ipflufenoquin_CONF38_water

Title:	ipflufenoquin_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380509
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF38_water
C	4.696392	-0.799728	0.797178
C	3.854468	-1.823555	1.242378
C	2.507630	-1.735793	1.015773
C	1.967937	-0.622006	0.340878
C	4.200369	0.290845	0.142581
C	2.818054	0.417473	-0.096555
C	0.159865	0.607829	-0.618503
N	2.360002	1.520131	-0.729921
C	0.590126	-0.493032	0.059428
F	6.012477	-0.892033	1.014601
H	4.282966	-2.674152	1.755602
H	1.848834	-2.526599	1.348984
F	5.029438	1.244532	-0.281396
C	1.086081	1.631401	-0.984077
O	-1.121797	0.839261	-0.983967
H	-0.088499	-1.277270	0.371442
C	0.588001	2.863224	-1.664642
H	1.411169	3.545875	-1.859562
H	-0.150431	3.381108	-1.049651
H	0.103457	2.627794	-2.613599
C	-3.069199	-0.184716	0.013042
C	-4.013886	-1.195377	-0.183456
F	-5.111912	-1.226523	0.591868
C	-3.926037	-2.182920	-1.141044
H	-4.701274	-2.934705	-1.208665
C	-2.849167	-2.173082	-2.010511
H	-2.756799	-2.934584	-2.772313
C	-1.911382	-1.165223	-1.912670
H	-1.083153	-1.113916	-2.607938
C	-2.036405	-0.186591	-0.932740
C	-3.237837	0.859000	1.135960
C	-4.300765	1.867589	0.709153
C	-3.597089	0.215390	2.480442
H	-4.459883	2.608036	1.495046
H	-5.254167	1.380274	0.513964
H	-4.000459	2.390767	-0.199898
H	-3.564288	0.989469	3.248155
H	-2.872724	-0.556060	2.750552
H	-4.587582	-0.224298	2.512654
O	-2.054780	1.607181	1.340813
H	-1.403587	1.040850	1.772069

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C5	1.365242
C1	F10	1.337114
C1	C2	1.398306
C2	H11	1.081908
C2	C3	1.368585
C3	H12	1.081858
C3	C4	1.409707
C4	C9	1.412166
C4	C6	1.412290
C5	C6	1.408551
C5	F13	1.332903
C6	N8	1.351599
C7	O15	1.352694
C7	C14	1.428013
C7	C9	1.362575
N8	C14	1.303783
C9	H16	1.083011
C14	C17	1.492863
O15	C30	1.375320
C17	H18	1.087020
C17	H19	1.091650
C17	H20	1.091206
C21	C31	1.542312
C21	C30	1.400418
C21	C22	1.397312
C22	F23	1.344529
C22	C24	1.378381
C24	C26	1.384095
C24	H25	1.082010
C26	C28	1.380143
C26	H27	1.081092
C28	C30	1.390545
C28	H29	1.082586
C31	O40	1.414696
C31	C32	1.526182
C31	C33	1.533274
C32	H36	1.090996
C32	H35	1.088370
C32	H34	1.091425
C33	H37	1.090714
C33	H38	1.092153
C33	H39	1.084177
O40	H41	0.964762

Solvation input


CPCM Dielectric	-0.03323317Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.5200

Total SCF energy

	Value	Units
Total Energy	-1238.50951722	Eh
Nuclear Repulsion	2198.46279679	Eh
Electronic Energy	-3436.97231400	Eh
One Electron Energy	-6063.80164815	Eh
Two Electron Energy	2626.82933414	Eh
Potential Energy	-2472.04828998	Eh
Kinetic Energy	1233.53877277	Eh
Virial Ratio	2.00402966
Dispersion correction	-0.021037069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.75301	28.68776	-2.06525
y	4.28227	-6.56129	-2.27903
z	1.84584	-1.59910	0.24674
μ [Debye]			7.84262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.50951722	Eh
Final Single Point Energy	-1238.53055428
CPCM Dielectric	-0.03323317	Eh
Nuclear Repulsion	2198.46279679	Eh
Dispersion correction	-0.021037069	Eh

Report data

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