triflumizole_E_CONF143_gas

Title:	triflumizole_E_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211792
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_CONF143_gas
Cl	-4.412669	2.036980	0.826549
F	-0.827017	-2.708272	-0.184334
F	-2.257824	-1.946061	-1.594993
F	-0.185361	-1.420934	-1.779907
O	1.033942	1.292171	-1.160428
N	2.955162	-1.322496	0.546470
N	0.832745	-0.650188	0.959703
N	4.146733	-2.859233	1.594004
C	1.856389	-0.511966	0.244228
C	2.072310	0.409026	-0.944601
C	1.189413	2.557125	-0.551868
C	-0.381996	0.002889	0.850851
C	0.018915	3.434876	-0.936554
C	-1.398456	-0.439835	-0.005455
C	-0.669493	1.034880	1.742630
C	-2.633059	0.192489	-0.007827
C	4.177251	-1.389115	-0.098421
C	-0.079372	3.698244	-2.432205
C	3.009658	-2.245783	1.560507
C	-1.168957	-1.628096	-0.891073
C	-1.898621	1.665939	1.738778
C	-2.875549	1.250094	0.850277
C	4.884365	-2.336746	0.564543
H	2.185961	-0.221414	-1.832875
H	3.029357	0.932024	-0.806039
H	2.131891	3.017581	-0.883851
H	1.244368	2.463433	0.540835
H	-0.904448	2.980126	-0.570804
H	0.128850	4.379718	-0.397861
H	0.088702	1.336347	2.452991
H	-3.417146	-0.136914	-0.673959
H	4.433815	-0.787188	-0.951694
H	-0.906755	4.372087	-2.652621
H	0.831856	4.161637	-2.814908
H	-0.245487	2.778245	-2.990187
H	2.174463	-2.403272	2.222377
H	-2.096589	2.473951	2.429552
H	5.886190	-2.676498	0.357353

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	1.726989
F2	C20	1.335359
F3	C20	1.335004
F4	C20	1.341791
O5	C11	1.412312
O5	C10	1.380121
N6	C9	1.398432
N6	C17	1.383410
N6	C19	1.372479
N7	C12	1.383457
N7	C9	1.256526
N8	C23	1.369994
N8	C19	1.292433
C9	C10	1.519264
C10	H25	1.099393
C10	H24	1.095172
C11	C13	1.512777
C11	H26	1.100226
C11	H27	1.098088
C12	C14	1.400877
C12	C15	1.393890
C13	C18	1.521839
C13	H29	1.093162
C13	H28	1.092323
C14	C20	1.499651
C14	C16	1.387113
C15	C21	1.381668
C15	H30	1.081829
C16	C22	1.383355
C16	H31	1.080292
C17	C23	1.355557
C17	H32	1.075275
C18	H34	1.091573
C18	H33	1.089592
C18	H35	1.088731
C19	H36	1.077230
C21	C22	1.384467
C21	H37	1.081316
C23	H38	1.077967

Total SCF energy

	Value	Units
Total Energy	-1579.95282949	Eh
Nuclear Repulsion	2208.90398517	Eh
Electronic Energy	-3788.85681466	Eh
One Electron Energy	-6559.72068029	Eh
Two Electron Energy	2770.86386562	Eh
Potential Energy	-3154.90399999	Eh
Kinetic Energy	1574.95117050	Eh
Virial Ratio	2.00317575
Dispersion correction	-0.020914927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.76008	-22.09108	0.66900
y	24.12587	-22.35761	1.76826
z	-3.98130	3.55954	-0.42176
μ [Debye]			4.92362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95282949	Eh
Final Single Point Energy	-1579.97374442
Nuclear Repulsion	2208.90398517	Eh
Dispersion correction	-0.020914927	Eh

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