27	C34	1.398059
N27	H39	1.011160
F28	C29	1.339290
C29	C37	1.380733
C29	C30	1.377889
C30	H31	1.081403
C30	C32	1.387628
C32	C34	1.393602
C32	H33	1.076393
C34	C35	1.394675
C35	C37	1.375673
C35	F36	1.341108
C37	H38	1.082085

Solvation input


CPCM Dielectric	-0.04035451Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
O	1.5200
F	1.7300
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1490.01172583	Eh
Nuclear Repulsion	2712.76937409	Eh
Electronic Energy	-4202.78109992	Eh
One Electron Energy	-7439.51871063	Eh
Two Electron Energy	3236.73761072	Eh
Potential Energy	-2974.43616734	Eh
Kinetic Energy	1484.42444151	Eh
Virial Ratio	2.00376394
Dispersion correction	-0.023996742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.07162	-3.47641	2.59520
y	21.67529	-19.94534	1.72995
z	4.41407	-2.62814	1.78593
μ [Debye]			9.13541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.01172583	Eh
Final Single Point Energy	-1490.03572257
CPCM Dielectric	-0.04035451	Eh
Nuclear Repulsion	2712.76937409	Eh
Dispersion correction	-0.023996742	Eh

Report data

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