fluxapyroxad_CONF33_octanol

Title:	fluxapyroxad_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422400
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12F5N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fluxapyroxad_CONF33_octanol
F	0.435103	2.332526	0.720874
F	1.600083	1.997736	2.537246
F	-1.345372	1.845953	-2.604880
F	-3.674023	1.681508	1.433815
F	-2.845349	3.063920	-0.726937
O	0.511871	-0.612604	1.495292
N	0.937835	-1.846537	-0.351003
N	4.245403	0.762562	-0.618503
N	3.702683	1.799042	0.003387
C	-1.451604	-2.317952	-0.129053
C	-0.124384	-2.758494	-0.183466
C	2.338946	0.017975	0.146504
C	-1.808991	-0.892796	-0.289548
C	2.554926	1.370019	0.484279
C	1.187583	-0.824568	0.506537
C	3.467554	-0.325721	-0.568432
C	-2.457574	-3.263416	0.059944
C	0.166816	-4.113864	-0.087360
C	-2.590452	-0.264583	0.674726
C	-1.385663	-0.179280	-1.407769
C	-2.165547	-4.615086	0.155116
C	1.699149	2.333035	1.222605
C	-0.849208	-5.043203	0.068526
C	5.535344	0.878215	-1.261529
C	-1.737212	1.146360	-1.537498
C	-2.930848	1.060777	0.515227
C	-2.509910	1.782668	-0.584847
H	1.554079	-1.995059	-1.135370
H	3.775215	-1.258288	-1.015347
H	-3.488636	-2.935125	0.103683
H	1.199753	-4.436641	-0.124205
H	-2.916499	-0.793354	1.560702
H	-0.795136	-0.646131	-2.184557
H	2.100088	3.346056	1.156766
H	-2.966293	-5.330745	0.286322
H	-0.609586	-6.096109	0.136652
H	5.443897	0.706525	-2.332125
H	5.913037	1.881572	-1.093274
H	6.235050	0.159251	-0.840694

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	C22	1.359980
F2	C22	1.360338
F3	C25	1.335018
F4	C26	1.334698
F5	C27	1.332034
O6	C15	1.216204
N7	C15	1.357265
N7	H28	1.008488
N7	C11	1.409980
N8	C24	1.445962
N8	N9	1.324984
N8	C16	1.338625
N9	C14	1.316307
C10	C11	1.399482
C10	C13	1.478024
C10	C17	1.393412
C11	C18	1.389626
C12	C15	1.471441
C12	C16	1.379499
C12	C14	1.410235
C13	C19	1.391099
C13	C20	1.392383
C14	C22	1.484884
C16	H29	1.078921
C17	C21	1.386127
C17	H30	1.082948
C18	H31	1.082821
C18	C23	1.385740
C19	H32	1.082062
C19	C26	1.377639
C20	C25	1.377584
C20	H33	1.081698
C21	C23	1.386914
C21	H35	1.081932
C22	H34	1.091466
C23	H36	1.081975
C24	H37	1.088125
C24	H38	1.085213
C24	H39	1.087934
C25	C27	1.381844
C26	C27	1.381477

Solvation input


CPCM Dielectric	-0.04301849Eh
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	-1432.00616079	Eh
Nuclear Repulsion	2561.95748001	Eh
Electronic Energy	-3993.96364079	Eh
One Electron Energy	-7061.60236078	Eh
Two Electron Energy	3067.63871998	Eh
Potential Energy	-2858.70435675	Eh
Kinetic Energy	1426.69819597	Eh
Virial Ratio	2.00372045
Dispersion correction	-0.020574850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.93556	-16.93708	2.99848
y	-26.40968	23.45308	-2.95660
z	-6.45734	3.79740	-2.65993
μ [Debye]			12.65999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1432.00616079	Eh
Final Single Point Energy	-1432.02673564
CPCM Dielectric	-0.04301849	Eh
Nuclear Repulsion	2561.95748001	Eh
Dispersion correction	-0.020574850	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License