fluxapyroxad_CONF32_octanol

Title:	fluxapyroxad_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422401
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_CONF32_octanol
F	5.025094	-1.255070	-1.329224
F	3.642473	-0.863038	-2.971756
F	-4.642796	2.186319	-0.210931
F	-1.295494	2.171896	3.035610
F	-3.299113	3.440833	1.757814
O	2.230784	-2.219508	-0.604571
N	0.255774	-1.107494	-0.330395
N	2.837512	2.191749	-0.004845
N	3.796312	1.747649	-0.803944
C	-1.948003	-1.796310	0.322262
C	-0.672898	-2.139890	-0.161487
C	2.276405	0.128083	-0.455891
C	-2.289657	-0.404163	0.698093
C	3.485205	0.499450	-1.079809
C	1.606902	-1.182934	-0.479745
C	1.903440	1.264423	0.233227
C	-2.920360	-2.782845	0.443275
C	-0.403365	-3.468971	-0.488234
C	-1.599212	0.245098	1.721740
C	-3.325941	0.253598	0.041268
C	-2.647696	-4.103296	0.124688
C	4.372748	-0.263763	-1.993359
C	-1.384374	-4.436779	-0.335554
C	2.919146	3.517825	0.561635
C	-3.657114	1.540563	0.410461
C	-1.948612	1.533659	2.064356
C	-2.975710	2.196465	1.417868
H	-0.136572	-0.178815	-0.357199
H	1.067024	1.462583	0.884818
H	-3.900033	-2.509512	0.815072
H	0.560720	-3.753776	-0.875907
H	-0.807921	-0.252591	2.268248
H	-3.869057	-0.224955	-0.763184
H	5.115690	0.385655	-2.458651
H	-3.412941	-4.859376	0.237163
H	-1.151832	-5.461945	-0.592846
H	3.272453	4.210991	-0.195285
H	1.933234	3.829322	0.892037
H	3.600711	3.530542	1.409425

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	1.359897
F2	C22	1.360034
F3	C25	1.332178
F4	C26	1.333133
F5	C27	1.329889
O6	C15	1.216263
N7	C15	1.361449
N7	H28	1.008513
N7	C11	1.398858
N8	C16	1.337573
N8	N9	1.324795
N8	C24	1.444313
N9	C14	1.315633
C10	C13	1.481907
C10	C17	1.390458
C10	C11	1.406397
C11	C18	1.394944
C12	C15	1.472267
C12	C16	1.380310
C12	C14	1.410101
C13	C20	1.392104
C13	C19	1.395030
C14	C22	1.484857
C16	H29	1.078624
C17	H30	1.082914
C17	C21	1.385436
C18	H31	1.077434
C18	C23	1.386486
C19	H32	1.082824
C19	C26	1.378352
C20	C25	1.379224
C20	H33	1.082188
C21	H35	1.081623
C21	C23	1.385286
C22	H34	1.090964
C23	H36	1.082239
C24	H39	1.087860
C24	H38	1.085458
C24	H37	1.085464
C25	C27	1.381806
C26	C27	1.382819

Solvation input


CPCM Dielectric	-0.03511679Eh
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	-1432.00718251	Eh
Nuclear Repulsion	2451.69795547	Eh
Electronic Energy	-3883.70513798	Eh
One Electron Energy	-6837.99714840	Eh
Two Electron Energy	2954.29201042	Eh
Potential Energy	-2858.69386799	Eh
Kinetic Energy	1426.68668548	Eh
Virial Ratio	2.00372927
Dispersion correction	-0.018933112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.50218	-4.20772	-1.70553
y	-8.78488	10.68639	1.90151
z	0.60289	0.34787	0.95076
μ [Debye]			6.92775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1432.00718251	Eh
Final Single Point Energy	-1432.02611562
CPCM Dielectric	-0.03511679	Eh
Nuclear Repulsion	2451.69795547	Eh
Dispersion correction	-0.018933112	Eh

Report data

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