triflumizole_E_CONF1_gas

Title:	triflumizole_E_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432998
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_CONF1_gas
Cl	-5.076730	1.617799	0.037174
F	-0.551057	-2.157353	1.332415
F	-2.545347	-2.790623	0.842784
F	-1.016218	-2.808217	-0.665499
O	2.219994	1.424731	1.686110
N	2.634072	-0.674232	-0.329317
N	0.435887	-0.322174	-0.760102
N	4.753793	-1.291997	-0.252409
C	1.386868	-0.200263	0.061805
C	1.302557	0.401948	1.452889
C	1.900923	2.681719	1.120309
C	-0.849961	0.135604	-0.512875
C	2.438992	2.897218	-0.286740
C	-1.840672	-0.709903	0.001462
C	-1.204298	1.435437	-0.868867
C	-3.138557	-0.247944	0.168360
C	2.948044	-1.165630	-1.581428
C	3.954895	2.815546	-0.386537
C	3.779575	-0.783583	0.425614
C	-1.491111	-2.121411	0.371693
C	-2.496124	1.897485	-0.699522
C	-3.461012	1.052386	-0.177632
C	4.249551	-1.532695	-1.506417
H	1.503662	-0.386993	2.183036
H	0.272487	0.734663	1.623760
H	2.340222	3.427088	1.787921
H	0.813881	2.838683	1.137179
H	1.979690	2.199880	-0.992699
H	2.105711	3.891719	-0.599121
H	-0.451381	2.085260	-1.295226
H	-3.905514	-0.894597	0.569498
H	2.219651	-1.208892	-2.370460
H	4.330581	1.828739	-0.121502
H	4.289068	3.028033	-1.401448
H	4.432475	3.539529	0.275718
H	3.839009	-0.463571	1.452542
H	-2.751124	2.910876	-0.977223
H	4.860496	-1.961112	-2.284394

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	1.725218
F2	C20	1.344612
F3	C20	1.334610
F4	C20	1.331538
O5	C11	1.414905
O5	C10	1.393617
N6	C19	1.376247
N6	C17	1.381243
N6	C9	1.390374
N7	C12	1.387115
N7	C9	1.262837
N8	C19	1.291240
N8	C23	1.372855
C9	C10	1.518183
C10	H24	1.093611
C10	H25	1.095874
C11	C13	1.521757
C11	H26	1.092824
C11	H27	1.098446
C12	C15	1.393503
C12	C14	1.400333
C13	C18	1.521378
C13	H29	1.094390
C13	H28	1.093443
C14	C16	1.387720
C14	C20	1.500539
C15	H30	1.082098
C15	C21	1.382382
C16	H31	1.080414
C16	C22	1.383671
C17	C23	1.354357
C17	H32	1.074709
C18	H33	1.088656
C18	H34	1.089434
C18	H35	1.091245
C19	H36	1.077275
C21	C22	1.384764
C21	H37	1.081251
C23	H38	1.077981

Total SCF energy

	Value	Units
Total Energy	-1579.95499836	Eh
Nuclear Repulsion	2183.45730289	Eh
Electronic Energy	-3763.41230126	Eh
One Electron Energy	-6508.38945693	Eh
Two Electron Energy	2744.97715568	Eh
Potential Energy	-3154.90514974	Eh
Kinetic Energy	1574.95015138	Eh
Virial Ratio	2.00317778
Dispersion correction	-0.021610569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.89533	-35.47900	-0.58367
y	25.22375	-23.80509	1.41866
z	-2.61535	2.56620	-0.04915
μ [Debye]			3.90120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95499836	Eh
Final Single Point Energy	-1579.97660893
Nuclear Repulsion	2183.45730289	Eh
Dispersion correction	-0.021610569	Eh

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