triflumizole_E_CONF124_octanol

Title:	triflumizole_E_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211651
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_CONF124_octanol
Cl	-5.049209	1.573492	0.482953
F	-2.626544	-2.648463	-1.220304
F	-0.625624	-1.964657	-1.597512
F	-1.085620	-2.995773	0.233120
O	2.322414	1.563199	-1.169034
N	2.626188	-0.875735	0.382938
N	0.413781	-0.623326	0.816925
N	4.105435	-2.080818	1.489967
C	1.386484	-0.310803	0.075768
C	1.330797	0.584927	-1.146240
C	2.168469	2.577955	-0.193528
C	-0.859098	-0.086546	0.673700
C	3.240068	3.625377	-0.403171
C	-1.873631	-0.788622	0.012051
C	-1.172911	1.125650	1.284280
C	-3.160985	-0.272811	-0.048595
C	3.798428	-0.833819	-0.350138
C	3.163729	4.316729	-1.756123
C	2.884845	-1.650080	1.483704
C	-1.557597	-2.099767	-0.639191
C	-2.454224	1.642207	1.226308
C	-3.441788	0.938770	0.557063
C	4.686324	-1.579788	0.349410
H	0.328656	1.022812	-1.214693
H	1.466149	-0.037929	-2.034888
H	2.253479	2.162684	0.820093
H	1.171663	3.033346	-0.276553
H	3.131183	4.362303	0.396386
H	4.224156	3.168831	-0.265381
H	-0.403776	1.663797	1.822466
H	-3.947243	-0.805941	-0.564186
H	3.905284	-0.295248	-1.273593
H	2.192520	4.793584	-1.904222
H	3.924769	5.093580	-1.838505
H	3.320247	3.620574	-2.580386
H	2.132786	-1.848697	2.229374
H	-2.674579	2.586967	1.704219
H	5.714735	-1.784412	0.096798

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	1.729788
F2	C20	1.334694
F3	C20	1.343580
F4	C20	1.336606
O5	C11	1.415995
O5	C10	1.393140
N6	C9	1.396556
N6	C17	1.383222
N6	C19	1.370474
N7	C12	1.388837
N7	C9	1.262195
N8	C23	1.374530
N8	C19	1.294378
C9	C10	1.516159
C10	H24	1.095772
C10	H25	1.093602
C11	C13	1.513066
C11	H27	1.099043
C11	H26	1.098683
C12	C14	1.399988
C12	C15	1.393092
C13	C18	1.521274
C13	H29	1.093549
C13	H28	1.092798
C14	C20	1.497697
C14	C16	1.388171
C15	C21	1.382735
C15	H30	1.082042
C16	C22	1.383329
C16	H31	1.080862
C17	C23	1.354325
C17	H32	1.074358
C18	H33	1.092049
C18	H34	1.090626
C18	H35	1.090201
C19	H36	1.077527
C21	C22	1.384917
C21	H37	1.081447
C23	H38	1.078570

Solvation input


CPCM Dielectric	-0.02230991Eh
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	-1579.97873839	Eh
Nuclear Repulsion	2141.16932666	Eh
Electronic Energy	-3721.14806505	Eh
One Electron Energy	-6423.80272567	Eh
Two Electron Energy	2702.65466062	Eh
Potential Energy	-3154.90170190	Eh
Kinetic Energy	1574.92296351	Eh
Virial Ratio	2.00321017
Dispersion correction	-0.019190323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.94135	-36.27558	-0.33423
y	30.04201	-27.65283	2.38919
z	-2.70961	2.10476	-0.60485
μ [Debye]			6.32176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97873839	Eh
Final Single Point Energy	-1579.99792871
CPCM Dielectric	-0.02230991	Eh
Nuclear Repulsion	2141.16932666	Eh
Dispersion correction	-0.019190323	Eh

Report data

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