flupoxam_CONF84_water

Title:	flupoxam_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371635
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_CONF84_water
Cl	1.254502	-4.130774	1.442809
F	3.683245	1.345992	-1.930690
F	3.494282	2.243710	0.052448
F	4.482712	-0.102317	1.146571
F	5.773930	0.923168	-0.235852
F	4.772888	-0.882479	-0.845233
O	1.927248	-0.685244	-1.247436
O	-6.826887	-0.608114	-1.087813
N	-2.913943	-0.249062	-0.046330
N	-4.141565	-0.668848	-0.338890
N	-3.998103	1.548956	-0.580286
N	-6.682650	1.638991	-1.338945
C	-1.908635	-1.181194	0.308537
C	0.347541	-1.986382	0.065449
C	-0.662614	-1.103373	-0.292233
C	1.726092	-1.884610	-0.538242
C	-2.832781	1.094585	-0.184059
C	-2.194734	-2.164388	1.241169
C	0.042825	-2.976642	0.995230
C	2.068129	0.467129	-0.453323
C	-1.658713	1.919896	0.108508
C	-1.211099	-3.077906	1.574440
C	3.450588	1.071727	-0.626053
C	-4.757733	0.440154	-0.655369
C	-1.261590	2.886644	-0.812555
C	-0.971707	1.789204	1.313845
C	4.641919	0.232382	-0.132313
C	-0.184656	3.713207	-0.530089
C	0.098607	2.624418	1.594000
C	0.495884	3.584729	0.672973
C	-6.187938	0.436898	-1.049047
H	-0.480646	-0.353558	-1.050095
H	2.475663	-2.009896	0.249895
H	1.880821	-2.694762	-1.254501
H	-3.167455	-2.222443	1.709139
H	1.350294	1.226207	-0.779768
H	1.882969	0.281814	0.608429
H	-1.419579	-3.855785	2.295598
H	-1.790133	2.988108	-1.751267
H	-1.283044	1.053107	2.043902
H	0.122446	4.457669	-1.252476
H	0.623074	2.525131	2.534841
H	1.331119	4.235482	0.894359
H	-6.115398	2.468957	-1.282769
H	-7.649919	1.736460	-1.604721

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	1.732198
F2	C23	1.353303
F3	C23	1.354923
F4	C27	1.331508
F5	C27	1.330171
F6	C27	1.329783
O7	C20	1.406565
O7	C16	1.407799
O8	C31	1.225483
N9	C13	1.416137
N9	N10	1.329988
N9	C17	1.353124
N10	C24	1.307558
N11	C24	1.346149
N11	C17	1.312031
N12	H44	1.006864
N12	H45	1.007842
N12	C31	1.331844
C13	C18	1.385036
C13	C15	1.385478
C14	C19	1.392106
C14	C16	1.508378
C14	C15	1.388544
C15	H32	1.081522
C16	H34	1.092389
C16	H33	1.094858
C17	C21	1.464640
C18	H35	1.080996
C18	C22	1.383157
C19	C22	1.384942
C20	C23	1.518739
C20	H36	1.094556
C20	H37	1.093592
C21	C26	1.393519
C21	C25	1.393078
C22	H38	1.081031
C23	C27	1.538684
C24	C31	1.483401
C25	C28	1.386644
C25	H39	1.082050
C26	H40	1.082475
C26	C29	1.386233
C28	H41	1.081840
C28	C30	1.388164
C29	H42	1.081714
C29	C30	1.388639
C30	H43	1.081716

Solvation input


CPCM Dielectric	-0.05309015Eh
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	-2061.56986513	Eh
Nuclear Repulsion	3377.96967994	Eh
Electronic Energy	-5439.53954507	Eh
One Electron Energy	-9552.03735451	Eh
Two Electron Energy	4112.49780944	Eh
Potential Energy	-4116.44708968	Eh
Kinetic Energy	2054.87722455	Eh
Virial Ratio	2.00325695
Dispersion correction	-0.026788464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.84310	35.10606	1.26296
y	11.30473	-9.40953	1.89520
z	1.29020	-0.10751	1.18269
μ [Debye]			6.52288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56986513	Eh
Final Single Point Energy	-2061.59665359
CPCM Dielectric	-0.05309015	Eh
Nuclear Repulsion	3377.96967994	Eh
Dispersion correction	-0.026788464	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License