triflumizole_E_CONF265_gas

Title:	triflumizole_E_CONF265_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211727
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_CONF265_gas
Cl	-4.843950	1.481912	0.348240
F	-0.543042	-2.281413	-1.615474
F	-1.172615	-3.308173	0.169202
F	-2.604430	-2.834923	-1.359457
O	2.118412	1.734383	0.095794
N	2.726169	-1.206238	0.484504
N	0.480046	-1.011905	0.755962
N	4.079899	-2.816306	1.152424
C	1.530655	-0.540125	0.239791
C	1.607811	0.671350	-0.658627
C	2.187869	2.956263	-0.608587
C	-0.755518	-0.399294	0.616037
C	0.849070	3.664668	-0.753375
C	-1.795089	-1.050555	-0.058216
C	-1.011689	0.834017	1.212078
C	-3.048692	-0.465029	-0.142884
C	4.012687	-0.775855	0.219643
C	1.007394	4.990039	-1.485663
C	2.844920	-2.450059	1.054939
C	-1.529909	-2.375268	-0.712589
C	-2.264816	1.414142	1.135901
C	-3.278970	0.762824	0.455167
C	4.819256	-1.779524	0.642586
H	0.604312	0.875116	-1.047026
H	2.245820	0.445908	-1.525784
H	2.638398	2.803195	-1.600644
H	2.875455	3.588398	-0.042395
H	0.134158	3.036957	-1.292057
H	0.424681	3.832543	0.239376
H	-0.216315	1.333426	1.749124
H	-3.852299	-0.955983	-0.672516
H	4.234173	0.192063	-0.191869
H	0.052468	5.505213	-1.578490
H	1.690381	5.658548	-0.959165
H	1.399778	4.846221	-2.493647
H	1.977646	-3.019876	1.345905
H	-2.449402	2.370505	1.605559
H	5.896257	-1.815879	0.613816

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	1.725597
F2	C20	1.340864
F3	C20	1.332489
F4	C20	1.335783
O5	C11	1.412079
O5	C10	1.399966
N6	C9	1.390268
N6	C17	1.382212
N6	C19	1.373531
N7	C12	1.386178
N7	C9	1.262057
N8	C23	1.371678
N8	C19	1.291826
C9	C10	1.510225
C10	H25	1.099928
C10	H24	1.095164
C11	C13	1.521573
C11	H26	1.100265
C11	H27	1.092219
C12	C14	1.399809
C12	C15	1.393537
C13	C18	1.522472
C13	H28	1.093297
C13	H29	1.092631
C14	C20	1.501129
C14	C16	1.386193
C15	C21	1.382995
C15	H30	1.081872
C16	C22	1.385033
C16	H31	1.080431
C17	C23	1.355281
C17	H32	1.074832
C18	H35	1.091183
C18	H34	1.091135
C18	H33	1.088993
C19	H36	1.077737
C21	C22	1.384241
C21	H37	1.081333
C23	H38	1.077998

Total SCF energy

	Value	Units
Total Energy	-1579.95500151	Eh
Nuclear Repulsion	2138.28905435	Eh
Electronic Energy	-3718.24405587	Eh
One Electron Energy	-6418.20841476	Eh
Two Electron Energy	2699.96435889	Eh
Potential Energy	-3154.90798708	Eh
Kinetic Energy	1574.95298557	Eh
Virial Ratio	2.00317598
Dispersion correction	-0.018914652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.23402	-28.18670	0.04732
y	34.34780	-32.03217	2.31562
z	-3.40152	2.64729	-0.75423
μ [Debye]			6.19136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95500151	Eh
Final Single Point Energy	-1579.97391617
Nuclear Repulsion	2138.28905435	Eh
Dispersion correction	-0.018914652	Eh

Report data

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