fluometuron_CONF5_gas

Title:	fluometuron_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402801
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_CONF5_gas
F	-3.667851	-0.769596	0.129168
F	-2.437330	-0.904389	-1.631390
F	-1.909314	-2.011446	0.132194
O	3.621807	0.670926	-1.366919
N	1.968262	1.395648	-0.005348
N	2.586484	-0.862798	-0.052616
C	0.603315	1.340295	0.283809
C	-1.571269	0.308664	0.182334
C	-0.223254	0.310786	-0.152618
C	0.043914	2.380198	1.029305
C	-2.124776	1.341544	0.920765
C	2.783347	0.397534	-0.535827
C	-1.303993	2.383135	1.329575
C	-2.405158	-0.841909	-0.295674
C	3.300651	-1.943065	-0.695648
C	2.104329	-1.152264	1.280531
H	0.186777	-0.486766	-0.757543
H	2.318103	2.312136	-0.237757
H	0.676838	3.186024	1.380628
H	-3.173349	1.347033	1.179627
H	-1.719838	3.199269	1.904715
H	3.397908	-1.759311	-1.761147
H	2.742714	-2.868497	-0.554922
H	4.303137	-2.079241	-0.280827
H	2.859339	-1.724344	1.825708
H	1.182549	-1.738193	1.262310
H	1.917150	-0.243917	1.845146

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	1.334209
F2	C14	1.337563
F3	C14	1.340429
O4	C12	1.211805
N5	C12	1.393558
N5	H18	1.008143
N5	C7	1.396337
N6	C16	1.446909
N6	C12	1.364069
N6	C15	1.445857
C7	C9	1.390530
C7	C10	1.396457
C8	C9	1.389007
C8	C14	1.499227
C8	C11	1.385096
C9	H17	1.081734
C10	H19	1.083225
C10	C13	1.380950
C11	H20	1.080067
C11	C13	1.387704
C13	H21	1.081567
C15	H24	1.093434
C15	H22	1.085593
C15	H23	1.089735
C16	H27	1.085781
C16	H25	1.092947
C16	H26	1.092393

Total SCF energy

	Value	Units
Total Energy	-872.08764304	Eh
Nuclear Repulsion	1158.61584729	Eh
Electronic Energy	-2030.70349033	Eh
One Electron Energy	-3496.13584618	Eh
Two Electron Energy	1465.43235585	Eh
Potential Energy	-1740.87608349	Eh
Kinetic Energy	868.78844046	Eh
Virial Ratio	2.00379748
Dispersion correction	-0.011418500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.32678	-21.37559	-0.04881
y	2.57028	-2.27794	0.29235
z	6.78255	-5.55435	1.22820
μ [Debye]			3.21146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-872.08764304	Eh
Final Single Point Energy	-872.09906154
Nuclear Repulsion	1158.61584729	Eh
Dispersion correction	-0.011418500	Eh

Report data

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