diflufenican_CONF39_water

Title:	diflufenican_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358159
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_CONF39_water
H	-2.281004	-0.140145	-1.369365
C	-1.910022	-0.230564	-0.356752
C	-1.512965	-1.453629	0.168283
C	-1.619089	-2.678316	-0.685020
C	-1.028734	-1.545676	1.466062
C	-0.945572	-0.399119	2.241820
C	-1.330903	0.830309	1.733010
H	-1.257312	1.720859	2.344810
C	-1.802960	0.902884	0.430173
O	-2.190464	2.104623	-0.120856
F	-2.845286	-3.219539	-0.627356
F	-0.758175	-3.629927	-0.311102
F	-1.377169	-2.416536	-1.974911
H	-0.576657	-0.464543	3.255778
H	1.853573	4.155932	-0.359295
C	0.793834	4.193477	-0.141825
C	0.010975	3.063283	-0.306673
C	-1.348576	3.172031	-0.002636
N	-1.921981	4.285760	0.381107
C	-1.162922	5.372571	0.502678
H	-1.672154	6.278446	0.806069
C	0.199109	5.375630	0.273955
H	0.777742	6.278438	0.404023
H	-0.710048	-2.491721	1.880925
C	0.565828	1.800428	-0.884860
O	0.232352	1.422556	-1.993311
N	1.419772	1.150546	-0.063731
F	2.995346	-4.128073	-0.123206
C	2.620487	-2.843208	-0.141173
C	2.200811	-2.273481	-1.322849
H	2.174009	-2.853851	-2.235076
C	1.817704	-0.939649	-1.334976
H	1.503763	-0.503932	-2.268301
C	1.839806	-0.179411	-0.168102
C	2.284745	-0.807789	0.994067
F	2.313837	-0.094928	2.130290
C	2.677399	-2.124564	1.037058
H	3.010517	-2.572520	1.964329
H	1.550725	1.578409	0.842580

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	1.082215
C2	C9	1.383986
C2	C3	1.388958
C3	C5	1.388230
C3	C4	1.496411
C4	F13	1.338235
C4	F11	1.341569
C4	F12	1.336619
C5	H24	1.081052
C5	C6	1.386834
C6	H14	1.080967
C6	C7	1.385230
C7	C9	1.387620
C7	H8	1.082956
C9	O10	1.377668
O10	C18	1.364592
H15	C16	1.082474
C16	C17	1.384695
C16	C22	1.387104
C17	C25	1.495649
C17	C18	1.397370
C18	N19	1.310131
N19	C20	1.331206
C20	H21	1.082577
C20	C22	1.381105
C22	H23	1.080183
C25	N27	1.351229
C25	O26	1.217644
N27	C34	1.398609
N27	H39	1.010750
F28	C29	1.338552
C29	C37	1.381273
C29	C30	1.377343
C30	H31	1.081529
C30	C32	1.387813
C32	C34	1.392855
C32	H33	1.076803
C34	C35	1.394083
C35	C37	1.374744
C35	F36	1.341648
C37	H38	1.082342

Solvation input


CPCM Dielectric	-0.04009464Eh
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	-1490.01148648	Eh
Nuclear Repulsion	2777.74346075	Eh
Electronic Energy	-4267.75494723	Eh
One Electron Energy	-7569.64948203	Eh
Two Electron Energy	3301.89453480	Eh
Potential Energy	-2974.46657174	Eh
Kinetic Energy	1484.45508526	Eh
Virial Ratio	2.00374306
Dispersion correction	-0.025927503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.75937	-1.51421	2.24516
y	22.91087	-21.24098	1.66989
z	5.73978	-3.48489	2.25489
μ [Debye]			9.13415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.01148648	Eh
Final Single Point Energy	-1490.03741399
CPCM Dielectric	-0.04009464	Eh
Nuclear Repulsion	2777.74346075	Eh
Dispersion correction	-0.025927503	Eh

Report data

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