flupoxam_CONF319_octanol

Title:	flupoxam_CONF319_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371820
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_CONF319_octanol
Cl	2.068387	-2.808643	-1.154731
F	3.987191	0.840526	2.655184
F	5.394612	-0.758206	3.126585
F	6.113811	0.531119	0.936080
F	4.187983	0.292922	0.013082
F	5.409853	-1.437301	0.417162
O	2.266700	-1.013754	1.514527
O	-5.999715	-0.310327	2.399294
N	-2.945548	0.155028	-0.255448
N	-3.763455	-0.228326	0.722444
N	-4.636441	1.501129	-0.387714
N	-6.861158	1.469470	1.289268
C	-1.744945	-0.558746	-0.483902
C	0.255709	-1.552181	0.417351
C	-0.922310	-0.842121	0.594588
C	1.133918	-1.851556	1.591981
C	-3.472650	1.210570	-0.919634
C	-1.410526	-0.981077	-1.759669
C	0.598538	-1.941664	-0.875917
C	3.277169	-1.393191	2.398138
C	-2.854015	1.924158	-2.037570
C	-0.224394	-1.667732	-1.955940
C	4.403958	-0.390686	2.281041
C	-4.765720	0.603586	0.607402
C	-3.659194	2.315500	-3.105879
C	-1.497518	2.246018	-2.042099
C	5.034889	-0.246653	0.880739
C	-3.108257	3.000568	-4.177204
C	-0.953258	2.933826	-3.115107
C	-1.754289	3.306454	-4.186238
C	-5.933877	0.538783	1.524765
H	-1.195624	-0.508589	1.587777
H	0.584996	-1.676233	2.524278
H	1.428613	-2.908048	1.586438
H	-2.064474	-0.792291	-2.600199
H	2.940844	-1.388704	3.444618
H	3.657196	-2.400349	2.185587
H	0.045233	-1.998215	-2.949568
H	-4.714126	2.073442	-3.103900
H	-0.864219	1.980348	-1.205547
H	-3.738068	3.292717	-5.007271
H	0.099433	3.183981	-3.110546
H	-1.324607	3.839155	-5.024687
H	-6.749256	2.149453	0.554687
H	-7.693170	1.511154	1.856429

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	1.729117
F2	C23	1.352613
F3	C23	1.353296
F4	C27	1.331189
F5	C27	1.327109
F6	C27	1.331595
O7	C20	1.394915
O7	C16	1.411066
O8	C31	1.220706
N9	C17	1.353938
N9	C13	1.415313
N9	N10	1.331242
N10	C24	1.307611
N11	C24	1.346311
N11	C17	1.312163
N12	C31	1.334724
N12	H44	1.007228
N12	H45	1.007796
C13	C18	1.384840
C13	C15	1.385702
C14	C16	1.496874
C14	C19	1.393474
C14	C15	1.386841
C15	H32	1.082760
C16	H34	1.096837
C16	H33	1.096007
C17	C21	1.463454
C18	H35	1.081563
C18	C22	1.384531
C19	C22	1.385173
C20	H36	1.099207
C20	H37	1.097254
C20	C23	1.512740
C21	C26	1.394166
C21	C25	1.393824
C22	H38	1.081302
C23	C27	1.542616
C24	C31	1.486723
C25	H39	1.082348
C25	C28	1.385852
C26	C29	1.385873
C26	H40	1.082343
C28	C30	1.388120
C28	H41	1.082139
C29	H42	1.082015
C29	C30	1.388461
C30	H43	1.082309

Solvation input


CPCM Dielectric	-0.04506127Eh
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	-2061.57720898	Eh
Nuclear Repulsion	3240.22394421	Eh
Electronic Energy	-5301.80115319	Eh
One Electron Energy	-9278.55225263	Eh
Two Electron Energy	3976.75109944	Eh
Potential Energy	-4116.47283655	Eh
Kinetic Energy	2054.89562757	Eh
Virial Ratio	2.00325154
Dispersion correction	-0.022374118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.62380	44.42806	-0.19574
y	10.28443	-9.62829	0.65614
z	-13.61549	11.73120	-1.88429
μ [Debye]			5.09590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57720898	Eh
Final Single Point Energy	-2061.5995831
CPCM Dielectric	-0.04506127	Eh
Nuclear Repulsion	3240.22394421	Eh
Dispersion correction	-0.022374118	Eh

Report data

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