diflufenican_CONF34_water

Title:	diflufenican_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358164
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_CONF34_water
H	-2.794108	-0.035140	-1.114088
C	-2.198160	-0.190407	-0.224594
C	-1.849686	-1.458304	0.211653
C	-2.264576	-2.670336	-0.562212
C	-1.057133	-1.628635	1.342538
C	-0.638240	-0.515489	2.050342
C	-0.990987	0.762385	1.638065
H	-0.664809	1.624414	2.206960
C	-1.757019	0.911599	0.493033
O	-2.138883	2.150324	0.031703
F	-3.217636	-2.412606	-1.460914
F	-2.733974	-3.635073	0.238717
F	-1.229706	-3.202001	-1.231345
H	-0.034996	-0.640275	2.938864
H	1.942236	4.023341	-0.711223
C	0.907979	4.110707	-0.403439
C	0.081664	2.997978	-0.423258
C	-1.241472	3.174471	-0.005436
N	-1.739640	4.333173	0.354081
C	-0.942166	5.397564	0.333679
H	-1.395192	6.338414	0.619593
C	0.392172	5.338202	-0.017429
H	1.007167	6.226006	-0.001626
H	-0.768637	-2.615924	1.678101
C	0.560057	1.682837	-0.945722
O	0.051321	1.172172	-1.927343
N	1.565724	1.143290	-0.222056
F	3.328142	-4.065461	0.128461
C	2.899565	-2.802359	0.006264
C	2.151943	-2.439597	-1.092693
H	1.914646	-3.163969	-1.859731
C	1.711179	-1.128357	-1.216111
H	1.136824	-0.859671	-2.086411
C	2.003601	-0.183613	-0.236050
C	2.766453	-0.609197	0.850944
F	3.049364	0.286727	1.808403
C	3.226785	-1.896285	0.996614
H	3.816405	-2.177996	1.859348
H	1.841931	1.675985	0.591279

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	1.081879
C2	C9	1.387087
C2	C3	1.385391
C3	C4	1.496670
C3	C5	1.391421
C4	F12	1.338857
C4	F11	1.335071
C4	F13	1.342148
C5	C6	1.384035
C5	H24	1.081930
C6	H14	1.081178
C6	C7	1.388296
C7	H8	1.083110
C7	C9	1.385701
C9	O10	1.375894
O10	C18	1.362205
H15	C16	1.082613
C16	C17	1.386130
C16	C22	1.386292
C17	C25	1.493795
C17	C18	1.398719
C18	N19	1.311493
N19	C20	1.330154
C20	H21	1.082672
C20	C22	1.381035
C22	H23	1.080122
C25	O26	1.217855
C25	N27	1.351358
N27	C34	1.397356
N27	H39	1.010727
F28	C29	1.339417
C29	C37	1.381606
C29	C30	1.377767
C30	H31	1.081375
C30	C32	1.388832
C32	C34	1.392326
C32	H33	1.076800
C34	C35	1.394497
C35	C37	1.374671
C35	F36	1.341434
C37	H38	1.082277

Solvation input


CPCM Dielectric	-0.04039822Eh
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	-1490.01179596	Eh
Nuclear Repulsion	2727.64361722	Eh
Electronic Energy	-4217.65541318	Eh
One Electron Energy	-7469.33427296	Eh
Two Electron Energy	3251.67885978	Eh
Potential Energy	-2974.45206310	Eh
Kinetic Energy	1484.44026715	Eh
Virial Ratio	2.00375329
Dispersion correction	-0.024395226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.34149	-3.70540	2.63609
y	21.91520	-20.16949	1.74571
z	4.32577	-2.53928	1.78649
μ [Debye]			9.23062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.01179596	Eh
Final Single Point Energy	-1490.03619118
CPCM Dielectric	-0.04039822	Eh
Nuclear Repulsion	2727.64361722	Eh
Dispersion correction	-0.024395226	Eh

Report data

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