triflumizole_E_CONF204_octanol

Title:	triflumizole_E_CONF204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211597
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_CONF204_octanol
Cl	-4.828931	1.782879	0.419507
F	-1.308299	-3.096592	0.495446
F	-2.889320	-2.799558	-0.924607
F	-0.858191	-2.389304	-1.486498
O	2.210745	1.830801	-0.435958
N	2.692598	-1.059402	0.150774
N	0.465689	-0.804637	0.495272
N	4.840737	-1.556171	0.137867
C	1.498364	-0.385293	-0.098016
C	1.573096	0.760719	-1.074415
C	2.354227	2.956315	-1.282112
C	-0.761706	-0.165774	0.419242
C	2.988987	4.091417	-0.510375
C	-1.890980	-0.872952	-0.012721
C	-0.923188	1.145872	0.863414
C	-3.138882	-0.268283	-0.020884
C	2.839822	-2.183181	0.938677
C	2.164436	4.561527	0.678446
C	3.943837	-0.731138	-0.299883
C	-1.737056	-2.288657	-0.480167
C	-2.168029	1.748254	0.868062
C	-3.268593	1.037408	0.421465
C	4.163149	-2.469961	0.910255
H	0.560103	1.023032	-1.399331
H	2.110945	0.436673	-1.976053
H	1.372595	3.266286	-1.667300
H	2.973068	2.697467	-2.151729
H	3.991366	3.798969	-0.185199
H	3.125746	4.916085	-1.214484
H	-0.063808	1.695883	1.224338
H	-4.012573	-0.803416	-0.365177
H	2.004579	-2.661536	1.418745
H	2.079091	3.792635	1.446569
H	2.618711	5.436541	1.145045
H	1.153413	4.841361	0.374300
H	4.136487	0.120350	-0.931527
H	-2.272132	2.765581	1.220017
H	4.672191	-3.285278	1.399703

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	1.729273
F2	C20	1.337315
F3	C20	1.336510
F4	C20	1.339864
O5	C11	1.415396
O5	C10	1.399750
N6	C9	1.393741
N6	C17	1.380342
N6	C19	1.369835
N7	C12	1.385794
N7	C9	1.262639
N8	C23	1.375035
N8	C19	1.294888
C9	C10	1.507409
C10	H25	1.098744
C10	H24	1.095689
C11	C13	1.512268
C11	H26	1.099115
C11	H27	1.098271
C12	C14	1.400697
C12	C15	1.394195
C13	C18	1.521244
C13	H28	1.093631
C13	H29	1.092955
C14	C20	1.498806
C14	C16	1.386705
C15	C21	1.382937
C15	H30	1.082272
C16	C22	1.384676
C16	H31	1.080852
C17	C23	1.354343
C17	H32	1.075602
C18	H35	1.092236
C18	H34	1.090747
C18	H33	1.090180
C19	H36	1.077553
C21	C22	1.384194
C21	H37	1.081510
C23	H38	1.078622

Solvation input


CPCM Dielectric	-0.02239715Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97975672	Eh
Nuclear Repulsion	2125.18131753	Eh
Electronic Energy	-3705.16107425	Eh
One Electron Energy	-6392.09221364	Eh
Two Electron Energy	2686.93113939	Eh
Potential Energy	-3154.90848853	Eh
Kinetic Energy	1574.92873182	Eh
Virial Ratio	2.00320715
Dispersion correction	-0.018272423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.28062	-34.67862	-0.39800
y	31.63481	-29.55466	2.08014
z	-0.25362	-0.57861	-0.83223
μ [Debye]			5.78392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97975672	Eh
Final Single Point Energy	-1579.99802914
CPCM Dielectric	-0.02239715	Eh
Nuclear Repulsion	2125.18131753	Eh
Dispersion correction	-0.018272423	Eh

Report data

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