flutolanil_CONF19_water

Title:	flutolanil_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422438
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flutolanil_CONF19_water
F	-1.285073	2.061922	-0.515694
F	-1.089431	0.428056	-1.902070
F	-2.627468	1.897756	-2.183687
O	4.381327	-0.884486	-0.478595
O	-1.189670	0.952072	2.486548
N	-0.170051	-0.373833	0.936378
C	3.999948	-1.303850	-1.795579
C	-2.546871	-0.085157	0.850358
C	1.192324	-0.201628	1.226245
C	3.451251	-0.496477	0.417083
C	-2.920131	0.368497	-0.417296
C	2.079899	-0.612020	0.228201
C	-1.232509	0.236361	1.501773
C	3.624348	-0.108390	-2.652759
C	5.186022	-2.056011	-2.361158
C	1.670446	0.324612	2.420445
C	3.936653	0.043443	1.610365
C	-3.451421	-0.822166	1.604679
C	-4.178053	0.057273	-0.919187
C	3.045857	0.439084	2.587892
C	-1.984479	1.190175	-1.253884
C	-4.701563	-1.137096	1.096457
C	-5.063645	-0.698001	-0.166667
H	3.155375	-1.997196	-1.727609
H	1.671836	-1.015730	-0.689278
H	-0.365458	-0.978086	0.151985
H	2.784636	0.455251	-2.245445
H	4.469983	0.573200	-2.757537
H	3.336938	-0.444022	-3.649167
H	4.944920	-2.421664	-3.358826
H	5.442518	-2.918516	-1.745607
H	6.064361	-1.413813	-2.443430
H	1.008894	0.631795	3.212269
H	5.003730	0.141888	1.761763
H	-3.171239	-1.162953	2.592660
H	-4.485274	0.405593	-1.895293
H	3.426884	0.848449	3.514108
H	-5.391740	-1.719648	1.691026
H	-6.039614	-0.932456	-0.568230

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.339416
F2	C21	1.342416
F3	C21	1.333656
O4	C10	1.348270
O4	C7	1.433793
O5	C13	1.218138
N6	C9	1.403475
N6	H26	1.009246
N6	C13	1.349380
C7	C15	1.514066
C7	H24	1.094830
C7	C14	1.518209
C8	C18	1.389386
C8	C11	1.397166
C8	C13	1.501753
C9	C16	1.389836
C9	C12	1.397248
C10	C17	1.396800
C10	C12	1.389112
C11	C19	1.389648
C11	C21	1.500160
C12	H25	1.082250
C14	H28	1.091165
C14	H27	1.090281
C14	H29	1.089992
C15	H31	1.090233
C15	H32	1.091177
C15	H30	1.089575
C16	C20	1.390287
C16	H33	1.076568
C17	H34	1.082250
C17	C20	1.380438
C18	H35	1.082009
C18	C22	1.385758
C19	H36	1.080969
C19	C23	1.386001
C20	H37	1.081960
C22	H38	1.081306
C22	C23	1.385421
C23	H39	1.081082

Solvation input


CPCM Dielectric	-0.03396947Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1162.34286642	Eh
Nuclear Repulsion	1949.09975075	Eh
Electronic Energy	-3111.44261716	Eh
One Electron Energy	-5464.33185881	Eh
Two Electron Energy	2352.88924165	Eh
Potential Energy	-2320.08327431	Eh
Kinetic Energy	1157.74040789	Eh
Virial Ratio	2.00397538
Dispersion correction	-0.017595923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.14810	-26.27849	-1.13039
y	-15.60842	13.35136	-2.25706
z	-3.25424	1.51338	-1.74086
μ [Debye]			7.79411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.34286642	Eh
Final Single Point Energy	-1162.36046234
CPCM Dielectric	-0.03396947	Eh
Nuclear Repulsion	1949.09975075	Eh
Dispersion correction	-0.017595923	Eh

Report data

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