triflumizole_E_CONF163_gas

Title:	triflumizole_E_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432988
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF163_gas
Cl	-4.653013	1.969399	-0.316301
F	-1.111790	-2.948630	-0.409516
F	-0.500280	-2.024033	1.435754
F	-2.566510	-2.522037	1.111730
O	2.442801	1.532494	0.712770
N	2.759262	-1.117211	-0.502506
N	0.576261	-0.682267	-0.944784
N	4.868801	-1.765199	-0.410676
C	1.574653	-0.455166	-0.206721
C	1.593453	0.458038	0.996265
C	2.420652	2.552056	1.692157
C	-0.645515	-0.053406	-0.752642
C	1.232296	3.492397	1.558065
C	-1.696095	-0.693187	-0.085146
C	-0.867192	1.212179	-1.290116
C	-2.927075	-0.066429	0.045777
C	2.924515	-2.062855	-1.495803
C	1.195166	4.220252	0.222744
C	3.982236	-0.987044	0.113180
C	-1.472470	-2.053141	0.507643
C	-2.092624	1.838631	-1.158598
C	-3.119842	1.195571	-0.488377
C	4.221341	-2.444261	-1.413597
H	1.930489	-0.107121	1.878271
H	0.567334	0.778554	1.200778
H	3.348638	3.112530	1.558538
H	2.448778	2.116607	2.700721
H	0.293947	2.953075	1.716812
H	1.295066	4.216508	2.374999
H	-0.064084	1.700676	-1.825269
H	-3.740145	-0.552187	0.565648
H	2.110719	-2.364126	-2.130047
H	2.092362	4.823841	0.076331
H	1.132273	3.521941	-0.610848
H	0.335710	4.887208	0.162640
H	4.159694	-0.291834	0.916531
H	-2.246253	2.823857	-1.576696
H	4.734363	-3.173827	-2.019069

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	1.725988
F2	C20	1.331605
F3	C20	1.344392
F4	C20	1.334806
O5	C10	1.398648
O5	C11	1.413929
N6	C9	1.388917
N6	C19	1.375383
N6	C17	1.381373
N7	C12	1.387487
N7	C9	1.262180
N8	C19	1.290716
N8	C23	1.373383
C9	C10	1.510454
C10	H24	1.100424
C10	H25	1.094293
C11	H26	1.092311
C11	H27	1.098912
C11	C13	1.521319
C12	C14	1.399496
C12	C15	1.392740
C13	C18	1.521261
C13	H29	1.093461
C13	H28	1.093877
C14	C16	1.387544
C14	C20	1.500294
C15	H30	1.081666
C15	C21	1.382542
C16	H31	1.080421
C16	C22	1.383880
C17	C23	1.354247
C17	H32	1.074846
C18	H33	1.091200
C18	H34	1.089252
C18	H35	1.089545
C19	H36	1.077117
C21	H37	1.081239
C21	C22	1.384882
C23	H38	1.077986

Total SCF energy

	Value	Units
Total Energy	-1579.95574962	Eh
Nuclear Repulsion	2164.82033021	Eh
Electronic Energy	-3744.77607983	Eh
One Electron Energy	-6471.22791197	Eh
Two Electron Energy	2726.45183214	Eh
Potential Energy	-3154.90910710	Eh
Kinetic Energy	1574.95335748	Eh
Virial Ratio	2.00317622
Dispersion correction	-0.019846650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.33980	-27.81745	-0.47765
y	27.22150	-25.74394	1.47756
z	3.16149	-2.66023	0.50126
μ [Debye]			4.14757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95574962	Eh
Final Single Point Energy	-1579.97559627
Nuclear Repulsion	2164.82033021	Eh
Dispersion correction	-0.019846650	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License