fluxapyroxad_CONF3_gas

Title:	fluxapyroxad_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422416
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_CONF3_gas
F	2.736466	-0.721903	-2.667602
F	1.292896	0.909819	-2.628777
F	-1.789181	2.687624	-1.325727
F	-3.448387	1.410032	2.845066
F	-2.934935	3.336501	1.026252
O	0.593680	-0.783120	1.636424
N	0.710488	-1.480019	-0.516390
N	3.800664	1.652760	0.787255
N	3.779255	1.629794	-0.536030
C	-1.638471	-1.987669	-0.073105
C	-0.354068	-2.397255	-0.445296
C	2.211938	0.233442	0.288493
C	-1.961660	-0.575874	0.217096
C	2.829783	0.778206	-0.861960
C	1.105547	-0.712995	0.541385
C	2.878545	0.845311	1.326700
C	-2.645602	-2.946187	-0.004382
C	-0.116811	-3.726821	-0.772678
C	-2.558328	-0.240096	1.427110
C	-1.698367	0.417385	-0.721300
C	-2.407311	-4.271145	-0.329586
C	2.570491	0.589973	-2.311074
C	-1.138737	-4.659788	-0.728879
C	4.715258	2.533557	1.470293
C	-2.027077	1.725696	-0.436336
C	-2.882186	1.074137	1.687405
C	-2.621319	2.071316	0.764883
H	1.328495	-1.562150	-1.306388
H	2.739053	0.742101	2.390162
H	-3.642705	-2.633307	0.278891
H	0.885014	-4.033513	-1.047040
H	-2.737870	-0.992472	2.182848
H	-1.241355	0.182177	-1.671992
H	3.251900	1.193784	-2.912753
H	-3.211918	-4.992385	-0.282264
H	-0.938168	-5.689959	-0.990788
H	4.730149	2.283188	2.527507
H	5.715093	2.411646	1.061615
H	4.406383	3.571084	1.354087

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	1.369554
F2	C22	1.354801
F3	C25	1.331509
F4	C26	1.331761
F5	C27	1.329422
O6	C15	1.210800
N7	C15	1.365022
N7	H28	1.006367
N7	C11	1.407002
N8	N9	1.323657
N8	C24	1.441814
N8	C16	1.339133
N9	C14	1.316408
C10	C13	1.477103
C10	C17	1.392046
C10	C11	1.398563
C11	C18	1.389682
C12	C14	1.414935
C12	C15	1.477768
C12	C16	1.377179
C13	C20	1.391572
C13	C19	1.390285
C14	C22	1.484114
C16	H29	1.077526
C17	H30	1.082752
C17	C21	1.384938
C18	H31	1.083046
C18	C23	1.384442
C19	C26	1.378349
C19	H32	1.081409
C20	H33	1.080740
C20	C25	1.378743
C21	H35	1.081582
C21	C23	1.385553
C22	H34	1.091294
C23	H36	1.081701
C24	H38	1.086991
C24	H37	1.086558
C24	H39	1.088747
C25	C27	1.384017
C26	C27	1.383280

Total SCF energy

	Value	Units
Total Energy	-1431.98693144	Eh
Nuclear Repulsion	2539.58331045	Eh
Electronic Energy	-3971.57024188	Eh
One Electron Energy	-7015.09577865	Eh
Two Electron Energy	3043.52553676	Eh
Potential Energy	-2858.70571929	Eh
Kinetic Energy	1426.71878786	Eh
Virial Ratio	2.00369249
Dispersion correction	-0.020292435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.66537	-12.90101	1.76436
y	-16.21879	15.71308	-0.50571
z	4.33183	-4.24297	0.08886
μ [Debye]			4.67069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1431.98693144	Eh
Final Single Point Energy	-1432.00722387
Nuclear Repulsion	2539.58331045	Eh
Dispersion correction	-0.020292435	Eh

Report data

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