triflumizole_E_CONF365_gas

Title:	triflumizole_E_CONF365_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432949
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_CONF365_gas
Cl	-5.350696	1.108526	-0.416233
F	-0.085989	-0.864764	1.740760
F	-1.978479	-1.780429	2.189075
F	-0.710612	-2.627109	0.675420
O	2.080958	1.309416	0.899609
N	2.487278	-0.563390	-1.175325
N	0.220317	-0.657897	-1.198059
N	3.925690	-2.084629	-1.879679
C	1.249943	-0.001232	-0.880340
C	1.265383	1.359220	-0.225866
C	2.133388	2.526690	1.606756
C	-1.070790	-0.205874	-0.968406
C	3.097991	2.384943	2.764935
C	-1.799211	-0.608744	0.157262
C	-1.699757	0.596244	-1.917856
C	-3.114649	-0.199548	0.321401
C	3.738579	0.025763	-1.137843
C	4.524009	2.074446	2.332662
C	2.680826	-1.843781	-1.637052
C	-1.143835	-1.476991	1.191313
C	-3.010176	1.005210	-1.754342
C	-3.713852	0.605845	-0.630907
C	4.596073	-0.925969	-1.577647
H	0.235587	1.640577	0.025847
H	1.621393	2.101788	-0.960046
H	1.133351	2.797118	1.973908
H	2.461767	3.341540	0.942068
H	3.073879	3.321991	3.327012
H	2.732762	1.610561	3.443431
H	-1.150781	0.886828	-2.803722
H	-3.680789	-0.503238	1.189971
H	3.909015	1.031242	-0.801055
H	5.192915	2.043498	3.192064
H	4.589961	1.110174	1.830908
H	4.906068	2.836447	1.650335
H	1.857186	-2.527879	-1.757309
H	-3.481681	1.629728	-2.500309
H	5.665005	-0.846390	-1.692191

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	1.725697
F2	C20	1.340057
F3	C20	1.335752
F4	C20	1.332891
O5	C11	1.408745
O5	C10	1.390804
N6	C17	1.383568
N6	C19	1.374792
N6	C9	1.390696
N7	C9	1.261857
N7	C12	1.387091
N8	C23	1.372272
N8	C19	1.290954
C9	C10	1.509770
C10	H25	1.103255
C10	H24	1.096814
C11	C13	1.513912
C11	H27	1.101646
C11	H26	1.099093
C12	C14	1.400011
C12	C15	1.393000
C13	H28	1.092964
C13	H29	1.092436
C13	C18	1.522102
C14	C16	1.387357
C14	C20	1.500877
C15	H30	1.081930
C15	C21	1.382457
C16	H31	1.080350
C16	C22	1.383688
C17	C23	1.354444
C17	H32	1.073994
C18	H35	1.091872
C18	H33	1.089479
C18	H34	1.089003
C19	H36	1.077420
C21	C22	1.384470
C21	H37	1.081114
C23	H38	1.077993

Total SCF energy

	Value	Units
Total Energy	-1579.95528603	Eh
Nuclear Repulsion	2150.00807868	Eh
Electronic Energy	-3729.96336471	Eh
One Electron Energy	-6441.88581127	Eh
Two Electron Energy	2711.92244656	Eh
Potential Energy	-3154.90952017	Eh
Kinetic Energy	1574.95423414	Eh
Virial Ratio	2.00317536
Dispersion correction	-0.018682710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.91639	-37.07290	-0.15651
y	22.65636	-20.44596	2.21040
z	2.72197	-2.64762	0.07435
μ [Debye]			5.63563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95528603	Eh
Final Single Point Energy	-1579.97396874
Nuclear Repulsion	2150.00807868	Eh
Dispersion correction	-0.018682710	Eh

Report data

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