flutolanil_CONF27_gas

Title:	flutolanil_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422470
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_CONF27_gas
F	-1.317393	-0.038476	-1.998930
F	-1.908066	-1.717354	-0.782017
F	-3.220306	-0.980815	-2.313316
O	4.484982	-0.200751	-0.581727
O	-1.364332	-0.892007	2.447542
N	-0.096709	0.064745	0.806533
C	4.305084	0.734925	-1.634774
C	-2.456039	0.520774	0.901418
C	1.183933	-0.458289	1.028708
C	3.475874	-0.512541	0.252200
C	-2.983671	0.340446	-0.379565
C	2.171183	-0.055757	0.123628
C	-1.257406	-0.204751	1.459840
C	4.309478	2.161887	-1.106727
C	5.436219	0.494786	-2.616141
C	1.499687	-1.318654	2.072248
C	3.796425	-1.376838	1.299758
C	-3.100345	1.383841	1.781142
C	-4.117138	1.048159	-0.764634
C	2.811153	-1.763836	2.183435
C	-2.359800	-0.608565	-1.364761
C	-4.220507	2.095017	1.388711
C	-4.728096	1.929061	0.110693
H	3.358143	0.534465	-2.152425
H	1.892811	0.607578	-0.685677
H	-0.160747	0.709327	0.036315
H	5.266680	2.392835	-0.637680
H	4.157294	2.866691	-1.924822
H	3.526155	2.335631	-0.368995
H	5.419738	-0.527195	-2.993218
H	6.405457	0.672308	-2.148702
H	5.343795	1.169767	-3.466896
H	0.754515	-1.636774	2.780611
H	4.812011	-1.734865	1.400481
H	-2.713129	1.495670	2.785023
H	-4.540342	0.906369	-1.748843
H	3.064415	-2.435755	2.992958
H	-4.701133	2.769998	2.083918
H	-5.608299	2.472869	-0.203841

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	1.346768
F2	C21	1.331566
F3	C21	1.333716
O4	C10	1.345714
O4	C7	1.420127
O5	C13	1.208019
N6	C9	1.401060
N6	C13	1.358917
N6	H26	1.006391
C7	C15	1.516646
C7	C14	1.521537
C7	H24	1.097654
C8	C18	1.390658
C8	C11	1.397080
C8	C13	1.508291
C9	C12	1.398522
C9	C16	1.388850
C10	C17	1.395400
C10	C12	1.388309
C11	C21	1.503479
C11	C19	1.390641
C12	H25	1.082811
C14	H27	1.090678
C14	H29	1.089968
C14	H28	1.090499
C15	H32	1.089920
C15	H31	1.090612
C15	H30	1.089451
C16	C20	1.389422
C16	H33	1.076225
C17	H34	1.081547
C17	C20	1.378917
C18	H35	1.081767
C18	C22	1.383668
C19	C23	1.384000
C19	H36	1.080682
C20	H37	1.082102
C22	C23	1.385106
C22	H38	1.081625
C23	H39	1.081395

Total SCF energy

	Value	Units
Total Energy	-1162.33208946	Eh
Nuclear Repulsion	1937.98582562	Eh
Electronic Energy	-3100.31791507	Eh
One Electron Energy	-5441.31532506	Eh
Two Electron Energy	2340.99740999	Eh
Potential Energy	-2320.08826968	Eh
Kinetic Energy	1157.75618022	Eh
Virial Ratio	2.00395239
Dispersion correction	-0.017300649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.75269	-31.06561	-0.31293
y	14.44992	-12.71229	1.73763
z	0.87860	-1.68551	-0.80691
μ [Debye]			4.93422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.33208946	Eh
Final Single Point Energy	-1162.3493901
Nuclear Repulsion	1937.98582562	Eh
Dispersion correction	-0.017300649	Eh

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