triflumizole_E_CONF52_octanol

Title:	triflumizole_E_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211530
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_CONF52_octanol
Cl	-4.454529	1.897494	0.878889
F	-1.941468	-1.169981	-2.412160
F	0.120580	-0.707406	-2.033199
F	-0.762046	-2.470445	-1.177271
O	1.155479	1.502866	0.054434
N	2.815948	-1.651416	0.681886
N	0.633882	-1.083347	0.887477
N	4.814334	-2.578048	0.574146
C	1.785984	-0.712533	0.547634
C	2.216787	0.617331	-0.020233
C	1.255205	2.615195	-0.808657
C	-0.532711	-0.336357	0.843080
C	-0.000969	3.448659	-0.671271
C	-1.395464	-0.397048	-0.256413
C	-0.932962	0.384008	1.966741
C	-2.600347	0.294646	-0.243907
C	2.680264	-2.934302	1.170307
C	0.035447	4.665305	-1.582893
C	4.131902	-1.502484	0.337681
C	-0.999452	-1.184812	-1.464576
C	-2.129244	1.071671	1.982705
C	-2.955520	1.029680	0.870493
C	3.917915	-3.480328	1.094006
H	2.553290	0.451354	-1.054057
H	3.089422	0.983094	0.538389
H	1.376835	2.280151	-1.848262
H	2.140312	3.217729	-0.561251
H	-0.870125	2.829206	-0.907146
H	-0.114148	3.766432	0.368376
H	-0.287101	0.412516	2.833998
H	-3.263702	0.266509	-1.096969
H	1.738396	-3.321117	1.516249
H	0.874355	5.321864	-1.344337
H	0.128540	4.378773	-2.632129
H	-0.876846	5.254023	-1.485771
H	4.529820	-0.591674	-0.079756
H	-2.411718	1.638495	2.859555
H	4.219039	-4.473495	1.387503

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	1.732108
F2	C20	1.336237
F3	C20	1.343771
F4	C20	1.338566
O5	C11	1.411434
O5	C10	1.384241
N6	C9	1.400125
N6	C17	1.379406
N6	C19	1.368354
N7	C12	1.385967
N7	C9	1.257114
N8	C23	1.374020
N8	C19	1.295557
C9	C10	1.508841
C10	H24	1.099807
C10	H25	1.098787
C11	C13	1.513774
C11	H26	1.099012
C11	H27	1.098941
C12	C14	1.398896
C12	C15	1.393464
C13	C18	1.520726
C13	H28	1.093065
C13	H29	1.093003
C14	C20	1.495679
C14	C16	1.389367
C15	C21	1.379937
C15	H30	1.081704
C16	C22	1.381416
C16	H31	1.080993
C17	C23	1.354897
C17	H32	1.075368
C18	H33	1.091671
C18	H34	1.091633
C18	H35	1.090092
C19	H36	1.078039
C21	C22	1.386186
C21	H37	1.081641
C23	H38	1.078516

Solvation input


CPCM Dielectric	-0.02370809Eh
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	-1579.97710829	Eh
Nuclear Repulsion	2193.56831315	Eh
Electronic Energy	-3773.54542144	Eh
One Electron Energy	-6529.28872983	Eh
Two Electron Energy	2755.74330839	Eh
Potential Energy	-3154.90992669	Eh
Kinetic Energy	1574.93281840	Eh
Virial Ratio	2.00320286
Dispersion correction	-0.019995172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.64286	-20.23796	0.40490
y	22.50630	-20.61870	1.88760
z	2.66072	-2.39723	0.26349
μ [Debye]			4.95254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97710829	Eh
Final Single Point Energy	-1579.99710346
CPCM Dielectric	-0.02370809	Eh
Nuclear Repulsion	2193.56831315	Eh
Dispersion correction	-0.019995172	Eh

Report data

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