fluopyram_CONF90_octanol

Title:	fluopyram_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422501
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF90_octanol
Cl	-3.032143	-2.691800	1.980361
F	6.088086	0.365666	-0.874473
F	5.333178	-0.840373	0.728771
F	4.543186	-1.068754	-1.264498
F	-4.131730	2.867251	-0.427948
F	-5.512115	1.499159	-1.341742
F	-5.512634	1.754759	0.793745
O	2.494448	-1.738069	0.702110
N	1.103210	-1.050577	-0.944121
N	-1.709154	-0.419356	-0.956962
C	-0.738588	-2.447107	-0.026271
C	0.353651	-2.278750	-1.072570
C	-1.806001	-1.394399	-0.061659
C	2.578908	0.547234	0.028667
C	2.070323	-0.864903	-0.039441
C	3.932576	0.877391	-0.081836
C	-2.887848	-1.421019	0.822938
C	-3.712086	0.577345	-0.153541
C	-3.852816	-0.435050	0.782221
C	1.654271	1.556261	0.273941
C	4.333880	2.199702	0.058906
C	-2.621390	0.536897	-1.007982
C	4.969751	-0.170011	-0.369146
C	2.060178	2.873499	0.422672
C	3.402086	3.194493	0.315716
C	-4.719411	1.674899	-0.276721
H	-1.198781	-3.429636	-0.166792
H	-0.293072	-2.476399	0.972114
H	1.035304	-3.126092	-1.000607
H	-0.071029	-2.299602	-2.074642
H	0.787534	-0.266341	-1.490283
H	-4.687268	-0.464548	1.469593
H	0.603915	1.310801	0.369594
H	5.375353	2.473579	-0.036011
H	-2.468260	1.299511	-1.763119
H	1.326330	3.643217	0.620547
H	3.730340	4.219227	0.424244

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.724915
F2	C23	1.339021
F3	C23	1.336745
F4	C23	1.338414
F5	C26	1.337887
F6	C26	1.339229
F7	C26	1.334720
O8	C15	1.221556
N9	H31	1.006464
N9	C15	1.337247
N9	C12	1.444558
N10	C22	1.322572
N10	C13	1.327274
C11	H28	1.093670
C11	C13	1.499606
C11	H27	1.094023
C11	C12	1.521865
C12	H30	1.088548
C12	H29	1.089871
C13	C17	1.397717
C14	C20	1.390413
C14	C16	1.397724
C14	C15	1.502474
C16	C21	1.389014
C16	C23	1.501776
C17	C19	1.380201
C18	C19	1.385785
C18	C26	1.494825
C18	C22	1.386118
C19	H32	1.081508
C20	H33	1.082889
C20	C24	1.386361
C21	C25	1.387011
C21	H34	1.081057
C22	H35	1.084094
C24	C25	1.383905
C24	H36	1.081736
C25	H37	1.081485

Solvation input


CPCM Dielectric	-0.02842507Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.57377766	Eh
Nuclear Repulsion	2519.78185056	Eh
Electronic Energy	-4380.35562822	Eh
One Electron Energy	-7572.77401215	Eh
Two Electron Energy	3192.41838393	Eh
Potential Energy	-3715.38485008	Eh
Kinetic Energy	1854.81107242	Eh
Virial Ratio	2.00310690
Dispersion correction	-0.018480308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.20688	-9.09312	-1.88624
y	0.12862	1.35456	1.48317
z	-2.97612	2.16741	-0.80871
μ [Debye]			6.43618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57377766	Eh
Final Single Point Energy	-1860.59225797
CPCM Dielectric	-0.02842507	Eh
Nuclear Repulsion	2519.78185056	Eh
Dispersion correction	-0.018480308	Eh

Report data

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