triflumizole_E_CONF155_gas

Title:	triflumizole_E_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211785
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_CONF155_gas
Cl	-5.120884	1.595623	-0.070080
F	-2.517827	-2.594894	1.418578
F	-1.139426	-2.970969	-0.184781
F	-0.490580	-1.893697	1.562124
O	2.153761	1.751099	0.510229
N	2.516886	-0.842010	-0.719001
N	0.275631	-0.598718	-0.975384
N	4.664465	-1.357588	-0.770405
C	1.308575	-0.277745	-0.326502
C	1.360105	0.657260	0.857567
C	2.298546	2.687554	1.554120
C	-0.977480	-0.068529	-0.704951
C	3.269471	3.767075	1.124148
C	-1.911319	-0.763234	0.072571
C	-1.355231	1.141883	-1.281551
C	-3.184280	-0.245649	0.265419
C	2.687630	-1.716052	-1.774848
C	4.668884	3.244042	0.832322
C	3.760427	-0.669867	-0.157314
C	-1.518769	-2.062423	0.711599
C	-2.623418	1.657857	-1.089858
C	-3.535261	0.960339	-0.315188
C	4.008575	-2.014247	-1.782762
H	1.761077	0.115950	1.728680
H	0.339585	0.961023	1.118785
H	2.671434	2.190529	2.463345
H	1.323875	3.127655	1.808257
H	2.868740	4.285207	0.249328
H	3.308675	4.508295	1.926611
H	-0.641573	1.673625	-1.896533
H	-3.908332	-0.774157	0.868610
H	1.861946	-2.030624	-2.386775
H	5.345831	4.060646	0.582858
H	5.087392	2.728090	1.698950
H	4.673799	2.547234	-0.004846
H	3.937900	-0.022882	0.685359
H	-2.900514	2.599908	-1.542656
H	4.533117	-2.668632	-2.459984

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	1.725649
F2	C20	1.334714
F3	C20	1.331486
F4	C20	1.345003
O5	C11	1.409829
O5	C10	1.395356
N6	C9	1.390132
N6	C17	1.381273
N6	C19	1.375325
N7	C12	1.387271
N7	C9	1.261366
N8	C23	1.373412
N8	C19	1.290785
C9	C10	1.509606
C10	H24	1.101196
C10	H25	1.096343
C11	C13	1.514245
C11	H26	1.101258
C11	H27	1.099208
C12	C14	1.399718
C12	C15	1.392932
C13	C18	1.522197
C13	H29	1.093111
C13	H28	1.092866
C14	C20	1.500115
C14	C16	1.387629
C15	C21	1.382488
C15	H30	1.081786
C16	C22	1.383727
C16	H31	1.080468
C17	C23	1.354208
C17	H32	1.074786
C18	H34	1.091970
C18	H33	1.089647
C18	H35	1.089227
C19	H36	1.077118
C21	C22	1.384956
C21	H37	1.081327
C23	H38	1.077958

Total SCF energy

	Value	Units
Total Energy	-1579.95791856	Eh
Nuclear Repulsion	2132.66405817	Eh
Electronic Energy	-3712.62197673	Eh
One Electron Energy	-6407.04253856	Eh
Two Electron Energy	2694.42056183	Eh
Potential Energy	-3154.90610109	Eh
Kinetic Energy	1574.94818252	Eh
Virial Ratio	2.00318089
Dispersion correction	-0.018500097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.94369	-39.29060	-0.34691
y	26.56052	-25.13677	1.42374
z	1.89552	-1.46417	0.43135
μ [Debye]			3.88277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95791856	Eh
Final Single Point Energy	-1579.97641866
Nuclear Repulsion	2132.66405817	Eh
Dispersion correction	-0.018500097	Eh

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