flupoxam_CONF425_octanol

Title:	flupoxam_CONF425_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371793
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_CONF425_octanol
Cl	2.146178	-3.179587	-0.799899
F	3.809676	1.678597	1.947679
F	4.503574	-0.092381	3.013646
F	5.790774	0.532483	0.657495
F	3.954861	0.203103	-0.424409
F	4.869456	-1.406270	0.685908
O	2.388901	-1.554806	1.911006
O	-6.732352	1.427776	1.073579
N	-2.751174	0.045706	-0.226505
N	-3.658549	-0.296713	0.684857
N	-4.369133	1.468210	-0.481366
N	-5.940015	-0.338246	2.249673
C	-1.573637	-0.724958	-0.373037
C	0.319327	-1.806603	0.658194
C	-0.834130	-1.040565	0.755820
C	1.104843	-2.136507	1.899541
C	-3.182834	1.123943	-0.923008
C	-1.177138	-1.164676	-1.624753
C	0.719654	-2.222834	-0.610396
C	2.377701	-0.159377	1.976344
C	-2.450890	1.813415	-1.986616
C	-0.016977	-1.910558	-1.741645
C	3.811539	0.324626	1.928676
C	-4.613273	0.579358	0.496812
C	-1.081968	2.063772	-1.897830
C	-3.162428	2.262441	-3.097704
C	4.621070	-0.103781	0.687896
C	-0.434342	2.739974	-2.919673
C	-2.508112	2.932823	-4.118671
C	-1.142859	3.169262	-4.033911
C	-5.866321	0.599126	1.300433
H	-1.154494	-0.688314	1.728688
H	0.529663	-1.826820	2.780183
H	1.260971	-3.213613	1.978218
H	-1.762935	-0.943640	-2.506729
H	1.825205	0.300722	1.148661
H	1.927375	0.207947	2.909444
H	0.299958	-2.258247	-2.715301
H	-0.518705	1.753732	-1.026950
H	-4.226556	2.077545	-3.167168
H	0.626700	2.937269	-2.840994
H	-3.066408	3.269462	-4.982379
H	-0.632347	3.692520	-4.832007
H	-5.200334	-1.004375	2.401422
H	-6.756702	-0.396794	2.837173

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	1.728079
F2	C23	1.354106
F3	C23	1.352763
F4	C27	1.331902
F5	C27	1.332379
F6	C27	1.325963
O7	C20	1.397003
O7	C16	1.409721
O8	C31	1.219891
N9	N10	1.330850
N9	C13	1.414916
N9	C17	1.354268
N10	C24	1.309335
N11	C17	1.311820
N11	C24	1.344059
N12	C31	1.336096
N12	H44	1.006918
N12	H45	1.007751
C13	C18	1.384686
C13	C15	1.385928
C14	C19	1.393855
C14	C16	1.505594
C14	C15	1.388095
C15	H32	1.083137
C16	H34	1.091203
C16	H33	1.096480
C17	C21	1.463686
C18	H35	1.081618
C18	C22	1.384188
C19	C22	1.385592
C20	H36	1.096359
C20	C23	1.514075
C20	H37	1.099271
C21	C25	1.394457
C21	C26	1.393710
C22	H38	1.081361
C23	C27	1.542209
C24	C31	1.488733
C25	C28	1.385941
C25	H39	1.082507
C26	H40	1.082303
C26	C29	1.385610
C28	H41	1.082093
C28	C30	1.388456
C29	H42	1.082133
C29	C30	1.388165
C30	H43	1.082302

Solvation input


CPCM Dielectric	-0.04850142Eh
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	-2061.57506099	Eh
Nuclear Repulsion	3308.39118139	Eh
Electronic Energy	-5369.96624238	Eh
One Electron Energy	-9413.54521276	Eh
Two Electron Energy	4043.57897038	Eh
Potential Energy	-4116.45741633	Eh
Kinetic Energy	2054.88235534	Eh
Virial Ratio	2.00325698
Dispersion correction	-0.023667316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.24067	40.94485	0.70418
y	7.16609	-8.63352	-1.46743
z	-10.09717	9.98300	-0.11417
μ [Debye]			4.14730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57506099	Eh
Final Single Point Energy	-2061.59872831
CPCM Dielectric	-0.04850142	Eh
Nuclear Repulsion	3308.39118139	Eh
Dispersion correction	-0.023667316	Eh

Report data

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