flutolanil_CONF21_gas

Title:	flutolanil_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422475
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_CONF21_gas
F	-2.474530	2.583791	-1.511396
F	-1.182055	2.128698	0.141167
F	-1.014974	1.021862	-1.701348
O	4.372123	-0.801927	-0.634718
O	-1.301190	-0.128822	2.676372
N	-0.220999	-0.636868	0.730662
C	4.050998	-0.678337	-2.012991
C	-2.600801	-0.285217	0.710119
C	1.130458	-0.660058	1.102692
C	3.415081	-0.744325	0.309294
C	-2.892535	0.581750	-0.346294
C	2.051170	-0.709648	0.051981
C	-1.305438	-0.312214	1.482491
C	3.723765	0.762474	-2.377416
C	5.257526	-1.191264	-2.775438
C	1.570098	-0.643807	2.419610
C	3.860533	-0.729011	1.631575
C	-3.585013	-1.161373	1.154557
C	-4.141866	0.531542	-0.954854
C	2.938843	-0.679395	2.656304
C	-1.890915	1.585812	-0.846469
C	-4.822070	-1.216294	0.537031
C	-5.099700	-0.369567	-0.523281
H	3.195877	-1.323753	-2.253476
H	1.678295	-0.702387	-0.964345
H	-0.394285	-0.820462	-0.243518
H	3.479179	0.834807	-3.437630
H	2.876441	1.155336	-1.815784
H	4.581008	1.408619	-2.185041
H	6.139512	-0.585511	-2.564520
H	5.069051	-1.149183	-3.847998
H	5.480904	-2.224559	-2.512109
H	0.876588	-0.601537	3.241737
H	4.922629	-0.755774	1.834115
H	-3.372053	-1.806034	1.996656
H	-4.382464	1.206967	-1.763439
H	3.289998	-0.666991	3.679740
H	-5.570398	-1.912581	0.890566
H	-6.066062	-0.397063	-1.007816

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	1.333678
F2	C21	1.331402
F3	C21	1.347639
O4	C10	1.345513
O4	C7	1.420575
O5	C13	1.207892
N6	C9	1.401920
N6	C13	1.358917
N6	H26	1.006361
C7	C14	1.521783
C7	C15	1.516618
C7	H24	1.098010
C8	C13	1.508394
C8	C11	1.397408
C8	C18	1.390629
C9	C16	1.388460
C9	C12	1.397914
C10	C17	1.395381
C10	C12	1.388404
C11	C21	1.503848
C11	C19	1.390573
C12	H25	1.082593
C14	H29	1.090586
C14	H27	1.090462
C14	H28	1.089830
C15	H32	1.089467
C15	H31	1.089807
C15	H30	1.090561
C16	C20	1.389516
C16	H33	1.076399
C17	H34	1.081567
C17	C20	1.379146
C18	H35	1.081698
C18	C22	1.383714
C19	H36	1.080692
C19	C23	1.384088
C20	H37	1.082074
C22	C23	1.385022
C22	H38	1.081572
C23	H39	1.081381

Total SCF energy

	Value	Units
Total Energy	-1162.33195717	Eh
Nuclear Repulsion	1948.74404427	Eh
Electronic Energy	-3111.07600143	Eh
One Electron Energy	-5462.84699157	Eh
Two Electron Energy	2351.77099013	Eh
Potential Energy	-2320.08888625	Eh
Kinetic Energy	1157.75692908	Eh
Virial Ratio	2.00395163
Dispersion correction	-0.017536314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.85894	-25.61505	-0.75611
y	-13.36845	12.61686	-0.75159
z	-7.40149	5.91512	-1.48637
μ [Debye]			4.64940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.33195717	Eh
Final Single Point Energy	-1162.34949348
Nuclear Repulsion	1948.74404427	Eh
Dispersion correction	-0.017536314	Eh

Report data

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