triflumizole_E_CONF84_gas

Title:	triflumizole_E_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211665
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_CONF84_gas
Cl	-4.365291	2.134832	0.676641
F	-0.898697	-2.746266	-0.049898
F	-2.347108	-2.064093	-1.483681
F	-0.269307	-1.601030	-1.754917
O	1.022746	1.123995	-1.384179
N	2.930100	-1.385454	0.494289
N	0.831920	-0.639630	0.890056
N	4.916222	-2.354940	0.440601
C	1.842669	-0.577096	0.146819
C	2.049882	0.241057	-1.118459
C	1.199794	2.418302	-0.850061
C	-0.373466	0.026270	0.759783
C	0.014646	3.276360	-1.233759
C	-1.419302	-0.459317	-0.035493
C	-0.620098	1.127484	1.578564
C	-2.641977	0.195844	-0.055688
C	2.974693	-2.255283	1.564579
C	0.108918	4.662256	-0.613338
C	4.141957	-1.501976	-0.143043
C	-1.235258	-1.717023	-0.831572
C	-1.837128	1.781370	1.556390
C	-2.843507	1.319967	0.725026
C	4.199598	-2.832287	1.508476
H	2.130519	-0.460192	-1.955226
H	3.018466	0.755663	-1.045158
H	2.129900	2.861662	-1.235646
H	1.295987	2.384624	0.244215
H	-0.039305	3.351910	-2.322235
H	-0.903684	2.784888	-0.906638
H	0.160913	1.465438	2.246675
H	-3.448491	-0.166501	-0.676490
H	2.140985	-2.369160	2.233141
H	0.119138	4.609886	0.476852
H	1.013202	5.186747	-0.926676
H	-0.741494	5.278615	-0.901260
H	4.398866	-0.943929	-1.029502
H	-2.002984	2.642251	2.189509
H	4.612814	-3.570228	2.176803

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	1.726897
F2	C20	1.335526
F3	C20	1.334884
F4	C20	1.341299
O5	C11	1.411332
O5	C10	1.380288
N6	C9	1.398815
N6	C17	1.379896
N6	C19	1.374179
N7	C12	1.383239
N7	C9	1.256155
N8	C23	1.371775
N8	C19	1.291385
C9	C10	1.520934
C10	H25	1.099249
C10	H24	1.094729
C11	C13	1.512635
C11	H26	1.100155
C11	H27	1.099012
C12	C14	1.400725
C12	C15	1.394239
C13	C18	1.521354
C13	H28	1.092428
C13	H29	1.091734
C14	C20	1.499813
C14	C16	1.387292
C15	C21	1.381745
C15	H30	1.081926
C16	C22	1.383395
C16	H31	1.080349
C17	C23	1.355165
C17	H32	1.074715
C18	H33	1.091495
C18	H34	1.091330
C18	H35	1.089035
C19	H36	1.078531
C21	C22	1.384506
C21	H37	1.081418
C23	H38	1.077945

Total SCF energy

	Value	Units
Total Energy	-1579.95332047	Eh
Nuclear Repulsion	2205.77366077	Eh
Electronic Energy	-3785.72698124	Eh
One Electron Energy	-6553.35497820	Eh
Two Electron Energy	2767.62799696	Eh
Potential Energy	-3154.90195678	Eh
Kinetic Energy	1574.94863631	Eh
Virial Ratio	2.00317768
Dispersion correction	-0.021080140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.28703	-22.08583	0.20120
y	25.31897	-23.86019	1.45877
z	0.81349	-0.69656	0.11693
μ [Debye]			3.75479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95332047	Eh
Final Single Point Energy	-1579.97440061
Nuclear Repulsion	2205.77366077	Eh
Dispersion correction	-0.021080140	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License