triflumizole_E_CONF364_gas

Title:	triflumizole_E_CONF364_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211700
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_CONF364_gas
Cl	-5.349449	1.110813	-0.395632
F	-0.084063	-0.870769	1.749108
F	-1.974879	-1.792905	2.192289
F	-0.705181	-2.628767	0.674226
O	2.092799	1.335165	0.892229
N	2.488659	-0.549815	-1.165571
N	0.221994	-0.649707	-1.187366
N	3.930949	-2.076315	-1.850337
C	1.250147	0.010632	-0.872422
C	1.262099	1.373319	-0.222466
C	2.157081	2.560248	1.584774
C	-1.069671	-0.199857	-0.956457
C	3.147572	2.433900	2.722782
C	-1.797683	-0.609474	0.167045
C	-1.699041	0.607331	-1.901406
C	-3.113118	-0.201451	0.334002
C	3.736953	0.046372	-1.146293
C	4.564664	2.122754	2.262132
C	2.686237	-1.837445	-1.604983
C	-1.140788	-1.482289	1.196336
C	-3.009539	1.014921	-1.735297
C	-3.712703	0.609101	-0.613836
C	4.596942	-0.908680	-1.573761
H	0.233191	1.646716	0.041518
H	1.601916	2.116327	-0.963967
H	1.164560	2.832570	1.970624
H	2.468717	3.368598	0.904097
H	3.133167	3.376983	3.275093
H	2.800095	1.665917	3.417731
H	-1.150344	0.903070	-2.785771
H	-3.678793	-0.509935	1.201236
H	3.903979	1.059204	-0.830572
H	4.926973	2.875825	1.559364
H	5.253670	2.108269	3.105996
H	4.623496	1.151083	1.773928
H	1.865590	-2.528119	-1.707087
H	-3.481515	1.643559	-2.477590
H	5.664703	-0.825469	-1.696578

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	1.725765
F2	C20	1.340217
F3	C20	1.335707
F4	C20	1.332953
O5	C11	1.408751
O5	C10	1.390706
N6	C9	1.390665
N6	C17	1.383491
N6	C19	1.374813
N7	C12	1.387113
N7	C9	1.261878
N8	C23	1.372375
N8	C19	1.290955
C9	C10	1.509802
C10	H25	1.103340
C10	H24	1.096852
C11	C13	1.513968
C11	H27	1.101757
C11	H26	1.099153
C12	C14	1.400016
C12	C15	1.393050
C13	C18	1.522222
C13	H28	1.093005
C13	H29	1.092471
C14	C20	1.500919
C14	C16	1.387345
C15	C21	1.382435
C15	H30	1.081957
C16	C22	1.383797
C16	H31	1.080391
C17	C23	1.354413
C17	H32	1.073967
C18	H33	1.091910
C18	H34	1.089516
C18	H35	1.089013
C19	H36	1.077459
C21	C22	1.384487
C21	H37	1.081178
C23	H38	1.078017

Total SCF energy

	Value	Units
Total Energy	-1579.95526186	Eh
Nuclear Repulsion	2149.29468451	Eh
Electronic Energy	-3729.24994637	Eh
One Electron Energy	-6440.45577469	Eh
Two Electron Energy	2711.20582832	Eh
Potential Energy	-3154.90713566	Eh
Kinetic Energy	1574.95187381	Eh
Virial Ratio	2.00317685
Dispersion correction	-0.018693753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.08503	-37.24398	-0.15896
y	22.95304	-20.73095	2.22210
z	2.39467	-2.33402	0.06065
μ [Debye]			5.66465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95526186	Eh
Final Single Point Energy	-1579.97395561
Nuclear Repulsion	2149.29468451	Eh
Dispersion correction	-0.018693753	Eh

Report data

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