triflumizole_E_CONF305_gas

Title:	triflumizole_E_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211715
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_CONF305_gas
Cl	-5.202289	1.361372	-0.442186
F	0.000614	-0.804319	1.689222
F	-1.926349	-1.623279	2.177193
F	-0.719653	-2.553827	0.663081
O	2.221169	1.297476	0.779821
N	2.549031	-0.636743	-1.274294
N	0.281756	-0.650849	-1.246918
N	4.704756	-0.935921	-1.653459
C	1.340294	-0.022122	-0.970072
C	1.418230	1.355520	-0.355167
C	2.311877	2.527243	1.463323
C	-0.987174	-0.140886	-1.015423
C	3.117210	2.330706	2.730425
C	-1.720469	-0.495783	0.123292
C	-1.592226	0.671549	-1.971824
C	-3.015807	-0.029082	0.293703
C	2.689835	-1.922306	-1.760689
C	2.469896	1.367605	3.715329
C	3.815061	-0.099719	-1.235688
C	-1.091656	-1.375926	1.163910
C	-2.882864	1.137587	-1.802261
C	-3.590753	0.786234	-0.665496
C	4.016707	-2.078808	-1.980025
H	0.401934	1.692636	-0.118337
H	1.814297	2.060197	-1.105378
H	1.306715	2.900172	1.710672
H	2.786139	3.285646	0.822888
H	4.121032	1.986854	2.468583
H	3.242083	3.312342	3.194658
H	-1.040904	0.925401	-2.867594
H	-3.584962	-0.294377	1.172841
H	1.844196	-2.572756	-1.890615
H	1.480402	1.716022	4.016118
H	2.354754	0.373331	3.287561
H	3.072584	1.273068	4.618077
H	4.017195	0.897831	-0.884802
H	-3.335441	1.769789	-2.553628
H	4.525299	-2.952589	-2.353896

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	1.725601
F2	C20	1.340053
F3	C20	1.335904
F4	C20	1.332917
O5	C11	1.409869
O5	C10	1.391502
N6	C9	1.389732
N6	C17	1.381694
N6	C19	1.375761
N7	C12	1.387024
N7	C9	1.261921
N8	C23	1.373407
N8	C19	1.290474
C9	C10	1.510655
C10	H25	1.102840
C10	H24	1.096628
C11	C13	1.514178
C11	H26	1.100276
C11	H27	1.100117
C12	C14	1.400123
C12	C15	1.393141
C13	C18	1.522043
C13	H29	1.093030
C13	H28	1.092911
C14	C20	1.500981
C14	C16	1.387354
C15	C21	1.382639
C15	H30	1.082035
C16	C22	1.383967
C16	H31	1.080371
C17	C23	1.353954
C17	H32	1.074742
C18	H33	1.091314
C18	H35	1.089552
C18	H34	1.088496
C19	H36	1.076608
C21	C22	1.384482
C21	H37	1.081230
C23	H38	1.077933

Total SCF energy

	Value	Units
Total Energy	-1579.95636283	Eh
Nuclear Repulsion	2158.13045578	Eh
Electronic Energy	-3738.08681861	Eh
One Electron Energy	-6458.17608566	Eh
Two Electron Energy	2720.08926705	Eh
Potential Energy	-3154.90785112	Eh
Kinetic Energy	1574.95148829	Eh
Virial Ratio	2.00317780
Dispersion correction	-0.018507244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.94001	-31.46223	-0.52222
y	17.92746	-16.44237	1.48510
z	5.11936	-5.28966	-0.17030
μ [Debye]			4.02474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95636283	Eh
Final Single Point Energy	-1579.97487007
Nuclear Repulsion	2158.13045578	Eh
Dispersion correction	-0.018507244	Eh

Report data

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