flutolanil_CONF35_gas

Title:	flutolanil_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422468
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_CONF35_gas
F	-3.701512	-1.780964	-1.342677
F	-2.125998	-2.000287	0.113160
F	-4.177482	-2.265963	0.692660
O	4.452101	0.609877	1.086597
O	-1.307669	0.012695	-1.998710
N	-0.060207	0.540082	-0.155133
C	5.838245	0.325169	0.951828
C	-2.429084	0.811677	-0.067316
C	1.257507	0.289419	-0.557048
C	3.590946	0.315957	0.094596
C	-3.460406	-0.070784	0.256961
C	2.248097	0.531433	0.387712
C	-1.217163	0.390653	-0.856495
C	6.548798	1.170587	1.991091
C	6.112936	-1.158391	1.143963
C	1.605708	-0.178393	-1.824644
C	3.945178	-0.155489	-1.166726
C	-2.549082	2.153159	0.274309
C	-4.590991	0.403641	0.907489
C	2.944667	-0.389897	-2.098264
C	-3.364351	-1.534396	-0.079528
C	-3.684118	2.623779	0.915756
C	-4.706753	1.746651	1.230878
H	6.185773	0.639690	-0.040072
H	1.992389	0.898017	1.375710
H	-0.166658	0.807940	0.809883
H	7.625699	1.016096	1.926897
H	6.351135	2.231192	1.838958
H	6.230120	0.903120	2.999252
H	5.578066	-1.776631	0.423159
H	5.815786	-1.476247	2.144196
H	7.177992	-1.362387	1.028943
H	0.858110	-0.377043	-2.573093
H	4.973283	-0.342741	-1.440549
H	-1.754846	2.841903	0.014488
H	-5.390723	-0.272986	1.173172
H	3.221857	-0.756319	-3.077985
H	-3.767480	3.673069	1.164776
H	-5.596185	2.101986	1.732912

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	1.330421
F2	C21	1.337049
F3	C21	1.338898
O4	C10	1.346121
O4	C7	1.421484
O5	C13	1.206523
N6	C9	1.400263
N6	H26	1.007142
N6	C13	1.361170
C7	H24	1.097071
C7	C14	1.516471
C7	C15	1.520961
C8	C18	1.389490
C8	C11	1.395535
C8	C13	1.506259
C9	C16	1.395311
C9	C12	1.390112
C10	C12	1.391255
C10	C17	1.392363
C11	C19	1.387980
C11	C21	1.504863
C12	H25	1.084394
C14	H27	1.089818
C14	H28	1.089540
C14	H29	1.090634
C15	H32	1.090499
C15	H31	1.090778
C15	H30	1.089892
C16	C20	1.382900
C16	H33	1.076355
C17	H34	1.080297
C17	C20	1.386987
C18	H35	1.082906
C18	C22	1.386090
C19	C23	1.386238
C19	H36	1.080733
C20	H37	1.082106
C22	H38	1.081651
C22	C23	1.383632
C23	H39	1.081384

Total SCF energy

	Value	Units
Total Energy	-1162.33143126	Eh
Nuclear Repulsion	1891.13332808	Eh
Electronic Energy	-3053.46475934	Eh
One Electron Energy	-5348.01928749	Eh
Two Electron Energy	2294.55452815	Eh
Potential Energy	-2320.09594563	Eh
Kinetic Energy	1157.76451437	Eh
Virial Ratio	2.00394460
Dispersion correction	-0.016588295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.36249	-45.67247	0.69002
y	13.86706	-12.69303	1.17403
z	9.37045	-8.01305	1.35740
μ [Debye]			4.88726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.33143126	Eh
Final Single Point Energy	-1162.34801956
Nuclear Repulsion	1891.13332808	Eh
Dispersion correction	-0.016588295	Eh

Report data

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