triflumizole_E_CONF101_octanol

Title:	triflumizole_E_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211658
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_CONF101_octanol
Cl	-5.386402	1.097472	-0.498657
F	-0.252599	-1.123515	1.816530
F	-2.179027	-2.048643	2.018502
F	-0.825817	-2.722358	0.495981
O	2.258563	2.089512	0.377137
N	2.522834	-0.323129	-1.078299
N	0.267967	-0.502450	-0.969075
N	4.009454	-1.927454	-1.357078
C	1.270316	0.260484	-0.873904
C	1.265245	1.738815	-0.535281
C	2.024741	1.615882	1.692535
C	-1.040890	-0.070860	-0.823810
C	3.190771	2.000930	2.575303
C	-1.858614	-0.631729	0.166558
C	-1.604748	0.836257	-1.718931
C	-3.191315	-0.262209	0.269964
C	3.715159	0.296474	-1.396880
C	4.503099	1.344146	2.172934
C	2.771994	-1.670177	-1.076098
C	-1.280746	-1.631468	1.121885
C	-2.936293	1.198567	-1.626457
C	-3.720846	0.649696	-0.627262
C	4.607054	-0.708286	-1.571003
H	0.267116	2.009970	-0.171077
H	1.435124	2.315529	-1.449037
H	1.909889	0.523855	1.702212
H	1.091009	2.042577	2.081891
H	3.297007	3.089428	2.588584
H	2.929666	1.707560	3.595136
H	-0.997131	1.248522	-2.514143
H	-3.824100	-0.679839	1.040113
H	3.828209	1.361677	-1.484518
H	4.839802	1.668763	1.188633
H	5.292997	1.586442	2.885132
H	4.408642	0.256515	2.145629
H	2.003316	-2.389464	-0.845077
H	-3.351513	1.903886	-2.333198
H	5.649089	-0.623482	-1.836056

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	1.729485
F2	C20	1.340759
F3	C20	1.335989
F4	C20	1.337444
O5	C11	1.417487
O5	C10	1.393620
N6	C9	1.396847
N6	C17	1.380956
N6	C19	1.369899
N7	C12	1.385813
N7	C9	1.263261
N8	C23	1.374504
N8	C19	1.294777
C9	C10	1.516626
C10	H24	1.096554
C10	H25	1.093804
C11	C13	1.512338
C11	H26	1.098093
C11	H27	1.097963
C12	C14	1.401455
C12	C15	1.393570
C13	C18	1.521667
C13	H28	1.093751
C13	H29	1.092841
C14	C20	1.498686
C14	C16	1.386842
C15	C21	1.383052
C15	H30	1.082369
C16	C22	1.384553
C16	H31	1.080723
C17	C23	1.354747
C17	H32	1.074764
C18	H35	1.092066
C18	H34	1.090813
C18	H33	1.089768
C19	H36	1.077780
C21	C22	1.383898
C21	H37	1.081372
C23	H38	1.078555

Solvation input


CPCM Dielectric	-0.02369928Eh
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	-1579.97869522	Eh
Nuclear Repulsion	2161.24143965	Eh
Electronic Energy	-3741.22013488	Eh
One Electron Energy	-6464.19632917	Eh
Two Electron Energy	2722.97619430	Eh
Potential Energy	-3154.90270373	Eh
Kinetic Energy	1574.92400851	Eh
Virial Ratio	2.00320948
Dispersion correction	-0.020032305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.31247	-37.94416	-0.63169
y	19.10498	-16.59377	2.51121
z	2.75576	-2.97596	-0.22020
μ [Debye]			6.60560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97869522	Eh
Final Single Point Energy	-1579.99872753
CPCM Dielectric	-0.02369928	Eh
Nuclear Repulsion	2161.24143965	Eh
Dispersion correction	-0.020032305	Eh

Report data

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