fluopyram_CONF27_octanol

Title:	fluopyram_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422517
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_CONF27_octanol
Cl	-1.679433	-2.980620	1.743067
F	2.084710	1.421782	2.152711
F	1.148358	-0.095819	0.956249
F	3.097669	-0.437208	1.805074
F	-5.066002	1.472638	-0.058210
F	-4.193103	1.602064	1.903200
F	-3.382075	2.761625	0.280549
O	2.866319	-1.973269	-0.796678
N	1.248605	-1.072034	-2.100099
N	-1.490622	-0.516398	-1.327782
C	-0.337624	-2.627574	-0.986823
C	0.455493	-2.274298	-2.237722
C	-1.279918	-1.555115	-0.529540
C	2.935811	0.367203	-1.214671
C	2.343815	-1.009154	-1.334322
C	2.959137	1.066498	-0.005142
C	-1.933488	-1.628759	0.703261
C	-2.977334	0.452509	0.252717
C	-2.790934	-0.624420	1.104686
C	3.522185	0.932684	-2.339255
C	3.574077	2.309576	0.063216
C	-2.305715	0.457059	-0.959851
C	2.325469	0.488601	1.225789
C	4.145390	2.169924	-2.264192
C	4.171315	2.857336	-1.062655
C	-3.903718	1.572520	0.600404
H	-0.907539	-3.540854	-1.185749
H	0.346207	-2.885640	-0.175865
H	1.106948	-3.112189	-2.485479
H	-0.208891	-2.129790	-3.086988
H	0.809526	-0.208086	-2.373963
H	-3.292925	-0.689402	2.060576
H	3.505619	0.396069	-3.279390
H	3.591678	2.867435	0.989140
H	-2.421086	1.272773	-1.664370
H	4.607193	2.593617	-3.146049
H	4.651164	3.824280	-0.995424

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	1.724317
F2	C23	1.337152
F3	C23	1.341562
F4	C23	1.337530
F5	C26	1.339647
F6	C26	1.334876
F7	C26	1.337307
O8	C15	1.221306
N9	H31	1.007074
N9	C15	1.337854
N9	C12	1.446861
N10	C22	1.321881
N10	C13	1.326846
C11	C13	1.499064
C11	H27	1.094740
C11	C12	1.522691
C11	H28	1.091731
C12	H30	1.087907
C12	H29	1.089880
C13	C17	1.397274
C14	C20	1.388630
C14	C15	1.503042
C14	C16	1.397325
C16	C21	1.388548
C16	C23	1.500230
C17	C19	1.380236
C18	C19	1.385775
C18	C26	1.494489
C18	C22	1.386151
C19	H32	1.081639
C20	C24	1.387365
C20	H33	1.082628
C21	H34	1.081134
C21	C25	1.387199
C22	H35	1.083996
C24	H36	1.081873
C24	C25	1.384521
C25	H37	1.081552

Solvation input


CPCM Dielectric	-0.02711577Eh
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	-1860.57327961	Eh
Nuclear Repulsion	2647.04152742	Eh
Electronic Energy	-4507.61480702	Eh
One Electron Energy	-7828.03890116	Eh
Two Electron Energy	3320.42409414	Eh
Potential Energy	-3715.38762740	Eh
Kinetic Energy	1854.81434780	Eh
Virial Ratio	2.00310486
Dispersion correction	-0.019810921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.15002	-19.66550	-0.51548
y	-3.79901	4.99786	1.19886
z	-23.38656	21.53252	-1.85404
μ [Debye]			5.76290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57327961	Eh
Final Single Point Energy	-1860.59309053
CPCM Dielectric	-0.02711577	Eh
Nuclear Repulsion	2647.04152742	Eh
Dispersion correction	-0.019810921	Eh

Report data

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