fluometuron_CONF2_gas

Title:	fluometuron_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402803
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_CONF2_gas
F	-2.922619	-1.895257	-0.011909
F	-3.790136	-0.347526	1.204549
F	-4.050172	-0.306080	-0.926889
O	3.203036	1.428596	-0.163380
N	1.689852	-0.261006	0.059364
N	3.954681	-0.687877	0.169593
C	0.485382	0.428520	-0.066537
C	-1.926871	0.243423	-0.090363
C	-0.678583	-0.339719	0.023159
C	0.368697	1.802618	-0.272448
C	-2.044753	1.612368	-0.294216
C	2.970422	0.249992	0.008855
C	-0.891705	2.370068	-0.382337
C	-3.170150	-0.581906	0.041512
C	5.337543	-0.269612	0.141613
C	3.693280	-2.090600	0.380846
H	-0.596995	-1.408538	0.180605
H	1.579009	-1.248493	0.205974
H	1.246614	2.421227	-0.347405
H	-3.014140	2.082650	-0.386166
H	-0.966941	3.437225	-0.542963
H	5.833350	-0.491534	1.089462
H	5.394719	0.799482	-0.030884
H	5.882104	-0.776404	-0.658216
H	3.168056	-2.555764	-0.459313
H	3.131854	-2.284083	1.300351
H	4.641002	-2.613861	0.480714

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	1.337541
F2	C14	1.338645
F3	C14	1.337281
O4	C12	1.213623
N5	C12	1.379685
N5	H18	1.004446
N5	C7	1.393573
N6	C15	1.445004
N6	C12	1.369015
N6	C16	1.442425
C7	C10	1.394331
C7	C9	1.397516
C8	C11	1.389051
C8	C14	1.498099
C8	C9	1.382449
C9	H17	1.083430
C10	H19	1.076584
C10	C13	1.386610
C11	H20	1.081356
C11	C13	1.382532
C13	H21	1.081797
C15	H22	1.092470
C15	H23	1.084429
C15	H24	1.092296
C16	H27	1.087176
C16	H26	1.094589
C16	H25	1.094580

Total SCF energy

	Value	Units
Total Energy	-872.09200033	Eh
Nuclear Repulsion	1113.46098457	Eh
Electronic Energy	-1985.55298490	Eh
One Electron Energy	-3406.14102733	Eh
Two Electron Energy	1420.58804243	Eh
Potential Energy	-1740.87572009	Eh
Kinetic Energy	868.78371976	Eh
Virial Ratio	2.00380794
Dispersion correction	-0.009569041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.65474	-33.32807	1.32667
y	-0.08517	-1.01268	-1.09786
z	0.52173	-0.34449	0.17724
μ [Debye]			4.40013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-872.09200033	Eh
Final Single Point Energy	-872.10156937
Nuclear Repulsion	1113.46098457	Eh
Dispersion correction	-0.009569041	Eh

Report data

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