fluxapyroxad_CONF27_octanol

Title:	fluxapyroxad_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422404
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_CONF27_octanol
F	2.443821	3.104436	1.812371
F	0.587874	2.335054	0.952571
F	-1.404378	1.835496	-2.500033
F	-3.580464	1.659441	1.622080
F	-2.773807	3.064514	-0.532181
O	0.508979	-0.740889	1.424344
N	0.822392	-1.966803	-0.448439
N	4.068090	0.733078	-0.886232
N	3.652851	1.658676	-0.029469
C	-1.564734	-2.378448	-0.112568
C	-0.253808	-2.853052	-0.238824
C	2.256018	-0.102363	-0.005289
C	-1.887908	-0.941428	-0.234743
C	2.561604	1.170940	0.516907
C	1.128354	-0.951161	0.395166
C	3.268280	-0.337587	-0.914200
C	-2.583762	-3.299552	0.120718
C	0.006201	-4.216440	-0.172795
C	-2.607168	-0.308081	0.773792
C	-1.482622	-0.217240	-1.352998
C	-2.322709	-4.659188	0.188536
C	1.776858	1.962099	1.507259
C	-1.024664	-5.120462	0.027572
C	5.286497	0.924817	-1.640720
C	-1.782765	1.124681	-1.435512
C	-2.898800	1.033598	0.660418
C	-2.488725	1.767215	-0.436119
H	1.411503	-2.141338	-1.247617
H	3.483358	-1.180453	-1.552574
H	-3.602088	-2.945368	0.222203
H	1.026893	-4.565501	-0.267136
H	-2.918946	-0.845630	1.659653
H	-0.943164	-0.686798	-2.164504
H	1.568930	1.424865	2.430382
H	-3.133729	-5.355223	0.356839
H	-0.809588	-6.179838	0.073337
H	6.056356	0.230003	-1.310146
H	5.099686	0.776004	-2.701770
H	5.631737	1.941200	-1.480943

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	1.357522
F2	C22	1.363986
F3	C25	1.334781
F4	C26	1.334593
F5	C27	1.331722
O6	C15	1.219445
N7	C15	1.355290
N7	H28	1.008067
N7	C11	1.409816
N8	C24	1.445867
N8	N9	1.327855
N8	C16	1.336713
N9	C14	1.314242
C10	C13	1.477970
C10	C11	1.399899
C10	C17	1.393296
C11	C18	1.389529
C12	C15	1.467122
C12	C16	1.380624
C12	C14	1.409742
C13	C19	1.391261
C13	C20	1.392551
C14	C22	1.490824
C16	H29	1.078982
C17	C21	1.386131
C17	H30	1.082928
C18	H31	1.082846
C18	C23	1.385671
C19	H32	1.082088
C19	C26	1.377681
C20	C25	1.377551
C20	H33	1.081685
C21	H35	1.081917
C21	C23	1.386940
C22	H34	1.088122
C23	H36	1.081956
C24	H39	1.085244
C24	H38	1.087599
C24	H37	1.088452
C25	C27	1.382033
C26	C27	1.381575

Solvation input


CPCM Dielectric	-0.04112662Eh
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	-1432.00666219	Eh
Nuclear Repulsion	2550.68778388	Eh
Electronic Energy	-3982.69444607	Eh
One Electron Energy	-7038.60643540	Eh
Two Electron Energy	3055.91198934	Eh
Potential Energy	-2858.70332751	Eh
Kinetic Energy	1426.69666533	Eh
Virial Ratio	2.00372188
Dispersion correction	-0.020381369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.58692	-14.34237	2.24455
y	-29.33089	25.45865	-3.87224
z	-6.76900	4.35139	-2.41761
μ [Debye]			12.93000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1432.00666219	Eh
Final Single Point Energy	-1432.02704356
CPCM Dielectric	-0.04112662	Eh
Nuclear Repulsion	2550.68778388	Eh
Dispersion correction	-0.020381369	Eh

Report data

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