flutolanil_CONF43_water

Title:	flutolanil_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422425
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_CONF43_water
F	-3.604153	-0.368035	2.670318
F	-3.482614	-1.909676	1.184629
F	-1.698934	-0.893000	1.834151
O	4.785056	0.339357	-0.204184
O	-1.398121	-1.761732	-0.999003
N	0.045228	-0.004482	-0.803853
C	4.681488	1.626644	0.419154
C	-2.296552	0.400507	-0.619563
C	1.302160	-0.615095	-0.912793
C	3.679449	-0.342645	-0.565181
C	-3.181861	0.313644	0.458299
C	2.387481	0.162296	-0.499104
C	-1.176699	-0.578124	-0.816425
C	4.273308	1.490342	1.874913
C	6.039128	2.279894	0.270348
C	1.504053	-1.900482	-1.402920
C	3.887006	-1.637969	-1.045097
C	-2.493393	1.376743	-1.587627
C	-4.249762	1.195898	0.545936
C	2.804629	-2.389180	-1.457785
C	-2.992332	-0.714646	1.534165
C	-3.568992	2.248861	-1.501380
C	-4.447347	2.156348	-0.435645
H	3.947134	2.234014	-0.119908
H	2.192305	1.159069	-0.125339
H	0.067365	0.977329	-0.568663
H	3.303028	1.008543	1.998125
H	5.012290	0.912422	2.432295
H	4.205073	2.477688	2.332030
H	6.321864	2.378409	-0.777967
H	6.814540	1.712907	0.787882
H	6.013064	3.280144	0.701409
H	0.688118	-2.516002	-1.741679
H	4.890817	-2.039338	-1.095052
H	-1.813256	1.448219	-2.426393
H	-4.937335	1.151302	1.378865
H	2.970896	-3.389241	-1.835976
H	-3.715861	2.997702	-2.267555
H	-5.286335	2.833680	-0.357684

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	1.336154
F2	C21	1.338151
F3	C21	1.339657
O4	C10	1.348263
O4	C7	1.434010
O5	C13	1.217904
N6	C9	1.401640
N6	C13	1.349937
N6	H26	1.009830
C7	C14	1.518033
C7	C15	1.513957
C7	H24	1.094880
C8	C18	1.388860
C8	C11	1.397535
C8	C13	1.500181
C9	C12	1.397640
C9	C16	1.390397
C10	C17	1.396876
C10	C12	1.388709
C11	C21	1.500263
C11	C19	1.387972
C12	H25	1.082289
C14	H27	1.090300
C14	H29	1.090167
C14	H28	1.091220
C15	H30	1.090234
C15	H32	1.089492
C15	H31	1.091137
C16	C20	1.390444
C16	H33	1.076742
C17	H34	1.082233
C17	C20	1.380641
C18	H35	1.082231
C18	C22	1.387423
C19	C23	1.387446
C19	H36	1.080979
C20	H37	1.082033
C22	H38	1.081368
C22	C23	1.384145
C23	H39	1.081091

Solvation input


CPCM Dielectric	-0.03832394Eh
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	-1162.34454701	Eh
Nuclear Repulsion	1914.48281643	Eh
Electronic Energy	-3076.82736344	Eh
One Electron Energy	-5395.38441826	Eh
Two Electron Energy	2318.55705482	Eh
Potential Energy	-2320.08771823	Eh
Kinetic Energy	1157.74317122	Eh
Virial Ratio	2.00397444
Dispersion correction	-0.016795405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.24420	-37.07849	0.16571
y	18.71915	-14.93468	3.78447
z	-7.13735	6.90377	-0.23359
μ [Debye]			9.64686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.34454701	Eh
Final Single Point Energy	-1162.36134242
CPCM Dielectric	-0.03832394	Eh
Nuclear Repulsion	1914.48281643	Eh
Dispersion correction	-0.016795405	Eh

Report data

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