flupoxam_CONF22_octanol

Title:	flupoxam_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371854
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF22_octanol
Cl	1.107030	-4.949350	-1.060464
F	3.679363	0.727410	2.844579
F	4.767757	0.472602	0.969558
F	1.625423	1.945663	1.396329
F	2.861620	1.832860	-0.368983
F	3.555065	2.905522	1.358843
O	2.650309	-0.919083	-0.104685
O	-5.766548	0.151074	2.122414
N	-2.354631	-0.291844	-0.051703
N	-3.427353	-0.447077	0.721300
N	-3.264975	1.672377	0.038930
N	-5.590066	2.307937	1.445203
C	-1.508625	-1.401442	-0.294185
C	0.702990	-2.335773	-0.486380
C	-0.130879	-1.250706	-0.252305
C	2.205200	-2.187875	-0.501333
C	-2.266446	0.992547	-0.473689
C	-2.085621	-2.633429	-0.554671
C	0.108435	-3.566921	-0.748702
C	2.768943	-0.741497	1.279072
C	-1.248883	1.540604	-1.372552
C	-1.266388	-3.725012	-0.778736
C	3.530790	0.547430	1.512343
C	-3.943531	0.753757	0.751697
C	-0.670287	2.769717	-1.064101
C	-0.875898	0.873816	-2.538335
C	2.878808	1.830630	0.957567
C	0.287309	3.315867	-1.904347
C	0.079838	1.426279	-3.375475
C	0.666866	2.643952	-3.057777
C	-5.189719	1.036681	1.511543
H	0.296770	-0.282190	-0.034118
H	2.668592	-2.970782	0.112267
H	2.564373	-2.334488	-1.524152
H	-3.160051	-2.749808	-0.587087
H	1.801016	-0.694375	1.792001
H	3.342954	-1.554686	1.744743
H	-1.703222	-4.692265	-0.985705
H	-0.961393	3.293474	-0.162776
H	-1.337771	-0.068462	-2.803748
H	0.739540	4.266597	-1.654313
H	0.362361	0.906284	-4.281195
H	1.415557	3.071590	-3.711762
H	-5.076660	2.995169	0.917288
H	-6.429165	2.604566	1.918582

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	C19	1.733637
F2	C23	1.352523
F3	C23	1.352887
F4	C27	1.332936
F5	C27	1.326663
F6	C27	1.331818
O7	C16	1.401886
O7	C20	1.400141
O8	C31	1.220735
N9	C13	1.416238
N9	N10	1.331301
N9	C17	1.354810
N10	C24	1.307427
N11	C17	1.312253
N11	C24	1.346231
N12	C31	1.334455
N12	H45	1.008049
N12	H44	1.007258
C13	C15	1.386600
C13	C18	1.385124
C14	C19	1.392133
C14	C16	1.509547
C14	C15	1.388344
C15	H32	1.080978
C16	H34	1.093919
C16	H33	1.097352
C17	C21	1.464157
C18	H35	1.081201
C18	C22	1.383077
C19	C22	1.384208
C20	C23	1.515308
C20	H37	1.098915
C20	H36	1.096449
C21	C26	1.393834
C21	C25	1.393066
C22	H38	1.081313
C23	C27	1.542550
C24	C31	1.486740
C25	H39	1.082336
C25	C28	1.386104
C26	C29	1.385442
C26	H40	1.082432
C28	C30	1.387780
C28	H41	1.082089
C29	C30	1.388619
C29	H42	1.081916
C30	H43	1.082178

Solvation input


CPCM Dielectric	-0.04412687Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-2061.57619391	Eh
Nuclear Repulsion	3407.88217384	Eh
Electronic Energy	-5469.45836775	Eh
One Electron Energy	-9613.00536938	Eh
Two Electron Energy	4143.54700163	Eh
Potential Energy	-4116.43947528	Eh
Kinetic Energy	2054.86328137	Eh
Virial Ratio	2.00326684
Dispersion correction	-0.025256128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.35063	23.70182	1.35119
y	0.90108	-0.55661	0.34447
z	-12.91250	11.36916	-1.54334
μ [Debye]			5.28685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57619391	Eh
Final Single Point Energy	-2061.60145004
CPCM Dielectric	-0.04412687	Eh
Nuclear Repulsion	3407.88217384	Eh
Dispersion correction	-0.025256128	Eh

Report data

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