flupoxam_CONF254_octanol

Title:	flupoxam_CONF254_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/295264
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF254_octanol
Cl	1.193833	-3.915635	2.005759
F	3.703030	1.116228	-1.987069
F	3.539271	2.171776	-0.082183
F	5.797958	0.821421	-0.252024
F	4.796967	-1.017165	-0.751301
F	4.496985	-0.113550	1.185376
O	1.934078	-0.847823	-1.098296
O	-6.661993	1.316603	-1.753811
N	-2.904989	-0.201343	-0.005470
N	-4.126271	-0.659205	-0.264894
N	-3.970198	1.488144	-0.854345
N	-6.777513	-0.812322	-0.992267
C	-1.911144	-1.081906	0.483933
C	0.327535	-1.959915	0.348119
C	-0.668652	-1.117275	-0.127533
C	1.702627	-1.964766	-0.275243
C	-2.819940	1.104636	-0.353344
C	-2.207644	-1.907406	1.555404
C	0.008630	-2.800678	1.411124
C	2.090322	0.375767	-0.428743
C	-1.652005	1.966258	-0.157708
C	-1.240453	-2.784965	2.010716
C	3.477989	0.948964	-0.663816
C	-4.732291	0.383012	-0.774325
C	-0.941142	1.959979	1.042032
C	-1.281736	2.844696	-1.173665
C	4.664406	0.140158	-0.111559
C	0.130472	2.821229	1.216882
C	-0.202652	3.696964	-0.996079
C	0.505233	3.687234	0.198283
C	-6.150890	0.344867	-1.222396
H	-0.478451	-0.489111	-0.987306
H	2.458592	-2.040348	0.513739
H	1.822883	-2.845352	-0.911229
H	-3.177088	-1.871546	2.033648
H	1.378436	1.105804	-0.827277
H	1.908860	0.302248	0.647345
H	-1.457384	-3.444094	2.840122
H	-1.232099	1.300839	1.850042
H	-1.834353	2.857475	-2.104314
H	0.674131	2.814801	2.152503
H	0.084058	4.370836	-1.792821
H	1.343696	4.357171	0.336775
H	-6.316041	-1.590605	-0.550347
H	-7.739496	-0.929015	-1.269036

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	1.732462
F2	C23	1.352634
F3	C23	1.355478
F4	C27	1.329959
F5	C27	1.328999
F6	C27	1.332080
O7	C16	1.406608
O7	C20	1.403526
O8	C31	1.219795
N9	C13	1.415145
N9	C17	1.354190
N9	N10	1.329838
N10	C24	1.308815
N11	C24	1.344807
N11	C17	1.311935
N12	C31	1.335927
N12	H45	1.007785
N12	H44	1.006963
C13	C15	1.385254
C13	C18	1.384707
C14	C16	1.509795
C14	C19	1.392323
C14	C15	1.388768
C15	H32	1.081654
C16	H33	1.095303
C16	H34	1.092873
C17	C21	1.464492
C18	C22	1.383068
C18	H35	1.081584
C19	C22	1.385628
C20	C23	1.519682
C20	H36	1.094790
C20	H37	1.093754
C21	C25	1.394540
C21	C26	1.393169
C22	H38	1.081399
C23	C27	1.538421
C24	C31	1.488169
C25	C28	1.385886
C25	H39	1.082590
C26	C29	1.386477
C26	H40	1.082431
C28	C30	1.388508
C28	H41	1.082124
C29	C30	1.388415
C29	H42	1.082176
C30	H43	1.082135

Solvation input


CPCM Dielectric	-0.04585186Eh
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	-2061.57485008	Eh
Nuclear Repulsion	3375.19527630	Eh
Electronic Energy	-5436.77012638	Eh
One Electron Energy	-9546.45815582	Eh
Two Electron Energy	4109.68802944	Eh
Potential Energy	-4116.44589096	Eh
Kinetic Energy	2054.87104088	Eh
Virial Ratio	2.00326240
Dispersion correction	-0.026695642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.22538	35.12147	0.89609
y	6.05691	-8.06631	-2.00940
z	1.03834	1.01802	2.05636
μ [Debye]			7.65468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57485008	Eh
CPCM Dielectric	-0.04585186	Eh
Nuclear Repulsion	3375.1952763	Eh
Dispersion correction	-0.026695642	Eh

Report data

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