diflufenican_CONF12_water

Title:	diflufenican_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358166
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_CONF12_water
H	-1.454678	-0.329742	1.522637
C	-1.615654	-0.366036	0.451560
C	-1.731325	-1.573623	-0.225567
C	-1.659663	-2.836713	0.573100
C	-1.904058	-1.602408	-1.601967
C	-1.986970	-0.404599	-2.296096
C	-1.901213	0.810807	-1.636478
H	-1.997018	1.734755	-2.193245
C	-1.704379	0.816977	-0.261944
O	-1.633943	1.979162	0.465967
F	-2.556946	-2.836033	1.568239
F	-0.457328	-2.998988	1.143779
F	-1.893971	-3.926255	-0.161519
H	-2.135168	-0.416793	-3.367114
H	1.536317	4.332414	-1.792050
C	0.600924	4.296814	-1.248389
C	0.154641	3.091829	-0.722952
C	-1.077756	3.104150	-0.065207
N	-1.786839	4.190452	0.133156
C	-1.316504	5.344163	-0.329593
H	-1.919444	6.220920	-0.128494
C	-0.137295	5.449500	-1.043509
H	0.194675	6.404712	-1.423440
H	-1.983501	-2.536417	-2.139957
C	0.976830	1.867615	-0.951961
O	1.384874	1.595944	-2.069675
N	1.240554	1.149425	0.161148
F	3.398738	-3.882944	0.798335
C	2.875314	-2.663900	0.616965
C	2.613545	-2.221460	-0.661574
H	2.825403	-2.848619	-1.517042
C	2.075859	-0.956173	-0.845473
H	1.875215	-0.626334	-1.850991
C	1.801552	-0.127968	0.241602
C	2.078389	-0.634737	1.510145
F	1.800424	0.133936	2.573398
C	2.612585	-1.884319	1.725691
H	2.814507	-2.234144	2.730266
H	0.920660	1.542333	1.035792

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	1.083714
C2	C9	1.384370
C2	C3	1.389297
C3	C4	1.496129
C3	C5	1.387495
C4	F12	1.340752
C4	F11	1.339932
C4	F13	1.334791
C5	H24	1.080795
C5	C6	1.386880
C6	H14	1.081291
C6	C7	1.385519
C7	C9	1.388570
C7	H8	1.082981
C9	O10	1.373131
O10	C18	1.362750
H15	C16	1.082495
C16	C22	1.384062
C16	C17	1.388251
C17	C25	1.492360
C17	C18	1.396991
C18	N19	1.312326
N19	C20	1.329060
C20	C22	1.382500
C20	H21	1.082904
C22	H23	1.080269
C25	N27	1.350688
C25	O26	1.220487
N27	C34	1.397471
N27	H39	1.010797
F28	C29	1.339006
C29	C37	1.380596
C29	C30	1.378020
C30	H31	1.081683
C30	C32	1.387039
C32	C34	1.393879
C32	H33	1.077088
C34	C35	1.393792
C35	C37	1.375965
C35	F36	1.341130
C37	H38	1.082738

Solvation input


CPCM Dielectric	-0.03560095Eh
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	-1490.01379940	Eh
Nuclear Repulsion	2733.66397796	Eh
Electronic Energy	-4223.67777736	Eh
One Electron Energy	-7481.33725076	Eh
Two Electron Energy	3257.65947339	Eh
Potential Energy	-2974.44564471	Eh
Kinetic Energy	1484.43184531	Eh
Virial Ratio	2.00376033
Dispersion correction	-0.023792284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30602	0.05733	0.36335
y	23.13520	-21.34598	1.78922
z	-14.07528	13.51762	-0.55766
μ [Debye]			4.85230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.0137994	Eh
Final Single Point Energy	-1490.03759169
CPCM Dielectric	-0.03560095	Eh
Nuclear Repulsion	2733.66397796	Eh
Dispersion correction	-0.023792284	Eh

Report data

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