fluxapyroxad_CONF4_octanol

Title:	fluxapyroxad_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422398
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_CONF4_octanol
F	0.332941	1.741443	-0.217517
F	0.758569	1.161312	1.840614
F	-2.631354	1.839753	-2.682688
F	-2.985325	2.167328	1.954521
F	-3.208404	3.280815	-0.484915
O	2.689352	-2.525999	0.048648
N	0.723034	-1.386610	-0.065183
N	4.573169	1.102190	-0.212746
N	3.598651	1.907360	0.183429
C	-1.579910	-2.043867	0.020208
C	-0.223735	-2.413599	0.035402
C	2.825398	-0.199558	-0.010302
C	-1.994374	-0.624025	-0.115183
C	2.531181	1.147990	0.308904
C	2.077457	-1.471525	-0.001727
C	4.167882	-0.163916	-0.333707
C	-2.562704	-3.016767	0.143577
C	0.104061	-3.765089	0.165628
C	-2.286966	0.122430	1.021565
C	-2.104297	-0.047676	-1.377523
C	-2.233753	-4.356305	0.278270
C	1.285037	1.806846	0.766125
C	-0.897074	-4.717318	0.286282
C	5.904233	1.617297	-0.448438
C	-2.513323	1.264830	-1.485817
C	-2.695918	1.431311	0.881403
C	-2.814382	2.015458	-0.365261
H	0.335816	-0.471580	-0.235676
H	4.837579	-0.950264	-0.642756
H	-3.601872	-2.712856	0.132733
H	1.131435	-4.085985	0.173414
H	-2.201068	-0.309333	2.009870
H	-1.880508	-0.614533	-2.271919
H	1.444907	2.855112	1.018672
H	-3.011057	-5.102448	0.373422
H	-0.615797	-5.757609	0.386695
H	6.614308	1.160420	0.237479
H	6.211457	1.416243	-1.472253
H	5.889985	2.690033	-0.284892

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	1.370517
F2	C22	1.359562
F3	C25	1.333030
F4	C26	1.333064
F5	C27	1.330676
O6	C15	1.220192
N7	C15	1.358565
N7	H28	1.008110
N7	C11	1.400427
N8	C16	1.334883
N8	N9	1.324741
N8	C24	1.446588
N9	C14	1.316009
C10	C17	1.388394
C10	C11	1.405754
C10	C13	1.485282
C11	C18	1.396758
C12	C14	1.415748
C12	C15	1.475598
C12	C16	1.381349
C13	C19	1.391043
C13	C20	1.392036
C14	C22	1.481896
C16	H29	1.078123
C17	C21	1.385898
C17	H30	1.082751
C18	H31	1.076351
C18	C23	1.386928
C19	H32	1.081917
C19	C26	1.378425
C20	H33	1.082290
C20	C25	1.379022
C21	C23	1.384596
C21	H35	1.081658
C22	H34	1.090046
C23	H36	1.082315
C24	H38	1.087661
C24	H39	1.085225
C24	H37	1.087853
C25	C27	1.381928
C26	C27	1.381822

Solvation input


CPCM Dielectric	-0.02669055Eh
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	-1432.00724865	Eh
Nuclear Repulsion	2546.13603812	Eh
Electronic Energy	-3978.14328678	Eh
One Electron Energy	-7028.21621564	Eh
Two Electron Energy	3050.07292886	Eh
Potential Energy	-2858.68360861	Eh
Kinetic Energy	1426.67635996	Eh
Virial Ratio	2.00373658
Dispersion correction	-0.020732604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.47584	-19.77795	1.69789
y	-20.66804	20.74251	0.07447
z	-0.98734	0.52078	-0.46655
μ [Debye]			4.47965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1432.00724865	Eh
Final Single Point Energy	-1432.02798126
CPCM Dielectric	-0.02669055	Eh
Nuclear Repulsion	2546.13603812	Eh
Dispersion correction	-0.020732604	Eh

Report data

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