flutolanil_CONF25_octanol

Title:	flutolanil_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422454
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_CONF25_octanol
F	-3.124344	-0.825528	-2.428955
F	-1.235291	0.093611	-1.992877
F	-1.865236	-1.650017	-0.898624
O	4.461681	-0.230643	-0.525814
O	-1.445229	-1.136386	2.284203
N	-0.111758	0.059390	0.871562
C	4.285645	0.725276	-1.576294
C	-2.473200	0.474994	0.893515
C	1.159041	-0.495841	1.074747
C	3.449069	-0.557596	0.296126
C	-2.962044	0.379405	-0.412199
C	2.151133	-0.075780	0.182870
C	-1.295897	-0.301500	1.414030
C	4.312304	2.141213	-1.028992
C	5.406483	0.477279	-2.564270
C	1.462227	-1.398191	2.088079
C	3.757739	-1.464579	1.313360
C	-3.137667	1.279448	1.811720
C	-4.084584	1.109960	-0.784121
C	2.767348	-1.867975	2.185285
C	-2.300383	-0.502307	-1.431007
C	-4.250803	2.012278	1.433406
C	-4.722540	1.928757	0.133489
H	3.333419	0.539025	-2.085448
H	1.880558	0.624359	-0.596904
H	-0.138110	0.827478	0.218052
H	5.272057	2.356886	-0.555954
H	4.171045	2.855079	-1.841276
H	3.526283	2.325213	-0.295577
H	5.371311	-0.538799	-2.958930
H	6.384802	0.637208	-2.107484
H	5.314813	1.162678	-3.406970
H	0.720021	-1.729621	2.794105
H	4.767324	-1.844033	1.405936
H	-2.774470	1.341366	2.829359
H	-4.479703	1.043122	-1.788194
H	3.011467	-2.569561	2.972484
H	-4.751068	2.642031	2.156608
H	-5.594801	2.491884	-0.168984

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	1.333898
F2	C21	1.343591
F3	C21	1.337917
O4	C10	1.344569
O4	C7	1.431181
O5	C13	1.215128
N6	C9	1.401605
N6	C13	1.351554
N6	H26	1.008826
C7	C15	1.514555
C7	C14	1.518265
C7	H24	1.095747
C8	C18	1.389879
C8	C11	1.397496
C8	C13	1.503303
C9	C12	1.398622
C9	C16	1.390323
C10	C17	1.397376
C10	C12	1.389105
C11	C21	1.501060
C11	C19	1.390012
C12	H25	1.082337
C14	H27	1.091515
C14	H29	1.090680
C14	H28	1.090580
C15	H32	1.090100
C15	H31	1.091485
C15	H30	1.090600
C16	C20	1.390499
C16	H33	1.076656
C17	H34	1.082505
C17	C20	1.379803
C18	H35	1.082282
C18	C22	1.385364
C19	H36	1.081087
C19	C23	1.385433
C20	H37	1.082358
C22	H38	1.081608
C22	C23	1.385387
C23	H39	1.081407

Solvation input


CPCM Dielectric	-0.02772375Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1162.35278850	Eh
Nuclear Repulsion	1940.44188399	Eh
Electronic Energy	-3102.79467249	Eh
One Electron Energy	-5446.86930576	Eh
Two Electron Energy	2344.07463327	Eh
Potential Energy	-2320.08855804	Eh
Kinetic Energy	1157.73576954	Eh
Virial Ratio	2.00398797
Dispersion correction	-0.017391647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.33262	-30.74619	-0.41356
y	13.88800	-11.15980	2.72820
z	1.88670	-2.97278	-1.08608
μ [Debye]			7.53749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.3527885	Eh
Final Single Point Energy	-1162.37018015
CPCM Dielectric	-0.02772375	Eh
Nuclear Repulsion	1940.44188399	Eh
Dispersion correction	-0.017391647	Eh

Report data

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