flupoxam_CONF28_water

Title:	flupoxam_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371687
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_CONF28_water
Cl	1.223751	-4.493652	1.247554
F	5.467740	0.654395	-0.505860
F	4.209141	-0.600843	-1.761332
F	2.209720	1.233157	-1.646309
F	4.086827	2.094037	-2.243265
F	3.337578	2.429542	-0.251650
O	2.274674	-0.642847	0.501701
O	-6.580104	-0.229553	-1.280435
N	-2.746024	-0.300323	0.061942
N	-3.961431	-0.585292	-0.395471
N	-3.726510	1.622542	-0.124214
N	-6.347413	2.007287	-1.006269
C	-1.799877	-1.327157	0.291614
C	0.478640	-2.110183	0.165690
C	-0.492671	-1.157732	-0.124568
C	1.891251	-1.799872	-0.231324
C	-2.610461	1.035351	0.236126
C	-2.188233	-2.484139	0.950082
C	0.079796	-3.259220	0.840351
C	3.644041	-0.365249	0.537559
C	-1.421221	1.702373	0.768680
C	-1.244120	-3.458816	1.209508
C	4.185750	0.280009	-0.730986
C	-4.514475	0.595807	-0.494634
C	-0.789667	1.234192	1.919867
C	-0.919664	2.823718	0.112092
C	3.435948	1.530677	-1.227999
C	0.341631	1.876081	2.397399
C	0.212482	3.461766	0.594907
C	0.846239	2.987625	1.735430
C	-5.912680	0.749053	-0.966140
H	-0.209561	-0.273122	-0.680818
H	2.568744	-2.630213	-0.018645
H	1.920668	-1.619922	-1.309174
H	-3.211413	-2.626681	1.269096
H	3.810914	0.319738	1.370692
H	4.245023	-1.264306	0.725535
H	-1.537556	-4.364461	1.721733
H	-1.183019	0.377727	2.451930
H	-1.405162	3.188253	-0.783625
H	0.826937	1.509654	3.292013
H	0.599602	4.329332	0.077500
H	1.729577	3.486274	2.111490
H	-5.759167	2.776716	-0.730850
H	-7.288006	2.208232	-1.307740

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	1.731551
F2	C23	1.354380
F3	C23	1.355751
F4	C27	1.329337
F5	C27	1.331083
F6	C27	1.330749
O7	C20	1.397681
O7	C16	1.422338
O8	C31	1.225523
N9	C13	1.415038
N9	N10	1.329529
N9	C17	1.353788
N10	C24	1.307932
N11	C24	1.346211
N11	C17	1.311565
N12	C31	1.331824
N12	H45	1.007958
N12	H44	1.006931
C13	C18	1.386726
C13	C15	1.382281
C14	C19	1.390874
C14	C16	1.499794
C14	C15	1.390992
C15	H32	1.082636
C16	H33	1.092564
C16	H34	1.093164
C17	C21	1.463839
C18	H35	1.081196
C18	C22	1.381538
C19	C22	1.388837
C20	H36	1.091405
C20	H37	1.097642
C20	C23	1.522831
C21	C26	1.392868
C21	C25	1.394018
C22	H38	1.081051
C23	C27	1.540583
C24	C31	1.483502
C25	H39	1.082289
C25	C28	1.385602
C26	H40	1.082083
C26	C29	1.386351
C28	C30	1.388655
C28	H41	1.081723
C29	C30	1.388254
C29	H42	1.081778
C30	H43	1.081831

Solvation input


CPCM Dielectric	-0.05251559Eh
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	-2061.56682337	Eh
Nuclear Repulsion	3394.06236304	Eh
Electronic Energy	-5455.62918641	Eh
One Electron Energy	-9585.67566109	Eh
Two Electron Energy	4130.04647467	Eh
Potential Energy	-4116.45240495	Eh
Kinetic Energy	2054.88558157	Eh
Virial Ratio	2.00325139
Dispersion correction	-0.026143714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.59359	26.95235	2.35876
y	5.59466	-4.37970	1.21495
z	12.02558	-10.49457	1.53101
μ [Debye]			7.78632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56682337	Eh
Final Single Point Energy	-2061.59296709
CPCM Dielectric	-0.05251559	Eh
Nuclear Repulsion	3394.06236304	Eh
Dispersion correction	-0.026143714	Eh

Report data

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