flupoxam_CONF231_water

Title:	flupoxam_CONF231_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371697
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_CONF231_water
Cl	1.103186	-4.750151	1.591897
F	2.126176	1.688426	-0.689499
F	4.202883	1.259899	-0.214515
F	4.649909	0.477298	-2.789381
F	3.823351	2.459810	-2.617190
F	2.580996	0.830795	-3.282984
O	2.565232	-0.673504	0.651239
O	-5.660970	0.128688	-2.259529
N	-2.403717	-0.244218	0.144660
N	-3.417976	-0.424357	-0.696725
N	-3.304712	1.716477	-0.061663
N	-5.508728	2.309436	-1.663035
C	-1.554715	-1.326011	0.483534
C	0.662194	-2.170731	0.905073
C	-0.184612	-1.126999	0.561174
C	2.148370	-1.953684	1.057759
C	-2.346793	1.050390	0.536101
C	-2.109666	-2.571930	0.724520
C	0.090163	-3.416891	1.146752
C	2.809112	-0.571367	-0.728178
C	-1.392252	1.598513	1.500840
C	-1.275381	-3.626001	1.051674
C	3.166372	0.875500	-0.992961
C	-3.928823	0.775045	-0.794073
C	-1.214919	0.993851	2.743920
C	-0.661396	2.736430	1.170722
C	3.563393	1.167562	-2.450964
C	-0.305656	1.522624	3.645350
C	0.251732	3.257718	2.075278
C	0.431869	2.651512	3.310931
C	-5.115215	1.037383	-1.644887
H	0.230407	-0.152109	0.348914
H	2.413169	-2.045082	2.114326
H	2.704867	-2.731510	0.522571
H	-3.177787	-2.726999	0.665653
H	3.637009	-1.221228	-1.032259
H	1.936417	-0.843904	-1.331308
H	-1.694298	-4.604117	1.243638
H	-1.791041	0.117487	3.012671
H	-0.795954	3.204735	0.204441
H	-0.175193	1.053606	4.611344
H	0.823437	4.137769	1.812613
H	1.144582	3.059816	4.015202
H	-5.024551	3.016047	-1.133974
H	-6.311398	2.584636	-2.206304

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	1.732614
F2	C23	1.354602
F3	C23	1.352071
F4	C27	1.330980
F5	C27	1.328576
F6	C27	1.330704
O7	C16	1.406376
O7	C20	1.404529
O8	C31	1.225300
N9	N10	1.330075
N9	C13	1.416304
N9	C17	1.353690
N10	C24	1.307290
N11	C17	1.310955
N11	C24	1.346192
N12	C31	1.331653
N12	H45	1.007549
N12	H44	1.006793
C13	C15	1.386656
C13	C18	1.385048
C14	C19	1.392316
C14	C16	1.509683
C14	C15	1.387344
C15	H32	1.080604
C16	H33	1.093072
C16	H34	1.095960
C17	C21	1.463663
C18	H35	1.080923
C18	C22	1.383520
C19	C22	1.384730
C20	H36	1.095535
C20	H37	1.095280
C20	C23	1.513661
C21	C25	1.393668
C21	C26	1.392115
C22	H38	1.081227
C23	C27	1.539058
C24	C31	1.483318
C25	C28	1.385257
C25	H39	1.082662
C26	H40	1.082180
C26	C29	1.386999
C28	H41	1.081731
C28	C30	1.389305
C29	H42	1.081818
C29	C30	1.388083
C30	H43	1.081975

Solvation input


CPCM Dielectric	-0.05360542Eh
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	-2061.56993645	Eh
Nuclear Repulsion	3358.46874535	Eh
Electronic Energy	-5420.03868180	Eh
One Electron Energy	-9514.25147687	Eh
Two Electron Energy	4094.21279507	Eh
Potential Energy	-4116.44819696	Eh
Kinetic Energy	2054.87826051	Eh
Virial Ratio	2.00325648
Dispersion correction	-0.024169477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.80954	25.47075	1.66121
y	2.66081	-2.34003	0.32078
z	18.74876	-17.05285	1.69591
μ [Debye]			6.08898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56993645	Eh
Final Single Point Energy	-2061.59410593
CPCM Dielectric	-0.05360542	Eh
Nuclear Repulsion	3358.46874535	Eh
Dispersion correction	-0.024169477	Eh

Report data

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