triflumizole_E_CONF194_gas

Title:	triflumizole_E_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432979
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF194_gas
Cl	-4.708977	1.952481	0.420504
F	-2.880890	-2.658966	-0.970954
F	-0.831323	-2.280762	-1.496984
F	-1.323566	-3.033559	0.459497
O	2.246414	1.772330	-0.462985
N	2.709138	-1.133655	0.168985
N	0.501633	-0.795315	0.571691
N	4.847926	-1.682972	0.138674
C	1.531810	-0.431201	-0.059569
C	1.607135	0.688413	-1.070138
C	2.293408	2.919129	-1.282825
C	-0.707817	-0.124995	0.483202
C	2.949556	4.050181	-0.519607
C	-1.845233	-0.786067	0.004457
C	-0.839311	1.181340	0.951439
C	-3.071059	-0.139676	-0.020733
C	2.832428	-2.274771	0.935863
C	2.193078	4.452401	0.738509
C	3.972735	-0.830463	-0.278605
C	-1.720151	-2.195241	-0.498049
C	-2.064871	1.822207	0.938305
C	-3.176743	1.159630	0.447729
C	4.148873	-2.592373	0.893330
H	0.590178	0.943290	-1.392287
H	2.144119	0.343150	-1.966054
H	1.276376	3.209847	-1.585738
H	2.853973	2.707322	-2.204615
H	3.975797	3.770169	-0.269354
H	3.022478	4.903477	-1.198678
H	0.031446	1.690534	1.343075
H	-3.950305	-0.638806	-0.401610
H	1.981306	-2.733902	1.405228
H	2.663700	5.310085	1.218367
H	1.162529	4.730500	0.508528
H	2.167968	3.642823	1.466678
H	4.186386	0.038952	-0.878543
H	-2.152106	2.833684	1.310581
H	4.640613	-3.429029	1.362536

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	1.725426
F2	C20	1.336411
F3	C20	1.339851
F4	C20	1.333023
O5	C10	1.397207
O5	C11	1.410494
N6	C17	1.380380
N6	C19	1.374387
N6	C9	1.389885
N7	C12	1.385615
N7	C9	1.261877
N8	C19	1.291066
N8	C23	1.373023
C9	C10	1.510119
C10	H25	1.100102
C10	H24	1.096788
C11	C13	1.514038
C11	H27	1.099451
C11	H26	1.100285
C12	C15	1.393932
C12	C14	1.399974
C13	H28	1.092796
C13	H29	1.092963
C13	C18	1.522135
C14	C16	1.386039
C14	C20	1.501309
C15	H30	1.082070
C15	C21	1.383069
C16	H31	1.080403
C16	C22	1.385215
C17	C23	1.354883
C17	H32	1.074948
C18	H33	1.089665
C18	H35	1.089164
C18	H34	1.091907
C19	H36	1.077708
C21	H37	1.081335
C21	C22	1.384172
C23	H38	1.077941

Total SCF energy

	Value	Units
Total Energy	-1579.95803576	Eh
Nuclear Repulsion	2132.12836171	Eh
Electronic Energy	-3712.08639747	Eh
One Electron Energy	-6405.93572983	Eh
Two Electron Energy	2693.84933236	Eh
Potential Energy	-3154.91162490	Eh
Kinetic Energy	1574.95358913	Eh
Virial Ratio	2.00317752
Dispersion correction	-0.018543283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.89735	-34.09385	-0.19650
y	30.23563	-28.62949	1.60614
z	0.08182	-0.55279	-0.47097
μ [Debye]			4.28359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95803576	Eh
Final Single Point Energy	-1579.97657905
Nuclear Repulsion	2132.12836171	Eh
Dispersion correction	-0.018543283	Eh

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