diflufenican_CONF36_water

Title:	diflufenican_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358162
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_CONF36_water
H	-2.787114	-0.047762	-1.091170
C	-2.189865	-0.179140	-0.198507
C	-1.856720	-1.436172	0.281711
C	-2.295708	-2.671842	-0.440447
C	-1.062268	-1.576451	1.415358
C	-0.627206	-0.444957	2.083177
C	-0.965915	0.821869	1.628233
H	-0.630061	1.699207	2.167342
C	-1.732702	0.940965	0.480304
O	-2.100078	2.169419	-0.019168
F	-1.273906	-3.256566	-1.085059
F	-3.242404	-2.432734	-1.350788
F	-2.786145	-3.590328	0.402690
H	-0.023410	-0.545716	2.974324
H	1.995136	3.993665	-0.801742
C	0.962397	4.095853	-0.493380
C	0.128858	2.988829	-0.483078
C	-1.193624	3.185489	-0.071897
N	-1.682788	4.355011	0.263091
C	-0.877567	5.413210	0.215739
H	-1.322655	6.363868	0.481031
C	0.454826	5.336436	-0.138569
H	1.074789	6.220902	-0.149143
H	-0.784713	-2.554746	1.784882
C	0.590333	1.659652	-0.983416
O	0.065393	1.143800	-1.954470
N	1.593348	1.114743	-0.260646
F	3.244118	-4.129727	0.132217
C	2.847302	-2.857368	-0.001358
C	2.044755	-2.502629	-1.063374
H	1.740228	-3.239016	-1.794338
C	1.634167	-1.183437	-1.195680
H	1.011663	-0.922305	-2.034169
C	2.010729	-0.219441	-0.263076
C	2.835795	-0.635130	0.781512
F	3.222987	0.277638	1.684562
C	3.263235	-1.933326	0.937148
H	3.899034	-2.209372	1.768394
H	1.896106	1.661450	0.534077

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	1.082041
C2	C9	1.387234
C2	C3	1.386263
C3	C4	1.497031
C3	C5	1.391398
C4	F13	1.339785
C4	F12	1.334963
C4	F11	1.342202
C5	C6	1.384030
C5	H24	1.081964
C6	H14	1.081141
C6	C7	1.388001
C7	H8	1.083124
C7	C9	1.385600
C9	O10	1.376058
O10	C18	1.362658
H15	C16	1.082626
C16	C17	1.385783
C16	C22	1.386566
C17	C25	1.493321
C17	C18	1.398822
C18	N19	1.311213
N19	C20	1.330567
C20	H21	1.082697
C20	C22	1.380833
C22	H23	1.080160
C25	O26	1.218446
C25	N27	1.351059
N27	C34	1.397948
N27	H39	1.011007
F28	C29	1.339478
C29	C37	1.381176
C29	C30	1.377606
C30	H31	1.081347
C30	C32	1.387932
C32	C34	1.393139
C32	H33	1.076459
C34	C35	1.394523
C35	C37	1.375587
C35	F36	1.341105
C37	H38	1.082318

Solvation input


CPCM Dielectric	-0.04042611Eh
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	-1490.01176620	Eh
Nuclear Repulsion	2725.03487014	Eh
Electronic Energy	-4215.04663633	Eh
One Electron Energy	-7464.10676394	Eh
Two Electron Energy	3249.06012761	Eh
Potential Energy	-2974.44355402	Eh
Kinetic Energy	1484.43178783	Eh
Virial Ratio	2.00375900
Dispersion correction	-0.024328579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.37712	-3.73933	2.63779
y	22.07470	-20.30144	1.77327
z	3.80059	-2.05754	1.74305
μ [Debye]			9.21402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.0117662	Eh
Final Single Point Energy	-1490.03609477
CPCM Dielectric	-0.04042611	Eh
Nuclear Repulsion	2725.03487014	Eh
Dispersion correction	-0.024328579	Eh

Report data

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