triflumizole_E_CONF322_octanol

Title:	triflumizole_E_CONF322_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211558
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_CONF322_octanol
Cl	-5.301390	1.130007	0.719477
F	-0.240991	-0.712417	-2.040389
F	-0.986548	-2.584137	-1.284789
F	-2.214190	-1.378195	-2.566889
O	2.309389	1.472656	-0.290568
N	2.454156	-1.057898	0.882289
N	0.192350	-1.000750	0.803119
N	4.576009	-1.551804	1.221083
C	1.263222	-0.333735	0.804366
C	1.390935	1.164884	0.716349
C	2.566473	2.859865	-0.393771
C	-1.069406	-0.427212	0.757530
C	3.652777	3.089457	-1.422087
C	-1.885945	-0.610692	-0.365441
C	-1.589188	0.246435	1.860171
C	-3.184432	-0.123791	-0.377653
C	2.563165	-2.428718	0.758482
C	3.942816	4.572321	-1.596813
C	3.710296	-0.590229	1.164382
C	-1.334605	-1.323047	-1.562803
C	-2.885479	0.729617	1.853900
C	-3.676036	0.539460	0.733744
C	3.872612	-2.704966	0.964390
H	1.704413	1.555199	1.696403
H	0.404860	1.596789	0.510198
H	2.879251	3.261677	0.580606
H	1.650009	3.394667	-0.679699
H	4.561709	2.567493	-1.111603
H	3.347680	2.656840	-2.378449
H	-0.976760	0.376744	2.742911
H	-3.818248	-0.255784	-1.243308
H	1.718235	-3.053264	0.528735
H	3.062051	5.115010	-1.944763
H	4.265444	5.031876	-0.660619
H	4.734928	4.732517	-2.328399
H	3.925875	0.451706	1.329549
H	-3.269763	1.248544	2.721497
H	4.354334	-3.669515	0.937551

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	1.729371
F2	C20	1.340503
F3	C20	1.337454
F4	C20	1.336001
O5	C11	1.414600
O5	C10	1.397198
N6	C9	1.395997
N6	C17	1.380709
N6	C19	1.369737
N7	C12	1.386742
N7	C9	1.261617
N8	C23	1.374933
N8	C19	1.295106
C9	C10	1.506624
C10	H24	1.100509
C10	H25	1.096077
C11	C13	1.513342
C11	H26	1.099406
C11	H27	1.098942
C12	C14	1.400523
C12	C15	1.392764
C13	C18	1.521032
C13	H28	1.093162
C13	H29	1.093101
C14	C20	1.498366
C14	C16	1.386827
C15	C21	1.383429
C15	H30	1.082256
C16	C22	1.384478
C16	H31	1.080973
C17	C23	1.354017
C17	H32	1.075522
C18	H34	1.091668
C18	H33	1.091480
C18	H35	1.090102
C19	H36	1.076746
C21	C22	1.384157
C21	H37	1.081519
C23	H38	1.078486

Solvation input


CPCM Dielectric	-0.02541870Eh
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	-1579.97943981	Eh
Nuclear Repulsion	2116.71011467	Eh
Electronic Energy	-3696.68955448	Eh
One Electron Energy	-6375.43611152	Eh
Two Electron Energy	2678.74655704	Eh
Potential Energy	-3154.90540367	Eh
Kinetic Energy	1574.92596386	Eh
Virial Ratio	2.00320871
Dispersion correction	-0.017494911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.10928	-37.80828	-0.69901
y	26.12434	-23.94512	2.17922
z	5.24571	-4.17772	1.06799
μ [Debye]			6.41933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97943981	Eh
Final Single Point Energy	-1579.99693472
CPCM Dielectric	-0.0254187	Eh
Nuclear Repulsion	2116.71011467	Eh
Dispersion correction	-0.017494911	Eh

Report data

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