triflumizole_E_CONF176_octanol

Title:	triflumizole_E_CONF176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211616
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_CONF176_octanol
Cl	-5.092078	1.536797	0.469368
F	-1.115331	-3.000493	-0.049061
F	-2.573085	-2.492220	-1.540618
F	-0.555289	-1.779660	-1.729369
O	2.255196	1.707336	-0.532335
N	2.568558	-0.959358	0.502367
N	0.344396	-0.711105	0.864975
N	4.685576	-1.563332	0.374420
C	1.354134	-0.341826	0.205707
C	1.376692	0.683174	-0.899380
C	2.472076	2.637055	-1.577526
C	-0.915986	-0.150479	0.704415
C	3.476766	3.675369	-1.129448
C	-1.894247	-0.778420	-0.075870
C	-1.256501	1.003591	1.405715
C	-3.177477	-0.254432	-0.150251
C	2.766822	-1.909771	1.484902
C	3.028222	4.489953	0.074274
C	3.772987	-0.797234	-0.131518
C	-1.539784	-2.013794	-0.844493
C	-2.534508	1.527095	1.335453
C	-3.488658	0.892624	0.557675
C	4.070506	-2.261284	1.386967
H	0.362212	1.060682	-1.067185
H	1.687849	0.192154	-1.832654
H	1.525570	3.119547	-1.858136
H	2.843741	2.117769	-2.471299
H	4.434472	3.189589	-0.922508
H	3.648797	4.338642	-1.980942
H	-0.512466	1.487451	2.024395
H	-3.935969	-0.730329	-0.755761
H	1.977081	-2.235061	2.138473
H	3.761877	5.260164	0.315317
H	2.078082	4.992985	-0.117648
H	2.903103	3.871020	0.962924
H	3.921170	-0.113147	-0.949931
H	-2.779173	2.424072	1.887907
H	4.606141	-2.981182	1.985476

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	1.730235
F2	C20	1.336580
F3	C20	1.334613
F4	C20	1.344267
O5	C11	1.415570
O5	C10	1.398356
N6	C9	1.394338
N6	C17	1.381292
N6	C19	1.370673
N7	C12	1.388756
N7	C9	1.261179
N8	C23	1.375027
N8	C19	1.294488
C9	C10	1.507432
C10	H25	1.099509
C10	H24	1.095372
C11	C13	1.512703
C11	H26	1.098824
C11	H27	1.098464
C12	C14	1.400053
C12	C15	1.392713
C13	C18	1.521080
C13	H28	1.093621
C13	H29	1.092963
C14	C20	1.497523
C14	C16	1.388083
C15	C21	1.382858
C15	H30	1.081884
C16	C22	1.383376
C16	H31	1.080940
C17	C23	1.353789
C17	H32	1.075481
C18	H34	1.092081
C18	H33	1.090677
C18	H35	1.090152
C19	H36	1.076909
C21	C22	1.384881
C21	H37	1.081496
C23	H38	1.078597

Solvation input


CPCM Dielectric	-0.02244223Eh
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	-1579.97968520	Eh
Nuclear Repulsion	2128.87294970	Eh
Electronic Energy	-3708.85263490	Eh
One Electron Energy	-6399.53012491	Eh
Two Electron Energy	2690.67749001	Eh
Potential Energy	-3154.90268957	Eh
Kinetic Energy	1574.92300437	Eh
Virial Ratio	2.00321075
Dispersion correction	-0.018049660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.77326	-36.35729	-0.58403
y	29.02869	-27.16152	1.86717
z	0.11338	-0.68560	-0.57221
μ [Debye]			5.18105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9796852	Eh
Final Single Point Energy	-1579.99773486
CPCM Dielectric	-0.02244223	Eh
Nuclear Repulsion	2128.8729497	Eh
Dispersion correction	-0.018049660	Eh

Report data

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