diflufenican_CONF9_water

Title:	diflufenican_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358151
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_CONF9_water
H	-2.174846	-0.289072	-1.542977
C	-1.956652	-0.539010	-0.512515
C	-2.407435	-1.717785	0.059184
C	-3.133031	-2.716769	-0.783211
C	-2.100429	-2.032421	1.377514
C	-1.328182	-1.150501	2.112335
C	-0.846916	0.023901	1.552586
H	-0.217838	0.668507	2.146870
C	-1.166128	0.322166	0.235956
O	-0.678803	1.397026	-0.459679
F	-3.793599	-2.153016	-1.799341
F	-4.019543	-3.426394	-0.078082
F	-2.279729	-3.604460	-1.321973
H	-1.078509	-1.383522	3.138365
H	2.625920	4.426004	-0.341216
C	1.733724	4.006325	0.104780
C	1.134412	2.889930	-0.463849
C	-0.025977	2.419273	0.147418
N	-0.566211	2.960921	1.214556
C	0.046381	3.999428	1.771111
H	-0.413609	4.405581	2.663287
C	1.199308	4.561199	1.253795
H	1.659020	5.413696	1.732121
H	-2.446382	-2.949806	1.833441
C	1.687627	2.372540	-1.750770
O	1.890235	3.154616	-2.669257
N	1.976334	1.060832	-1.876706
F	1.635474	-2.936674	1.893470
C	1.747979	-1.978341	0.965679
C	1.140399	-2.157044	-0.260443
H	0.586707	-3.059106	-0.481572
C	1.213771	-1.128930	-1.182707
H	0.716985	-1.232865	-2.138471
C	1.896942	0.050108	-0.904651
C	2.542359	0.151019	0.320481
F	3.268486	1.240757	0.589194
C	2.461574	-0.838968	1.279354
H	2.950546	-0.722935	2.237833
H	2.248462	0.767747	-2.807566

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	1.082557
C2	C9	1.388078
C2	C3	1.385480
C3	C5	1.389692
C3	C4	1.494687
C4	F13	1.344018
C4	F11	1.336670
C4	F12	1.336667
C5	C6	1.383514
C5	H24	1.081272
C6	H14	1.081375
C6	C7	1.387139
C7	H8	1.079087
C7	C9	1.387218
C9	O10	1.369933
O10	C18	1.356369
H15	C16	1.082154
C16	C22	1.383373
C16	C17	1.388831
C17	C25	1.493287
C17	C18	1.393437
C18	N19	1.313019
N19	C20	1.327976
C20	H21	1.082834
C20	C22	1.382911
C22	H23	1.080223
C25	O26	1.223238
C25	N27	1.348996
N27	H39	1.013140
N27	C34	1.404549
F28	C29	1.338602
C29	C37	1.380500
C29	C30	1.380023
C30	H31	1.081290
C30	C32	1.383103
C32	C34	1.390744
C32	H33	1.082166
C34	C35	1.388414
C35	C37	1.380593
C35	F36	1.336786
C37	H38	1.082238

Solvation input


CPCM Dielectric	-0.03758949Eh
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	-1490.00917375	Eh
Nuclear Repulsion	2765.39871248	Eh
Electronic Energy	-4255.40788623	Eh
One Electron Energy	-7544.47780385	Eh
Two Electron Energy	3289.06991762	Eh
Potential Energy	-2974.48515770	Eh
Kinetic Energy	1484.47598395	Eh
Virial Ratio	2.00372737
Dispersion correction	-0.025879782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.14266	-7.90382	1.23884
y	15.73797	-16.05966	-0.32169
z	6.69297	-5.10013	1.59284
μ [Debye]			5.19382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.00917375	Eh
Final Single Point Energy	-1490.03505353
CPCM Dielectric	-0.03758949	Eh
Nuclear Repulsion	2765.39871248	Eh
Dispersion correction	-0.025879782	Eh

Report data

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