triflumizole_E_CONF81_gas

Title:	triflumizole_E_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432932
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_CONF81_gas
Cl	-4.997789	1.498874	-0.560192
F	-0.810714	-2.616061	0.722104
F	0.000296	-0.966347	1.840807
F	-2.007208	-1.634383	2.210354
O	2.650022	1.938683	0.049257
N	2.735664	-0.689792	-1.118769
N	0.476510	-0.647333	-0.968544
N	4.049372	-2.458665	-1.281063
C	1.548232	0.023244	-0.982403
C	1.672437	1.532202	-0.853202
C	2.423204	1.582184	1.401155
C	-0.786377	-0.095216	-0.858952
C	1.254143	2.302966	2.053951
C	-1.619202	-0.470112	0.204706
C	-1.303605	0.751046	-1.838798
C	-2.908569	0.030296	0.295125
C	4.005557	-0.216666	-1.402754
C	1.165793	1.965828	3.536400
C	2.840941	-2.060522	-1.063286
C	-1.108967	-1.426715	1.243647
C	-2.593743	1.242332	-1.755663
C	-3.389965	0.886877	-0.681117
C	4.784461	-1.320462	-1.500009
H	0.683973	1.937355	-0.614460
H	1.950855	1.946847	-1.827313
H	3.347797	1.841205	1.919915
H	2.299392	0.496322	1.507098
H	1.375753	3.380575	1.919600
H	0.310557	2.029519	1.574001
H	-0.689666	1.007028	-2.692770
H	-3.549884	-0.243919	1.120094
H	4.240828	0.827578	-1.489564
H	2.077890	2.245600	4.065526
H	0.338441	2.493256	4.008951
H	1.005315	0.899084	3.693043
H	1.986658	-2.681126	-0.848071
H	-2.976487	1.896961	-2.526349
H	5.840301	-1.363319	-1.713177

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	1.724605
F2	C20	1.332481
F3	C20	1.341269
F4	C20	1.335846
O5	C11	1.416392
O5	C10	1.391162
N6	C19	1.375886
N6	C9	1.391765
N6	C17	1.384602
N7	C12	1.382652
N7	C9	1.264300
N8	C23	1.372516
N8	C19	1.290833
C9	C10	1.519564
C10	H25	1.094687
C10	H24	1.094627
C11	H26	1.091364
C11	C13	1.520649
C11	H27	1.098021
C12	C15	1.394196
C12	C14	1.401967
C13	C18	1.522867
C13	H28	1.092740
C13	H29	1.093380
C14	C16	1.386020
C14	C20	1.501608
C15	C21	1.383015
C15	H30	1.082458
C16	H31	1.080302
C16	C22	1.385107
C17	H32	1.073934
C17	C23	1.354443
C18	H33	1.090948
C18	H34	1.089034
C18	H35	1.090061
C19	H36	1.077621
C21	H37	1.081198
C21	C22	1.383823
C23	H38	1.077996

Total SCF energy

	Value	Units
Total Energy	-1579.95461197	Eh
Nuclear Repulsion	2186.43703719	Eh
Electronic Energy	-3766.39164916	Eh
One Electron Energy	-6514.46703153	Eh
Two Electron Energy	2748.07538238	Eh
Potential Energy	-3154.90319014	Eh
Kinetic Energy	1574.94857817	Eh
Virial Ratio	2.00317854
Dispersion correction	-0.020503202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.40616	-26.74806	-0.34190
y	18.35024	-16.56285	1.78739
z	3.72984	-3.97221	-0.24237
μ [Debye]			4.66640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95461197	Eh
Final Single Point Energy	-1579.97511517
Nuclear Repulsion	2186.43703719	Eh
Dispersion correction	-0.020503202	Eh

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