fluxapyroxad_CONF34_octanol

Title:	fluxapyroxad_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422399
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_CONF34_octanol
F	0.496906	2.325031	0.535424
F	1.577611	2.101855	2.419147
F	-1.394712	1.763752	-2.661666
F	-3.621803	1.732248	1.436966
F	-2.845177	3.043603	-0.785870
O	0.542496	-0.597424	1.513982
N	0.942055	-1.847934	-0.327578
N	4.342163	0.653428	-0.540046
N	3.796106	1.727810	0.010470
C	-1.441892	-2.318939	-0.055081
C	-0.115811	-2.759270	-0.128016
C	2.386797	-0.016513	0.167572
C	-1.803432	-0.899145	-0.249439
C	2.617248	1.344504	0.453238
C	1.211313	-0.826653	0.524496
C	3.539588	-0.416458	-0.475379
C	-2.441647	-3.259637	0.183899
C	0.180067	-4.111376	-0.005004
C	-2.560908	-0.239750	0.713084
C	-1.407237	-0.222400	-1.399913
C	-2.144835	-4.607925	0.308086
C	1.737339	2.355698	1.092388
C	-0.830327	-5.037152	0.200800
C	5.695456	0.698970	-1.042947
C	-1.761768	1.098644	-1.563846
C	-2.903907	1.080356	0.519794
C	-2.509821	1.766057	-0.612985
H	1.546685	-2.001411	-1.120070
H	3.846396	-1.376761	-0.859259
H	-3.471808	-2.931297	0.245097
H	1.212531	-4.433585	-0.057280
H	-2.864922	-0.739544	1.623336
H	-0.835749	-0.714872	-2.175083
H	2.145254	3.361970	0.982244
H	-2.940593	-5.320467	0.480300
H	-0.587578	-6.087639	0.291425
H	6.407858	0.476341	-0.250099
H	5.810716	-0.028007	-1.842033
H	5.894516	1.691583	-1.435955

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	1.360082
F2	C22	1.360235
F3	C25	1.335031
F4	C26	1.334744
F5	C27	1.332095
O6	C15	1.216119
N7	C15	1.357035
N7	H28	1.008552
N7	C11	1.410475
N8	C24	1.444433
N8	N9	1.324969
N8	C16	1.339016
N9	C14	1.316310
C10	C11	1.399179
C10	C13	1.477938
C10	C17	1.393389
C11	C18	1.389556
C12	C15	1.471558
C12	C16	1.379228
C12	C14	1.409638
C13	C19	1.391051
C13	C20	1.392316
C14	C22	1.485014
C16	H29	1.078739
C17	C21	1.386146
C17	H30	1.082952
C18	H31	1.082836
C18	C23	1.385753
C19	H32	1.082025
C19	C26	1.377566
C20	C25	1.377579
C20	H33	1.081673
C21	C23	1.386967
C21	H35	1.081945
C22	H34	1.091380
C23	H36	1.081972
C24	H37	1.088893
C24	H39	1.085984
C24	H38	1.086425
C25	C27	1.381724
C26	C27	1.381549

Solvation input


CPCM Dielectric	-0.04277255Eh
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	-1432.00647403	Eh
Nuclear Repulsion	2559.59649708	Eh
Electronic Energy	-3991.60297111	Eh
One Electron Energy	-7056.86998592	Eh
Two Electron Energy	3065.26701481	Eh
Potential Energy	-2858.70778257	Eh
Kinetic Energy	1426.70130854	Eh
Virial Ratio	2.00371848
Dispersion correction	-0.020532801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.38257	-17.35489	3.02768
y	-27.00056	23.90851	-3.09205
z	-4.88659	2.43851	-2.44808
μ [Debye]			12.63780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1432.00647403	Eh
Final Single Point Energy	-1432.02700683
CPCM Dielectric	-0.04277255	Eh
Nuclear Repulsion	2559.59649708	Eh
Dispersion correction	-0.020532801	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License