fluopyram_CONF31_octanol

Title:	fluopyram_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422514
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_CONF31_octanol
Cl	-0.984873	-2.381084	2.517844
F	0.343086	0.899855	-0.014042
F	1.428570	-0.203980	1.484946
F	1.256515	1.927537	1.634271
F	-4.575997	1.268250	1.212000
F	-2.944774	2.488504	0.530970
F	-4.331729	1.663735	-0.890403
O	1.306645	-0.322724	-2.869321
N	1.716619	-1.723250	-1.129403
N	-1.579601	-1.323821	-1.244404
C	-0.190406	-3.109197	-0.426918
C	0.838176	-2.807814	-1.510028
C	-1.121323	-1.959386	-0.174199
C	2.867423	0.377503	-1.232277
C	1.864084	-0.582149	-1.816269
C	2.683981	1.088217	-0.043042
C	-1.519950	-1.551238	1.100557
C	-2.805769	0.186251	0.114908
C	-2.362813	-0.468115	1.252697
C	4.021605	0.592125	-1.976604
C	3.663132	1.972581	0.394581
C	-2.387114	-0.286533	-1.119052
C	1.430268	0.928372	0.765317
C	4.998512	1.469452	-1.533757
C	4.820321	2.157550	-0.344624
C	-3.668412	1.399710	0.237808
H	-0.779547	-3.975064	-0.744124
H	0.319277	-3.410667	0.487693
H	1.431867	-3.706537	-1.686778
H	0.350595	-2.548158	-2.445144
H	2.312249	-1.879332	-0.331337
H	-2.659153	-0.147452	2.242979
H	4.162299	0.059683	-2.908479
H	3.532152	2.532924	1.309717
H	-2.711778	0.177248	-2.042656
H	5.894165	1.617953	-2.122014
H	5.574486	2.848536	0.006783

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	1.727326
F2	C23	1.337975
F3	C23	1.341674
F4	C23	1.335516
F5	C26	1.337925
F6	C26	1.339802
F7	C26	1.335125
O8	C15	1.219409
N9	C12	1.446657
N9	H31	1.007991
N9	C15	1.340016
N10	C22	1.320514
N10	C13	1.326386
C11	C12	1.523791
C11	C13	1.500846
C11	H27	1.094273
C11	H28	1.089575
C12	H29	1.091518
C12	H30	1.086093
C13	C17	1.396600
C14	C20	1.390044
C14	C15	1.506210
C14	C16	1.397514
C16	C23	1.500264
C16	C21	1.390090
C17	C19	1.380840
C18	C22	1.386165
C18	C26	1.493901
C18	C19	1.385268
C19	H32	1.082266
C20	H33	1.082442
C20	C24	1.385700
C21	H34	1.081024
C21	C25	1.385541
C22	H35	1.083302
C24	H36	1.081801
C24	C25	1.385377
C25	H37	1.081533

Solvation input


CPCM Dielectric	-0.03015108Eh
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	-1860.56976173	Eh
Nuclear Repulsion	2729.30325411	Eh
Electronic Energy	-4589.87301584	Eh
One Electron Energy	-7992.91791579	Eh
Two Electron Energy	3403.04489996	Eh
Potential Energy	-3715.38587105	Eh
Kinetic Energy	1854.81610933	Eh
Virial Ratio	2.00310201
Dispersion correction	-0.021703342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.90586	-23.70765	2.19821
y	-12.23113	10.97829	-1.25283
z	-14.83671	16.02346	1.18675
μ [Debye]			7.10345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.56976173	Eh
Final Single Point Energy	-1860.59146507
CPCM Dielectric	-0.03015108	Eh
Nuclear Repulsion	2729.30325411	Eh
Dispersion correction	-0.021703342	Eh

Report data

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