triflumizole_E_CONF130_gas

Title:	triflumizole_E_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211795
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_CONF130_gas
Cl	-5.325412	0.979051	0.771034
F	-0.101039	-0.331074	-1.984847
F	-0.776818	-2.302001	-1.443090
F	-2.027662	-1.025938	-2.633464
O	2.353906	1.975985	0.553010
N	2.521660	-0.833588	1.025377
N	0.265901	-0.884643	0.834270
N	3.937656	-2.511755	0.780045
C	1.295134	-0.175536	1.017240
C	1.320201	1.331260	1.218950
C	2.248517	1.944145	-0.857015
C	-1.024461	-0.385939	0.809990
C	3.397577	2.729582	-1.451634
C	-1.792460	-0.478444	-0.358464
C	-1.627197	0.114015	1.962936
C	-3.110666	-0.049550	-0.366198
C	3.749982	-0.386582	1.482011
C	3.340916	2.734602	-2.972625
C	2.713978	-2.134006	0.618898
C	-1.174653	-1.040156	-1.605830
C	-2.944929	0.533742	1.959057
C	-3.681496	0.455616	0.790057
C	4.592376	-1.435781	1.324925
H	1.444035	1.542483	2.285938
H	0.337833	1.725860	0.928840
H	1.287023	2.373462	-1.173795
H	2.276677	0.911679	-1.230030
H	3.371301	3.753655	-1.071895
H	4.340475	2.291735	-1.115605
H	-1.056975	0.150167	2.882242
H	-3.703496	-0.107457	-1.267545
H	3.916403	0.605740	1.856856
H	3.397647	1.723984	-3.378980
H	2.417519	3.185628	-3.338907
H	4.170044	3.302091	-3.392876
H	1.907307	-2.718775	0.208228
H	-3.396023	0.916907	2.863875
H	5.641056	-1.479306	1.570842

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	1.725342
F2	C20	1.341305
F3	C20	1.333045
F4	C20	1.335612
O5	C11	1.414316
O5	C10	1.388414
N6	C9	1.391928
N6	C17	1.384595
N6	C19	1.375972
N7	C12	1.383593
N7	C9	1.263183
N8	C23	1.372324
N8	C19	1.290756
C9	C10	1.520444
C10	H25	1.097688
C10	H24	1.094721
C11	C13	1.513546
C11	H26	1.099606
C11	H27	1.098144
C12	C14	1.401308
C12	C15	1.393746
C13	C18	1.522054
C13	H29	1.092558
C13	H28	1.092528
C14	C20	1.501042
C14	C16	1.386246
C15	C21	1.382969
C15	H30	1.082397
C16	C22	1.384906
C16	H31	1.080383
C17	C23	1.354667
C17	H32	1.073735
C18	H34	1.090985
C18	H33	1.090730
C18	H35	1.089086
C19	H36	1.077647
C21	C22	1.383906
C21	H37	1.081202
C23	H38	1.078007

Total SCF energy

	Value	Units
Total Energy	-1579.95643408	Eh
Nuclear Repulsion	2153.42201921	Eh
Electronic Energy	-3733.37845329	Eh
One Electron Energy	-6448.52670425	Eh
Two Electron Energy	2715.14825096	Eh
Potential Energy	-3154.90604123	Eh
Kinetic Energy	1574.94960715	Eh
Virial Ratio	2.00317904
Dispersion correction	-0.019125695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.57179	-34.84280	-0.27101
y	19.10694	-17.47905	1.62789
z	1.51152	-0.84907	0.66246
μ [Debye]			4.52006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95643408	Eh
Final Single Point Energy	-1579.97555977
Nuclear Repulsion	2153.42201921	Eh
Dispersion correction	-0.019125695	Eh

Report data

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