triflumizole_E_CONF328_gas

Title:	triflumizole_E_CONF328_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211707
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF328_gas
Cl	-5.213578	1.290281	0.620535
F	-0.176081	-0.779908	-2.043399
F	-1.030808	-2.598060	-1.268423
F	-2.174199	-1.350477	-2.591047
O	2.353089	1.484943	-0.235160
N	2.478431	-1.078307	0.916046
N	0.218653	-0.989233	0.791276
N	4.596219	-1.601119	1.264202
C	1.302425	-0.343271	0.825985
C	1.450222	1.159463	0.774155
C	2.573069	2.870845	-0.356819
C	-1.031828	-0.399685	0.733968
C	3.586199	3.121834	-1.453923
C	-1.839628	-0.570853	-0.397561
C	-1.555796	0.285296	1.828553
C	-3.120908	-0.043270	-0.429090
C	2.566929	-2.453691	0.817246
C	3.860645	4.608695	-1.628276
C	3.750287	-0.629811	1.186962
C	-1.302886	-1.329192	-1.577491
C	-2.837406	0.805227	1.801599
C	-3.614554	0.642626	0.668291
C	3.872380	-2.744343	1.027699
H	1.787559	1.523937	1.758945
H	0.463968	1.605317	0.597192
H	2.938953	3.286245	0.595369
H	1.630892	3.390722	-0.585892
H	4.513086	2.594992	-1.215556
H	3.215583	2.695981	-2.388822
H	-0.954748	0.386969	2.723114
H	-3.744206	-0.163686	-1.303284
H	1.706036	-3.059864	0.601131
H	4.593439	4.781356	-2.415190
H	2.955946	5.154941	-1.899406
H	4.253901	5.054861	-0.713423
H	3.989925	0.412137	1.314463
H	-3.228903	1.331640	2.661027
H	4.342178	-3.714452	1.021017

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	1.725867
F2	C20	1.337338
F3	C20	1.334007
F4	C20	1.336763
O5	C11	1.408516
O5	C10	1.392775
N6	C9	1.389741
N6	C17	1.381765
N6	C19	1.375559
N7	C12	1.383674
N7	C9	1.262154
N8	C23	1.373622
N8	C19	1.290351
C9	C10	1.510874
C10	H24	1.102927
C10	H25	1.096722
C11	C13	1.514287
C11	H26	1.101404
C11	H27	1.100202
C12	C14	1.400784
C12	C15	1.393506
C13	C18	1.521997
C13	H28	1.092475
C13	H29	1.092128
C14	C20	1.501801
C14	C16	1.386007
C15	C21	1.383322
C15	H30	1.082514
C16	C22	1.385058
C16	H31	1.080378
C17	C23	1.353873
C17	H32	1.074843
C18	H35	1.091178
C18	H34	1.091044
C18	H33	1.089051
C19	H36	1.076726
C21	C22	1.383758
C21	H37	1.081202
C23	H38	1.077899

Total SCF energy

	Value	Units
Total Energy	-1579.95599476	Eh
Nuclear Repulsion	2116.32945894	Eh
Electronic Energy	-3696.28545370	Eh
One Electron Energy	-6374.50910205	Eh
Two Electron Energy	2678.22364834	Eh
Potential Energy	-3154.90514338	Eh
Kinetic Energy	1574.94914862	Eh
Virial Ratio	2.00317905
Dispersion correction	-0.017386789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.57957	-36.95015	-0.37058
y	25.97704	-24.37051	1.60653
z	5.51599	-4.88991	0.62608
μ [Debye]			4.48269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95599476	Eh
Nuclear Repulsion	2116.32945894	Eh
Dispersion correction	-0.017386789	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License