triflumizole_E_CONF182_gas

Title:	triflumizole_E_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211766
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_CONF182_gas
Cl	-4.932884	1.702330	0.465934
F	-0.413022	-1.551396	-1.839098
F	-1.173968	-2.964140	-0.403919
F	-2.475075	-2.156505	-1.909797
O	2.180737	1.760044	0.334758
N	2.576939	-1.167383	0.671071
N	0.334668	-0.904234	0.917271
N	3.866025	-2.828735	1.342964
C	1.407289	-0.456047	0.427822
C	1.541420	0.778508	-0.430779
C	2.180793	3.043527	-0.249956
C	-0.883528	-0.259845	0.759770
C	3.126471	3.198067	-1.431494
C	-1.829879	-0.716839	-0.164590
C	-1.215536	0.813311	1.583078
C	-3.072874	-0.107659	-0.252995
C	3.877317	-0.805731	0.370444
C	3.132496	4.632216	-1.943258
C	2.648355	-2.405579	1.261765
C	-1.477107	-1.854870	-1.075959
C	-2.456026	1.418447	1.497977
C	-3.382104	0.954573	0.578857
C	4.642960	-1.839781	0.794995
H	0.542439	1.103071	-0.745720
H	2.095480	0.518568	-1.343070
H	2.477736	3.728997	0.546695
H	1.160772	3.324488	-0.551732
H	4.134811	2.906604	-1.125987
H	2.838877	2.528410	-2.246893
H	-0.491827	1.161495	2.307708
H	-3.805936	-0.451800	-0.968162
H	4.136155	0.140674	-0.067855
H	2.140643	4.941807	-2.276123
H	3.453052	5.330892	-1.169111
H	3.810322	4.746338	-2.787859
H	1.762427	-2.927364	1.584518
H	-2.700138	2.248763	2.146201
H	5.715961	-1.929329	0.742433

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	1.725344
F2	C20	1.344156
F3	C20	1.331920
F4	C20	1.334994
O5	C11	1.410397
O5	C10	1.399352
N6	C9	1.390414
N6	C17	1.382806
N6	C19	1.373735
N7	C12	1.387100
N7	C9	1.261328
N8	C23	1.371834
N8	C19	1.291656
C9	C10	1.509739
C10	H25	1.098556
C10	H24	1.096582
C11	C13	1.521257
C11	H27	1.100205
C11	H26	1.092107
C12	C14	1.399595
C12	C15	1.392742
C13	C18	1.522735
C13	H29	1.093630
C13	H28	1.093176
C14	C20	1.500052
C14	C16	1.387066
C15	C21	1.382840
C15	H30	1.081700
C16	C22	1.384174
C16	H31	1.080406
C17	C23	1.354885
C17	H32	1.074609
C18	H33	1.091063
C18	H34	1.090966
C18	H35	1.088955
C19	H36	1.077635
C21	C22	1.384768
C21	H37	1.081300
C23	H38	1.078013

Total SCF energy

	Value	Units
Total Energy	-1579.95525859	Eh
Nuclear Repulsion	2128.49690262	Eh
Electronic Energy	-3708.45216121	Eh
One Electron Energy	-6398.61889076	Eh
Two Electron Energy	2690.16672955	Eh
Potential Energy	-3154.90634043	Eh
Kinetic Energy	1574.95108184	Eh
Virial Ratio	2.00317735
Dispersion correction	-0.018307069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.91692	-35.75630	0.16062
y	29.64804	-27.44416	2.20388
z	-2.30764	1.70830	-0.59934
μ [Debye]			5.81960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95525859	Eh
Final Single Point Energy	-1579.97356566
Nuclear Repulsion	2128.49690262	Eh
Dispersion correction	-0.018307069	Eh

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