flutolanil_CONF42_octanol

Title:	flutolanil_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422448
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_CONF42_octanol
F	-3.574699	-2.133275	0.234780
F	-1.857879	-1.450388	1.341134
F	-3.831144	-1.192197	2.145204
O	4.835264	0.388457	0.104819
O	-1.324747	-1.293417	-1.611158
N	0.108745	0.203612	-0.651524
C	4.729639	1.491811	1.009345
C	-2.239219	0.619577	-0.555983
C	1.370747	-0.356793	-0.885554
C	3.740482	-0.179031	-0.432540
C	-3.217550	0.194548	0.345906
C	2.445057	0.295287	-0.270993
C	-1.110694	-0.271104	-0.989971
C	4.289618	1.024143	2.385336
C	6.098198	2.139682	1.042674
C	1.590207	-1.485572	-1.668475
C	3.964580	-1.315757	-1.213078
C	-2.348635	1.874414	-1.141244
C	-4.292460	1.023123	0.638326
C	2.894279	-1.944258	-1.816245
C	-3.120592	-1.146246	1.013353
C	-3.429376	2.694892	-0.852699
C	-4.402183	2.267031	0.034381
H	4.013567	2.221736	0.615842
H	2.240336	1.170313	0.332396
H	0.112227	1.039105	-0.084469
H	4.215295	1.877307	3.060630
H	3.314951	0.534627	2.374770
H	5.013285	0.324217	2.807321
H	6.402100	2.481055	0.052329
H	6.856933	1.450619	1.418491
H	6.081231	3.008712	1.700641
H	0.781871	-2.004758	-2.154375
H	4.972605	-1.689854	-1.339209
H	-1.593848	2.208460	-1.841875
H	-5.053279	0.713120	1.341304
H	3.071767	-2.823253	-2.422450
H	-3.508834	3.665184	-1.324316
H	-5.247391	2.900813	0.265953

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	1.336643
F2	C21	1.339547
F3	C21	1.337192
O4	C10	1.345119
O4	C7	1.430634
O5	C13	1.215243
N6	C9	1.400526
N6	C13	1.351641
N6	H26	1.009758
C7	C15	1.514530
C7	H24	1.095625
C7	C14	1.518448
C8	C18	1.388927
C8	C13	1.501741
C8	C11	1.396848
C9	C12	1.398941
C9	C16	1.391140
C10	C17	1.396999
C10	C12	1.388957
C11	C21	1.500871
C11	C19	1.388336
C12	H25	1.082432
C14	H28	1.090740
C14	H27	1.090612
C14	H29	1.091633
C15	H32	1.090148
C15	H31	1.091662
C15	H30	1.090722
C16	C20	1.390264
C16	H33	1.076596
C17	H34	1.082577
C17	C20	1.379988
C18	H35	1.082670
C18	C22	1.387243
C19	C23	1.387118
C19	H36	1.081261
C20	H37	1.082413
C22	H38	1.081759
C22	C23	1.384316
C23	H39	1.081518

Solvation input


CPCM Dielectric	-0.03121310Eh
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	-1162.35403338	Eh
Nuclear Repulsion	1912.09801530	Eh
Electronic Energy	-3074.45204868	Eh
One Electron Energy	-5390.46301228	Eh
Two Electron Energy	2316.01096360	Eh
Potential Energy	-2320.09362680	Eh
Kinetic Energy	1157.73959343	Eh
Virial Ratio	2.00398573
Dispersion correction	-0.016788639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.45493	-38.23637	0.21856
y	20.50868	-17.05186	3.45681
z	0.95721	0.03387	0.99108
μ [Debye]			9.15738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.35403338	Eh
Final Single Point Energy	-1162.37082202
CPCM Dielectric	-0.0312131	Eh
Nuclear Repulsion	1912.0980153	Eh
Dispersion correction	-0.016788639	Eh

Report data

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