flupoxam_CONF508_water

Title:	flupoxam_CONF508_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371656
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_CONF508_water
Cl	1.417706	-4.395756	-0.488510
F	4.812062	-0.450372	0.580367
F	3.494366	0.142619	-1.044337
F	4.569186	1.883748	1.780806
F	2.982515	2.519514	0.470780
F	4.963561	2.197668	-0.314275
O	2.519952	-1.606863	1.029395
O	-6.811078	-0.410426	0.828810
N	-2.857893	-0.365245	-0.105343
N	-4.106767	-0.689330	0.217031
N	-3.912045	1.523656	-0.042626
N	-6.624622	1.829118	0.541073
C	-1.848407	-1.358220	-0.174055
C	0.224334	-2.254174	0.664317
C	-0.801785	-1.320597	0.731190
C	1.373873	-2.182350	1.629727
C	-2.742566	0.970224	-0.269812
C	-1.916543	-2.340042	-1.146883
C	0.156591	-3.220627	-0.337693
C	2.508690	-0.204943	1.071916
C	-1.531820	1.683818	-0.674159
C	-0.905424	-3.281714	-1.225855
C	3.710810	0.277586	0.285405
C	-4.703196	0.475076	0.246546
C	-1.290064	2.947909	-0.137716
C	-0.654289	1.162569	-1.625238
C	4.065307	1.750787	0.557197
C	-0.186679	3.679285	-0.546635
C	0.449307	1.898614	-2.028696
C	0.682598	3.158878	-1.495918
C	-6.147154	0.586097	0.567626
H	-0.778662	-0.560189	1.502898
H	1.072076	-1.616670	2.517256
H	1.661756	-3.178348	1.966283
H	-2.739061	-2.367745	-1.848892
H	1.607875	0.226477	0.618722
H	2.561794	0.155933	2.106434
H	-0.943268	-4.050038	-1.985812
H	-1.964250	3.359191	0.601625
H	-0.838640	0.198266	-2.079679
H	-0.008468	4.659473	-0.124996
H	1.116197	1.491845	-2.776982
H	1.537151	3.735786	-1.823469
H	-6.035957	2.613278	0.311884
H	-7.597050	2.003231	0.740605

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	1.730342
F2	C23	1.352657
F3	C23	1.353986
F4	C27	1.329959
F5	C27	1.330732
F6	C27	1.328919
O7	C20	1.402610
O7	C16	1.416009
O8	C31	1.225590
N9	C13	1.417668
N9	N10	1.329903
N9	C17	1.350492
N10	C24	1.308602
N11	C24	1.345013
N11	C17	1.313614
N12	H44	1.006956
N12	C31	1.331834
N12	H45	1.007842
C13	C15	1.384305
C13	C18	1.383839
C14	C19	1.393788
C14	C16	1.502869
C14	C15	1.388869
C15	H32	1.083646
C16	H34	1.090027
C16	H33	1.094890
C17	C21	1.462402
C18	H35	1.081721
C18	C22	1.383960
C19	C22	1.385799
C20	H36	1.096802
C20	H37	1.096941
C20	C23	1.515429
C21	C25	1.394325
C21	C26	1.395103
C22	H38	1.081336
C23	C27	1.539435
C24	C31	1.483386
C25	C28	1.385491
C25	H39	1.081806
C26	H40	1.081842
C26	C29	1.386530
C28	H41	1.081807
C28	C30	1.388382
C29	H42	1.081728
C29	C30	1.387999
C30	H43	1.081838

Solvation input


CPCM Dielectric	-0.05829473Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.56844059	Eh
Nuclear Repulsion	3372.63168920	Eh
Electronic Energy	-5434.20012979	Eh
One Electron Energy	-9542.03546231	Eh
Two Electron Energy	4107.83533252	Eh
Potential Energy	-4116.46484260	Eh
Kinetic Energy	2054.89640201	Eh
Virial Ratio	2.00324690
Dispersion correction	-0.025510199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.09261	33.00244	0.90982
y	6.31760	-4.12997	2.18763
z	-0.96271	1.01431	0.05160
μ [Debye]			6.02367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56844059	Eh
Final Single Point Energy	-2061.59395079
CPCM Dielectric	-0.05829473	Eh
Nuclear Repulsion	3372.6316892	Eh
Dispersion correction	-0.025510199	Eh

Report data

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