flutolanil_CONF17_gas

Title:	flutolanil_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422477
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_CONF17_gas
F	-1.025926	1.409980	-1.454137
F	-2.579962	2.812910	-0.982349
F	-1.311487	2.065123	0.579923
O	4.427280	-0.632758	-0.647966
O	-1.370455	-0.680247	2.546627
N	-0.205644	-0.712037	0.582593
C	4.142355	-0.375326	-2.015596
C	-2.599099	-0.482892	0.539305
C	1.133722	-0.761628	0.991665
C	3.441864	-0.704907	0.265596
C	-2.911578	0.581342	-0.310600
C	2.085545	-0.667567	-0.028333
C	-1.328227	-0.609540	1.341412
C	3.794278	1.088699	-2.240772
C	5.380427	-0.784203	-2.790372
C	1.535583	-0.896209	2.314134
C	3.849113	-0.837708	1.593518
C	-3.539510	-1.488163	0.735552
C	-4.136231	0.601571	-0.969067
C	2.897485	-0.931213	2.587160
C	-1.957693	1.722347	-0.532753
C	-4.751359	-1.469744	0.067873
C	-5.048876	-0.423336	-0.789422
H	3.309162	-1.009232	-2.345997
H	1.742665	-0.552006	-1.048790
H	-0.341186	-0.698688	-0.414550
H	4.633603	1.727637	-1.963709
H	3.571675	1.264353	-3.293776
H	2.927063	1.407350	-1.662713
H	5.220197	-0.637353	-3.858339
H	5.619395	-1.834421	-2.626275
H	6.242921	-0.186109	-2.493996
H	0.817938	-0.968598	3.112916
H	4.905342	-0.866129	1.824457
H	-3.312278	-2.293153	1.421570
H	-4.393348	1.426536	-1.618095
H	3.218431	-1.034196	3.615413
H	-5.465477	-2.266652	0.225654
H	-5.996786	-0.393990	-1.309065

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	1.347112
F2	C21	1.333673
F3	C21	1.331588
O4	C7	1.420516
O4	C10	1.345677
O5	C13	1.208026
N6	C9	1.401321
N6	H26	1.006402
N6	C13	1.358861
C7	C14	1.521588
C7	C15	1.516668
C7	H24	1.097822
C8	C11	1.397346
C8	C18	1.390488
C8	C13	1.508155
C9	C12	1.398288
C9	C16	1.388715
C10	C12	1.388305
C10	C17	1.395301
C11	C19	1.390598
C11	C21	1.503709
C12	H25	1.082707
C14	H28	1.090515
C14	H29	1.089841
C14	H27	1.090629
C15	H31	1.089491
C15	H30	1.089859
C15	H32	1.090620
C16	C20	1.389441
C16	H33	1.076247
C17	H34	1.081555
C17	C20	1.379008
C18	H35	1.081787
C18	C22	1.383731
C19	C23	1.384062
C19	H36	1.080701
C20	H37	1.082089
C22	H38	1.081629
C22	C23	1.385078
C23	H39	1.081399

Total SCF energy

	Value	Units
Total Energy	-1162.33208935	Eh
Nuclear Repulsion	1945.78100817	Eh
Electronic Energy	-3108.11309752	Eh
One Electron Energy	-5456.91704915	Eh
Two Electron Energy	2348.80395163	Eh
Potential Energy	-2320.08872276	Eh
Kinetic Energy	1157.75663341	Eh
Virial Ratio	2.00395200
Dispersion correction	-0.017455461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.92037	-26.58081	-0.66045
y	-12.49503	11.97151	-0.52352
z	-9.90940	8.23983	-1.66957
μ [Debye]			4.75373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.33208935	Eh
Final Single Point Energy	-1162.34954481
Nuclear Repulsion	1945.78100817	Eh
Dispersion correction	-0.017455461	Eh

Report data

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