fluometuron_CONF3_gas

Title:	fluometuron_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402802
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H11F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
fluometuron_CONF3_gas
F	-4.116738	-0.059445	-0.182069
F	-2.701661	-1.291044	-1.236131
F	-2.910219	-1.478714	0.894510
O	1.837449	-1.575225	-0.308024
N	1.878295	0.661812	0.124660
N	3.841318	-0.520148	-0.147834
C	0.518271	0.954347	0.200220
C	-1.828017	0.441547	0.090566
C	-0.503613	0.030295	-0.003782
C	0.178136	2.277624	0.497191
C	-2.163357	1.752597	0.385675
C	2.473204	-0.558069	-0.125259
C	-1.141846	2.668146	0.587540
C	-2.893719	-0.595167	-0.110710
C	4.575957	-1.742362	-0.384006
C	4.609402	0.684312	0.052023
H	-0.261776	-0.994529	-0.234874
H	2.472665	1.454532	0.288403
H	0.959856	3.012048	0.658824
H	-3.193914	2.067412	0.457353
H	-1.377966	3.698216	0.817701
H	3.884505	-2.568084	-0.510903
H	5.234030	-1.970999	0.457239
H	5.185867	-1.663356	-1.286695
H	4.476505	1.113580	1.050436
H	4.392170	1.453199	-0.695738
H	5.665993	0.447703	-0.045242

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	C14	1.337111
F2	C14	1.337050
F3	C14	1.338430
O4	C12	1.213340
N5	H18	1.004237
N5	C12	1.380031
N5	C7	1.393180
N6	C16	1.442435
N6	C12	1.368826
N6	C15	1.445434
C7	C10	1.398194
C7	C9	1.392744
C8	C11	1.385061
C8	C14	1.500336
C8	C9	1.389991
C9	H17	1.078032
C10	H19	1.084707
C10	C13	1.379501
C11	H20	1.079951
C11	C13	1.386530
C13	H21	1.081559
C15	H24	1.092282
C15	H22	1.084447
C15	H23	1.092258
C16	H27	1.087120
C16	H26	1.094314
C16	H25	1.094880

Total SCF energy

	Value	Units
Total Energy	-872.09132257	Eh
Nuclear Repulsion	1124.77891218	Eh
Electronic Energy	-1996.87023475	Eh
One Electron Energy	-3429.07093123	Eh
Two Electron Energy	1432.20069647	Eh
Potential Energy	-1740.87311510	Eh
Kinetic Energy	868.78179253	Eh
Virial Ratio	2.00380939
Dispersion correction	-0.009630405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.87023	-32.61085	2.25938
y	8.26948	-6.58326	1.68622
z	1.37631	-1.07526	0.30104
μ [Debye]			7.20668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-872.09132257	Eh
Final Single Point Energy	-872.10095298
Nuclear Repulsion	1124.77891218	Eh
Dispersion correction	-0.009630405	Eh

Report data

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