triflumizole_E_CONF18_gas

Title:	triflumizole_E_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211768
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_CONF18_gas
Cl	-4.391783	2.137411	-0.311906
F	-1.984538	-1.816896	1.933102
F	-0.762206	-2.680384	0.391981
F	0.090414	-1.281925	1.784217
O	1.164045	1.391918	0.637616
N	2.871443	-1.365181	-0.970901
N	0.700162	-0.726752	-1.100606
N	3.886692	-3.035169	-1.998434
C	1.827704	-0.516728	-0.589115
C	2.225282	0.540104	0.416342
C	1.222793	2.117131	1.844648
C	-0.475092	-0.033070	-0.862631
C	-0.060157	2.905875	2.002824
C	-1.365954	-0.420805	0.143630
C	-0.850406	0.991301	-1.727788
C	-2.569738	0.250684	0.307306
C	4.188096	-1.352114	-0.548056
C	-0.273169	3.954483	0.920910
C	2.762661	-2.414917	-1.847381
C	-1.010322	-1.552388	1.058957
C	-2.047415	1.659506	-1.565294
C	-2.900487	1.294627	-0.536543
C	4.784514	-2.383610	-1.194812
H	3.109093	1.075864	0.036257
H	2.544899	0.020744	1.333685
H	2.088477	2.796027	1.845739
H	1.349274	1.428767	2.691930
H	-0.902941	2.210480	2.021543
H	-0.031663	3.384496	2.985141
H	-0.181390	1.269240	-2.530666
H	-3.256737	-0.033187	1.091426
H	4.580121	-0.638029	0.154006
H	0.544543	4.677333	0.901541
H	-0.344249	3.499127	-0.065310
H	-1.196600	4.506355	1.094349
H	1.826250	-2.653967	-2.323410
H	-2.314818	2.464625	-2.235787
H	5.813486	-2.697671	-1.125445

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	1.727631
F2	C20	1.335362
F3	C20	1.333714
F4	C20	1.345649
O5	C11	1.409366
O5	C10	1.378685
N6	C9	1.398222
N6	C17	1.382947
N6	C19	1.371859
N7	C12	1.385297
N7	C9	1.255820
N8	C23	1.369825
N8	C19	1.292662
C9	C10	1.511921
C10	H25	1.101548
C10	H24	1.101193
C11	C13	1.514298
C11	H26	1.100141
C11	H27	1.098967
C12	C14	1.398762
C12	C15	1.392370
C13	C18	1.521674
C13	H29	1.093086
C13	H28	1.092799
C14	C20	1.498258
C14	C16	1.388086
C15	C21	1.380483
C15	H30	1.081409
C16	C22	1.382495
C16	H31	1.080460
C17	C23	1.355726
C17	H32	1.075403
C18	H33	1.091577
C18	H35	1.089664
C18	H34	1.088591
C19	H36	1.077318
C21	C22	1.385351
C21	H37	1.081333
C23	H38	1.078067

Total SCF energy

	Value	Units
Total Energy	-1579.95347768	Eh
Nuclear Repulsion	2217.51977176	Eh
Electronic Energy	-3797.47324944	Eh
One Electron Energy	-6577.10850384	Eh
Two Electron Energy	2779.63525440	Eh
Potential Energy	-3154.91138362	Eh
Kinetic Energy	1574.95790594	Eh
Virial Ratio	2.00317188
Dispersion correction	-0.021430902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.30846	-20.54431	0.76416
y	22.51546	-20.78031	1.73515
z	2.11067	-1.36237	0.74830
μ [Debye]			5.18093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95347768	Eh
Final Single Point Energy	-1579.97490858
Nuclear Repulsion	2217.51977176	Eh
Dispersion correction	-0.021430902	Eh

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