flutolanil_CONF19_gas

Title:	flutolanil_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422476
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flutolanil_CONF19_gas
F	-1.296941	2.045997	-0.549723
F	-1.120346	0.385043	-1.913082
F	-2.658022	1.854498	-2.198842
O	4.387544	-0.894047	-0.483197
O	-1.214645	0.788443	2.598618
N	-0.167473	-0.315668	0.896471
C	4.023701	-1.302149	-1.794314
C	-2.561457	-0.087931	0.867145
C	1.193670	-0.171851	1.198340
C	3.455876	-0.503661	0.405886
C	-2.931445	0.354028	-0.405878
C	2.084750	-0.590210	0.205569
C	-1.244421	0.203568	1.542051
C	3.656784	-0.106502	-2.660897
C	5.217016	-2.054695	-2.350816
C	1.670319	0.339960	2.397928
C	3.938381	0.010430	1.609984
C	-3.481248	-0.802195	1.627013
C	-4.192928	0.045596	-0.903270
C	3.045660	0.420410	2.577923
C	-2.001707	1.168990	-1.261737
C	-4.730275	-1.117603	1.122092
C	-5.085575	-0.695116	-0.148200
H	3.175561	-1.997484	-1.744361
H	1.681757	-0.967375	-0.726013
H	-0.359741	-0.831614	0.054200
H	2.820911	0.462622	-2.255084
H	4.507013	0.569785	-2.756820
H	3.376109	-0.438534	-3.660947
H	4.994440	-2.421766	-3.352609
H	5.470372	-2.910640	-1.726195
H	6.092313	-1.407354	-2.416461
H	0.998915	0.670562	3.171532
H	5.006199	0.080031	1.767096
H	-3.207727	-1.112874	2.626429
H	-4.493995	0.394083	-1.880922
H	3.425436	0.818894	3.509533
H	-5.427771	-1.683760	1.724461
H	-6.062545	-0.927631	-0.549274

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.331465
F2	C21	1.347450
F3	C21	1.333730
O4	C10	1.345688
O4	C7	1.420548
O5	C13	1.208015
N6	C9	1.401613
N6	H26	1.006274
N6	C13	1.358748
C7	H24	1.097874
C7	C15	1.516582
C7	C14	1.521567
C8	C18	1.390535
C8	C11	1.397429
C8	C13	1.508328
C9	C16	1.388581
C9	C12	1.398085
C10	C17	1.395332
C10	C12	1.388382
C11	C19	1.390636
C11	C21	1.503686
C12	H25	1.082821
C14	H28	1.090621
C14	H27	1.089619
C14	H29	1.090469
C15	H32	1.090644
C15	H30	1.089895
C15	H31	1.089487
C16	C20	1.389400
C16	H33	1.076357
C17	H34	1.081556
C17	C20	1.379109
C18	H35	1.081743
C18	C22	1.383653
C19	H36	1.080689
C19	C23	1.384053
C20	H37	1.082089
C22	H38	1.081611
C22	C23	1.385054
C23	H39	1.081385

Total SCF energy

	Value	Units
Total Energy	-1162.33208964	Eh
Nuclear Repulsion	1946.90391825	Eh
Electronic Energy	-3109.23600789	Eh
One Electron Energy	-5459.16288933	Eh
Two Electron Energy	2349.92688143	Eh
Potential Energy	-2320.08948013	Eh
Kinetic Energy	1157.75739049	Eh
Virial Ratio	2.00395135
Dispersion correction	-0.017489329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.42832	-26.18083	-0.75251
y	-15.13517	13.86056	-1.27462
z	-3.27430	2.17579	-1.09851
μ [Debye]			4.68523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.33208964	Eh
Final Single Point Energy	-1162.34957897
Nuclear Repulsion	1946.90391825	Eh
Dispersion correction	-0.017489329	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License