triflumizole_E_CONF183_gas

Title:	triflumizole_E_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211765
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF183_gas
Cl	-4.646238	1.940099	-0.493538
F	-0.603686	-2.106572	1.451579
F	-2.694362	-2.527370	1.179812
F	-1.285939	-3.076434	-0.345705
O	2.340525	1.619626	0.143622
N	2.724850	-1.258734	-0.572518
N	0.512830	-0.879615	-0.915839
N	4.852197	-1.851791	-0.579540
C	1.562254	-0.550237	-0.297558
C	1.669682	0.544553	0.736970
C	2.395596	2.778855	0.948263
C	-0.683231	-0.194488	-0.760133
C	1.111675	3.594763	0.930026
C	-1.766449	-0.785822	-0.100265
C	-0.852158	1.066504	-1.328172
C	-2.981852	-0.123289	-0.017260
C	2.822724	-2.361221	-1.397785
C	1.239592	4.841930	1.793509
C	3.995976	-1.004711	-0.115182
C	-1.590050	-2.130618	0.541725
C	-2.065401	1.725566	-1.250111
C	-3.127853	1.126415	-0.595044
C	4.132764	-2.705551	-1.379091
H	2.202189	0.169873	1.623461
H	0.658905	0.806950	1.065216
H	3.217110	3.379674	0.551969
H	2.661690	2.519069	1.983656
H	0.881749	3.873163	-0.101218
H	0.268236	2.995029	1.282728
H	-0.019912	1.524384	-1.845914
H	-3.820049	-0.570946	0.496848
H	1.961533	-2.778084	-1.887623
H	2.056651	5.481584	1.456154
H	0.326822	5.435104	1.764385
H	1.430423	4.587968	2.837304
H	4.228190	-0.173972	0.530769
H	-2.182061	2.702639	-1.698285
H	4.606800	-3.525032	-1.894527

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.725653
F2	C20	1.342135
F3	C20	1.335692
F4	C20	1.332135
O5	C11	1.412194
O5	C10	1.399241
N6	C9	1.388957
N6	C17	1.380624
N6	C19	1.374571
N7	C12	1.387157
N7	C9	1.261765
N8	C23	1.373234
N8	C19	1.290848
C9	C10	1.510084
C10	H24	1.099916
C10	H25	1.094654
C11	C13	1.521345
C11	H27	1.100152
C11	H26	1.092208
C12	C14	1.399451
C12	C15	1.393307
C13	C18	1.522298
C13	H29	1.093375
C13	H28	1.092628
C14	C20	1.500581
C14	C16	1.386739
C15	C21	1.382901
C15	H30	1.081825
C16	C22	1.384525
C16	H31	1.080406
C17	C23	1.354665
C17	H32	1.074880
C18	H33	1.091124
C18	H35	1.091064
C18	H34	1.088969
C19	H36	1.077638
C21	C22	1.384521
C21	H37	1.081268
C23	H38	1.077930

Total SCF energy

	Value	Units
Total Energy	-1579.95592947	Eh
Nuclear Repulsion	2142.97177926	Eh
Electronic Energy	-3722.92770873	Eh
One Electron Energy	-6427.56237632	Eh
Two Electron Energy	2704.63466759	Eh
Potential Energy	-3154.91118495	Eh
Kinetic Energy	1574.95525547	Eh
Virial Ratio	2.00317512
Dispersion correction	-0.018981751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.24490	-28.60052	-0.35562
y	29.65599	-28.06168	1.59431
z	4.95531	-4.49680	0.45852
μ [Debye]			4.31247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95592947	Eh
Final Single Point Energy	-1579.97491123
Nuclear Repulsion	2142.97177926	Eh
Dispersion correction	-0.018981751	Eh

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