diflufenican_CONF11_water

Title:	diflufenican_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358167
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_CONF11_water
H	-1.423133	-0.246474	1.579772
C	-1.535527	-0.325127	0.506457
C	-1.547486	-1.549834	-0.140013
C	-1.458608	-2.822316	0.643084
C	-1.672052	-1.620621	-1.523820
C	-1.808285	-0.451477	-2.251623
C	-1.815920	0.785519	-1.621109
H	-1.944640	1.688937	-2.203959
C	-1.660555	0.834752	-0.245112
O	-1.662846	2.015806	0.456022
F	-1.114127	-2.624968	1.918164
F	-0.564454	-3.673188	0.122918
F	-2.636454	-3.465181	0.652765
H	-1.919652	-0.498182	-3.326121
H	1.542786	4.418200	-1.711667
C	0.601712	4.368803	-1.179423
C	0.148662	3.148370	-0.696264
C	-1.090294	3.144233	-0.046924
N	-1.796976	4.228269	0.175570
C	-1.320175	5.393516	-0.247866
H	-1.923520	6.264987	-0.026998
C	-0.133754	5.517624	-0.946024
H	0.205386	6.483023	-1.291710
H	-1.668690	-2.572348	-2.038387
C	0.974072	1.932711	-0.960017
O	1.361250	1.678815	-2.088191
N	1.262177	1.198681	0.137169
F	2.942677	-4.024798	0.662559
C	2.553469	-2.752293	0.507084
C	2.478177	-2.214336	-0.759166
H	2.731682	-2.808239	-1.626642
C	2.073240	-0.896516	-0.916502
H	2.018483	-0.492747	-1.913017
C	1.738838	-0.114275	0.186771
C	1.841303	-0.710773	1.442250
F	1.515965	0.022849	2.517839
C	2.240647	-2.013653	1.631162
H	2.301285	-2.434512	2.626281
H	0.956184	1.582975	1.020725

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	1.082046
C2	C9	1.387735
C2	C3	1.384909
C3	C4	1.496780
C3	C5	1.391204
C4	F11	1.335456
C4	F13	1.341898
C4	F12	1.339428
C5	H24	1.081931
C5	C6	1.383891
C6	H14	1.081263
C6	C7	1.388440
C7	C9	1.385615
C7	H8	1.082796
C9	O10	1.373493
O10	C18	1.361660
H15	C16	1.082286
C16	C22	1.383898
C16	C17	1.388580
C17	C25	1.492881
C17	C18	1.398811
C18	N19	1.313026
N19	C20	1.328321
C20	C22	1.382180
C20	H21	1.082714
C22	H23	1.080051
C25	N27	1.351156
C25	O26	1.219486
N27	C34	1.397684
N27	H39	1.010933
F28	C29	1.339748
C29	C37	1.380941
C29	C30	1.377845
C30	H31	1.081434
C30	C32	1.387580
C32	C34	1.393175
C32	H33	1.076601
C34	C35	1.393749
C35	C37	1.375740
C35	F36	1.341990
C37	H38	1.082156

Solvation input


CPCM Dielectric	-0.03513132Eh
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	-1490.01305058	Eh
Nuclear Repulsion	2768.39231114	Eh
Electronic Energy	-4258.40536172	Eh
One Electron Energy	-7550.73654552	Eh
Two Electron Energy	3292.33118380	Eh
Potential Energy	-2974.44526473	Eh
Kinetic Energy	1484.43221415	Eh
Virial Ratio	2.00375958
Dispersion correction	-0.025175718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70200	-0.21896	0.48305
y	23.50503	-21.71619	1.78885
z	-13.84629	13.37576	-0.47054
μ [Debye]			4.85924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.01305058	Eh
Final Single Point Energy	-1490.0382263
CPCM Dielectric	-0.03513132	Eh
Nuclear Repulsion	2768.39231114	Eh
Dispersion correction	-0.025175718	Eh

Report data

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