triflumizole_E_CONF41_octanol

Title:	triflumizole_E_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211538
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_CONF41_octanol
Cl	-5.186173	1.466949	-0.154456
F	-1.039530	-2.933094	-0.544626
F	-0.610127	-2.136974	1.406919
F	-2.583634	-2.847729	0.943710
O	2.228159	1.516801	1.422417
N	2.577900	-0.668174	-0.436374
N	0.354002	-0.443412	-0.809913
N	4.686573	-1.308186	-0.348616
C	1.324890	-0.200224	-0.041529
C	1.259274	0.523045	1.290157
C	1.980818	2.673300	0.642968
C	-0.935150	0.019502	-0.584576
C	3.124255	3.647016	0.825821
C	-1.916700	-0.809304	-0.027612
C	-1.299901	1.294705	-1.010907
C	-3.223059	-0.359714	0.106865
C	2.873582	-1.220637	-1.667487
C	4.464467	3.111371	0.344334
C	3.721933	-0.755216	0.314754
C	-1.542287	-2.181962	0.439966
C	-2.599988	1.746017	-0.878153
C	-3.555369	0.913615	-0.319506
C	4.171062	-1.598778	-1.589932
H	1.419733	-0.203681	2.091033
H	0.247329	0.921150	1.423760
H	1.033284	3.134737	0.950339
H	1.885882	2.417165	-0.422120
H	2.866166	4.552268	0.270742
H	3.188341	3.941353	1.877277
H	-0.554375	1.935939	-1.462628
H	-3.984027	-0.992309	0.541743
H	2.147693	-1.284785	-2.458528
H	4.417325	2.807753	-0.703653
H	5.241101	3.872363	0.430176
H	4.791541	2.247906	0.923720
H	3.786866	-0.408250	1.331993
H	-2.860662	2.740671	-1.213310
H	4.768990	-2.066222	-2.356417

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	1.730012
F2	C20	1.336557
F3	C20	1.343854
F4	C20	1.334694
O5	C11	1.416407
O5	C10	1.394196
N6	C9	1.394602
N6	C17	1.381406
N6	C19	1.371343
N7	C12	1.388157
N7	C9	1.261815
N8	C23	1.375158
N8	C19	1.294745
C9	C10	1.516842
C10	H25	1.095614
C10	H24	1.093289
C11	C13	1.512946
C11	H27	1.099559
C11	H26	1.097826
C12	C14	1.400203
C12	C15	1.393178
C13	C18	1.521484
C13	H29	1.093755
C13	H28	1.092796
C14	C20	1.497666
C14	C16	1.388088
C15	C21	1.382582
C15	H30	1.082147
C16	C22	1.383325
C16	H31	1.080911
C17	C23	1.353684
C17	H32	1.075535
C18	H33	1.092100
C18	H34	1.090705
C18	H35	1.090063
C19	H36	1.076744
C21	C22	1.384822
C21	H37	1.081489
C23	H38	1.078666

Solvation input


CPCM Dielectric	-0.02258957Eh
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	-1579.97912545	Eh
Nuclear Repulsion	2150.83859777	Eh
Electronic Energy	-3730.81772322	Eh
One Electron Energy	-6443.23266596	Eh
Two Electron Energy	2712.41494273	Eh
Potential Energy	-3154.90127949	Eh
Kinetic Energy	1574.92215404	Eh
Virial Ratio	2.00321093
Dispersion correction	-0.019870161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.57028	-38.46633	-0.89605
y	27.60529	-25.59015	2.01514
z	-0.43824	0.36480	-0.07344
μ [Debye]			5.60872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97912545	Eh
Final Single Point Energy	-1579.99899561
CPCM Dielectric	-0.02258957	Eh
Nuclear Repulsion	2150.83859777	Eh
Dispersion correction	-0.019870161	Eh

Report data

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