flutolanil_CONF12_gas

Title:	flutolanil_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422480
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_CONF12_gas
F	-3.510775	2.825681	0.417675
F	-1.542005	2.035088	0.753789
F	-2.237543	2.398905	-1.255192
O	4.524219	-0.196693	-0.157014
O	-0.283445	0.100919	-1.179600
N	-0.174691	-0.998393	0.822833
C	4.277995	0.533079	-1.354357
C	-2.312655	-0.548603	-0.136363
C	1.199543	-1.120851	1.071272
C	3.515352	-0.716399	0.561261
C	-3.158566	0.561679	-0.104591
C	2.168866	-0.555926	0.244406
C	-0.815053	-0.423280	-0.229968
C	5.529252	1.350063	-1.613399
C	3.964196	-0.400888	-2.512995
C	1.571796	-1.839612	2.203237
C	3.890879	-1.438953	1.694123
C	-2.865100	-1.823414	-0.161066
C	-4.533824	0.376410	-0.104424
C	2.916103	-1.988764	2.501984
C	-2.604674	1.960430	-0.054160
C	-4.239790	-2.002629	-0.170213
C	-5.074348	-0.899779	-0.143383
H	3.440662	1.224292	-1.200180
H	1.858601	0.000302	-0.623259
H	-0.768280	-1.347522	1.557431
H	5.402571	1.952863	-2.512441
H	5.740741	2.023572	-0.783420
H	6.395889	0.704309	-1.760454
H	3.789708	0.176851	-3.421023
H	3.074465	-1.003838	-2.334328
H	4.800643	-1.076250	-2.698051
H	0.820393	-2.282612	2.846130
H	4.940711	-1.553569	1.927368
H	-2.212238	-2.686763	-0.198741
H	-5.197913	1.228188	-0.067603
H	3.205999	-2.546687	3.382482
H	-4.653667	-3.001537	-0.200882
H	-6.148308	-1.026603	-0.147939

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	1.338771
F2	C21	1.337019
F3	C21	1.330234
O4	C7	1.423666
O4	C10	1.343066
O5	C13	1.207970
N6	C9	1.401869
N6	H26	1.006913
N6	C13	1.359856
C7	C15	1.520923
C7	H24	1.096664
C7	C14	1.516644
C8	C13	1.505749
C8	C11	1.396174
C8	C18	1.389586
C9	C12	1.393713
C9	C16	1.391594
C10	C17	1.395163
C10	C12	1.392542
C11	C19	1.387681
C11	C21	1.505272
C12	H25	1.076335
C14	H29	1.090726
C14	H27	1.089813
C14	H28	1.089590
C15	H30	1.090295
C15	H32	1.090873
C15	H31	1.089537
C16	C20	1.385156
C16	H33	1.083590
C17	H34	1.081521
C17	C20	1.380261
C18	H35	1.083060
C18	C22	1.386353
C19	H36	1.080692
C19	C23	1.386486
C20	H37	1.081940
C22	H38	1.081689
C22	C23	1.383288
C23	H39	1.081432

Total SCF energy

	Value	Units
Total Energy	-1162.33263076	Eh
Nuclear Repulsion	1930.93252967	Eh
Electronic Energy	-3093.26516043	Eh
One Electron Energy	-5427.67430535	Eh
Two Electron Energy	2334.40914492	Eh
Potential Energy	-2320.09659381	Eh
Kinetic Energy	1157.76396304	Eh
Virial Ratio	2.00394611
Dispersion correction	-0.017014761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.06622	-31.05810	-0.99189
y	-15.57908	14.41569	-1.16339
z	-5.88500	6.34887	0.46387
μ [Debye]			4.06091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.33263076	Eh
Final Single Point Energy	-1162.34964552
Nuclear Repulsion	1930.93252967	Eh
Dispersion correction	-0.017014761	Eh

Report data

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