triflumizole_E_CONF83_gas

Title:	triflumizole_E_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211666
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_CONF83_gas
Cl	-5.219942	1.431316	-0.352720
F	-2.170463	-1.901950	2.106464
F	-0.954667	-2.729250	0.541879
F	-0.182819	-1.152469	1.787994
O	2.468470	1.790258	0.307015
N	2.517225	-0.645986	-1.185497
N	0.258555	-0.637188	-1.026261
N	4.630341	-1.055253	-1.684443
C	1.326609	0.031988	-0.940582
C	1.436907	1.505066	-0.576951
C	2.289733	1.258154	1.606492
C	-1.004243	-0.102353	-0.839296
C	3.417105	1.743439	2.492048
C	-1.818333	-0.568591	0.201667
C	-1.537532	0.822726	-1.735118
C	-3.109467	-0.086763	0.350432
C	2.633658	-2.016823	-1.320865
C	3.456121	3.255605	2.659645
C	3.771471	-0.127964	-1.421531
C	-1.281230	-1.593260	1.158401
C	-2.829220	1.296466	-1.594034
C	-3.610084	0.843947	-0.544890
C	3.936108	-2.238144	-1.616692
H	0.463750	1.827788	-0.185574
H	1.622176	2.085398	-1.486474
H	2.283704	0.161277	1.580648
H	1.319505	1.578621	2.012886
H	3.294972	1.263871	3.466384
H	4.367452	1.381067	2.092046
H	-0.934681	1.156221	-2.570012
H	-3.737031	-0.432927	1.158782
H	1.790999	-2.670193	-1.184778
H	2.520129	3.631441	3.076749
H	4.257761	3.551155	3.335977
H	3.623052	3.760672	1.709551
H	3.987703	0.926017	-1.382940
H	-3.225193	2.012736	-2.300583
H	4.422617	-3.185265	-1.784730

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	1.724406
F2	C20	1.335982
F3	C20	1.333123
F4	C20	1.340593
O5	C11	1.415529
O5	C10	1.388111
N6	C9	1.391833
N6	C17	1.382416
N6	C19	1.377386
N7	C12	1.384075
N7	C9	1.263280
N8	C23	1.373237
N8	C19	1.290986
C9	C10	1.521299
C10	H24	1.097433
C10	H25	1.094688
C11	C13	1.513499
C11	H27	1.099635
C11	H26	1.097198
C12	C14	1.401330
C12	C15	1.393795
C13	C18	1.521925
C13	H29	1.092920
C13	H28	1.092809
C14	C20	1.501255
C14	C16	1.386116
C15	C21	1.383037
C15	H30	1.082449
C16	C22	1.385078
C16	H31	1.080322
C17	C23	1.353836
C17	H32	1.074935
C18	H33	1.091471
C18	H34	1.089680
C18	H35	1.088870
C19	H36	1.076625
C21	C22	1.383917
C21	H37	1.081226
C23	H38	1.077945

Total SCF energy

	Value	Units
Total Energy	-1579.95750933	Eh
Nuclear Repulsion	2150.88209177	Eh
Electronic Energy	-3730.83960110	Eh
One Electron Energy	-6443.44208328	Eh
Two Electron Energy	2712.60248218	Eh
Potential Energy	-3154.90782567	Eh
Kinetic Energy	1574.95031634	Eh
Virial Ratio	2.00317927
Dispersion correction	-0.019189776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.40395	-35.02737	-0.62341
y	19.37977	-18.33703	1.04274
z	3.29576	-3.29005	0.00571
μ [Debye]			3.08803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95750933	Eh
Final Single Point Energy	-1579.97669911
Nuclear Repulsion	2150.88209177	Eh
Dispersion correction	-0.019189776	Eh

Report data

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