diflufenican_CONF37_water

Title:	diflufenican_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358161
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_CONF37_water
H	-2.871954	0.042405	-1.030073
C	-2.247273	-0.155812	-0.169452
C	-1.909278	-1.445128	0.208690
C	-2.364018	-2.619983	-0.600766
C	-1.084365	-1.670113	1.307166
C	-0.618193	-0.590994	2.037641
C	-0.954080	0.707766	1.679126
H	-0.587069	1.543367	2.262501
C	-1.755186	0.911457	0.567536
O	-2.123224	2.173195	0.160775
F	-2.888985	-3.585422	0.163884
F	-1.340192	-3.179924	-1.264318
F	-3.287432	-2.298318	-1.509569
H	0.013900	-0.757448	2.898896
H	1.961963	3.991273	-0.701912
C	0.939986	4.091511	-0.358839
C	0.101642	2.987555	-0.350217
C	-1.207008	3.179417	0.105780
N	-1.677200	4.343917	0.485115
C	-0.867980	5.398663	0.440968
H	-1.299218	6.344124	0.744758
C	0.452218	5.325114	0.042857
H	1.077623	6.205715	0.035443
H	-0.803059	-2.673820	1.597385
C	0.555004	1.673073	-0.894081
O	0.011802	1.176518	-1.865064
N	1.580694	1.122115	-0.208295
F	3.370393	-4.085860	-0.007946
C	2.935453	-2.822426	-0.095593
C	2.047042	-2.474151	-1.089246
H	1.702401	-3.209704	-1.803130
C	1.599872	-1.163220	-1.172788
H	0.908875	-0.905841	-1.956987
C	2.026128	-0.201534	-0.259114
C	2.934726	-0.610949	0.716581
F	3.369638	0.298222	1.602219
C	3.399266	-1.901058	0.822535
H	4.100752	-2.173393	1.600223
H	1.899361	1.655811	0.589003

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	1.081751
C2	C3	1.385485
C2	C9	1.387214
C3	C5	1.392031
C3	C4	1.497428
C4	F11	1.338788
C4	F13	1.334947
C4	F12	1.342406
C5	H24	1.082030
C5	C6	1.383983
C6	H14	1.081207
C6	C7	1.388571
C7	H8	1.083168
C7	C9	1.385241
C9	O10	1.375823
O10	C18	1.361969
H15	C16	1.082674
C16	C17	1.386223
C16	C22	1.386021
C17	C25	1.493047
C17	C18	1.399039
C18	N19	1.311883
N19	C20	1.330141
C20	H21	1.082659
C20	C22	1.380878
C22	H23	1.080113
C25	N27	1.351258
C25	O26	1.218377
N27	C34	1.397512
N27	H39	1.010972
F28	C29	1.339074
C29	C37	1.380942
C29	C30	1.377649
C30	H31	1.081409
C30	C32	1.387617
C32	C34	1.393318
C32	H33	1.076424
C34	C35	1.394687
C35	C37	1.375284
C35	F36	1.341676
C37	H38	1.082150

Solvation input


CPCM Dielectric	-0.04020032Eh
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	-1490.01153259	Eh
Nuclear Repulsion	2718.89778043	Eh
Electronic Energy	-4208.90931302	Eh
One Electron Energy	-7451.77268612	Eh
Two Electron Energy	3242.86337310	Eh
Potential Energy	-2974.44561755	Eh
Kinetic Energy	1484.43408497	Eh
Virial Ratio	2.00375729
Dispersion correction	-0.024223718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.35418	-3.70662	2.64756
y	21.43193	-19.77941	1.65252
z	4.93695	-3.17940	1.75754
μ [Debye]			9.10423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.01153259	Eh
Final Single Point Energy	-1490.0357563
CPCM Dielectric	-0.04020032	Eh
Nuclear Repulsion	2718.89778043	Eh
Dispersion correction	-0.024223718	Eh

Report data

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