flupoxam_CONF344_octanol

Title:	flupoxam_CONF344_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371816
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_CONF344_octanol
Cl	1.938736	-3.138080	-1.430132
F	5.466879	-1.010917	2.998487
F	5.245997	-1.445400	0.872662
F	3.937004	1.298796	2.597648
F	3.966929	0.898309	0.480228
F	5.814449	1.161211	1.547531
O	2.447180	-1.318610	1.186190
O	-5.672278	-0.204606	2.618329
N	-2.833830	0.124517	-0.285191
N	-3.573721	-0.209689	0.770490
N	-4.508643	1.496278	-0.322655
N	-6.581305	1.568337	1.534737
C	-1.674298	-0.630043	-0.583649
C	0.326133	-1.713836	0.214866
C	-0.798576	-0.935630	0.446441
C	1.245585	-2.042543	1.350412
C	-3.399820	1.164709	-0.940777
C	-1.439881	-1.088101	-1.869777
C	0.558307	-2.156278	-1.086065
C	3.329677	-1.530309	2.247181
C	-2.877040	1.829844	-2.134645
C	-0.309777	-1.847480	-2.120903
C	4.647734	-0.856673	1.932654
C	-4.568399	0.636119	0.710371
C	-3.770781	2.169466	-3.148956
C	-1.529588	2.163894	-2.260783
C	4.585640	0.654425	1.628796
C	-3.318352	2.819422	-4.286035
C	-1.084454	2.819179	-3.398421
C	-1.974529	3.143595	-4.413586
C	-5.658870	0.621287	1.720084
H	-0.992648	-0.570650	1.447199
H	0.761563	-1.777056	2.297260
H	1.447606	-3.120468	1.384324
H	-2.132643	-0.878743	-2.673608
H	2.937751	-1.138125	3.193531
H	3.541169	-2.597430	2.403405
H	-0.122689	-2.213103	-3.121265
H	-4.818270	1.914558	-3.051997
H	-0.827981	1.934289	-1.469067
H	-4.017179	3.071331	-5.072851
H	-0.038754	3.082485	-3.488310
H	-1.622065	3.652828	-5.301314
H	-6.512867	2.227177	0.775919
H	-7.363222	1.646287	2.165082

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	1.728555
F2	C23	1.353067
F3	C23	1.352073
F4	C27	1.332147
F5	C27	1.327212
F6	C27	1.331694
O7	C20	1.396180
O7	C16	1.412402
O8	C31	1.220296
N9	N10	1.331764
N9	C17	1.353565
N9	C13	1.415257
N10	C24	1.307054
N11	C17	1.312060
N11	C24	1.345581
N12	H45	1.007375
N12	C31	1.334969
N12	H44	1.007253
C13	C18	1.385241
C13	C15	1.386131
C14	C19	1.393586
C14	C16	1.497633
C14	C15	1.387156
C15	H32	1.082770
C16	H34	1.097217
C16	H33	1.096030
C17	C21	1.463224
C18	H35	1.081616
C18	C22	1.384506
C19	C22	1.385574
C20	H37	1.099037
C20	C23	1.513270
C20	H36	1.096810
C21	C25	1.393895
C21	C26	1.393961
C22	H38	1.081391
C23	C27	1.542596
C24	C31	1.486226
C25	H39	1.082410
C25	C28	1.385671
C26	C29	1.386277
C26	H40	1.082490
C28	C30	1.388243
C28	H41	1.082080
C29	C30	1.388539
C29	H42	1.082081
C30	H43	1.082409

Solvation input


CPCM Dielectric	-0.04558323Eh
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	-2061.57709046	Eh
Nuclear Repulsion	3222.88222461	Eh
Electronic Energy	-5284.45931508	Eh
One Electron Energy	-9243.84131839	Eh
Two Electron Energy	3959.38200332	Eh
Potential Energy	-4116.46451521	Eh
Kinetic Energy	2054.88742474	Eh
Virial Ratio	2.00325549
Dispersion correction	-0.021825660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.97668	43.40693	-0.56975
y	8.41718	-7.51855	0.89863
z	-15.63436	13.86333	-1.77103
μ [Debye]			5.25156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57709046	Eh
Final Single Point Energy	-2061.59891612
CPCM Dielectric	-0.04558323	Eh
Nuclear Repulsion	3222.88222461	Eh
Dispersion correction	-0.021825660	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License