flutolanil_CONF38_gas

Title:	flutolanil_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422467
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_CONF38_gas
F	-4.323882	-2.052657	1.099745
F	-3.781467	-1.997720	-0.975395
F	-2.249780	-2.002218	0.543340
O	4.460906	0.643859	1.051121
O	-1.293106	-0.503220	-1.884560
N	-0.045955	0.380363	-0.182716
C	5.862742	0.471668	0.890480
C	-2.405041	0.733972	-0.192220
C	1.268011	0.019901	-0.505591
C	3.600513	0.163900	0.134163
C	-3.484575	-0.021287	0.268979
C	2.261646	0.470714	0.355612
C	-1.201328	0.113963	-0.851953
C	6.419887	1.435616	-0.146190
C	6.477635	0.699333	2.257954
C	1.609505	-0.749177	-1.618590
C	3.948231	-0.604833	-0.973557
C	-2.464464	2.120452	-0.117885
C	-4.599894	0.621544	0.787590
C	2.944820	-1.044096	-1.824445
C	-3.457438	-1.525630	0.225301
C	-3.584670	2.757799	0.392168
C	-4.654144	2.005611	0.844215
H	6.074473	-0.560886	0.585957
H	2.010910	1.070570	1.223511
H	-0.152354	0.857298	0.697854
H	7.492756	1.280750	-0.265033
H	5.957675	1.308040	-1.124826
H	6.262224	2.468448	0.167142
H	6.076041	0.002635	2.993012
H	6.288217	1.714802	2.607978
H	7.556972	0.555940	2.212082
H	0.859371	-1.110593	-2.300686
H	4.973277	-0.870646	-1.187476
H	-1.633586	2.709498	-0.485975
H	-5.436433	0.046735	1.158581
H	3.217111	-1.642377	-2.684017
H	-3.619528	3.838138	0.432547
H	-5.532712	2.491016	1.246636

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	1.339080
F2	C21	1.330239
F3	C21	1.336683
O4	C7	1.421478
O4	C10	1.345901
O5	C13	1.206489
N6	C9	1.400246
N6	H26	1.007071
N6	C13	1.361519
C7	C14	1.521279
C7	C15	1.516545
C7	H24	1.097147
C8	C18	1.389742
C8	C13	1.506182
C8	C11	1.395892
C9	C12	1.390041
C9	C16	1.395301
C10	C17	1.392445
C10	C12	1.391308
C11	C21	1.505222
C11	C19	1.387849
C12	H25	1.084410
C14	H27	1.090484
C14	H29	1.090769
C14	H28	1.089791
C15	H32	1.089786
C15	H31	1.090676
C15	H30	1.089484
C16	C20	1.382903
C16	H33	1.076372
C17	H34	1.080341
C17	C20	1.387010
C18	C22	1.386083
C18	H35	1.082970
C19	C23	1.386287
C19	H36	1.080665
C20	H37	1.082103
C22	H38	1.081655
C22	C23	1.383441
C23	H39	1.081408

Total SCF energy

	Value	Units
Total Energy	-1162.33143779	Eh
Nuclear Repulsion	1889.11096203	Eh
Electronic Energy	-3051.44239982	Eh
One Electron Energy	-5343.97391502	Eh
Two Electron Energy	2292.53151519	Eh
Potential Energy	-2320.09539011	Eh
Kinetic Energy	1157.76395232	Eh
Virial Ratio	2.00394509
Dispersion correction	-0.016552448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.66630	-46.91819	0.74810
y	18.93475	-17.38777	1.54699
z	4.27268	-3.24959	1.02310
μ [Debye]			5.08331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.33143779	Eh
Final Single Point Energy	-1162.34799024
Nuclear Repulsion	1889.11096203	Eh
Dispersion correction	-0.016552448	Eh

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