triflumizole_E_CONF194_octanol

Title:	triflumizole_E_CONF194_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432898
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF194_octanol
Cl	-4.912472	1.691784	0.559764
F	-2.777342	-2.631339	-1.282825
F	-0.744021	-2.067348	-1.685794
F	-1.239692	-3.086593	0.143238
O	2.220129	1.792677	-0.432356
N	2.649763	-1.043269	0.232549
N	0.430497	-0.794826	0.628237
N	4.787877	-1.571719	0.128159
C	1.444356	-0.380305	0.002141
C	1.483423	0.746867	-0.997230
C	2.377415	2.889583	-1.313113
C	-0.808473	-0.174501	0.546760
C	3.164959	3.978365	-0.618936
C	-1.890512	-0.830652	-0.051703
C	-1.021788	1.066499	1.142422
C	-3.150223	-0.250435	-0.053958
C	2.823774	-2.138549	1.054597
C	2.486268	4.526583	0.627056
C	3.879436	-0.752017	-0.295957
C	-1.666133	-2.154912	-0.715185
C	-2.278529	1.644625	1.149249
C	-3.336018	0.980599	0.551261
C	4.140055	-2.445285	0.969191
H	0.459639	1.052991	-1.239617
H	1.927959	0.383784	-1.934979
H	1.393448	3.271175	-1.620826
H	2.897758	2.569653	-2.226312
H	4.163568	3.605743	-0.373737
H	3.309528	4.781789	-1.345866
H	-0.196144	1.577180	1.620715
H	-3.988864	-0.746783	-0.521508
H	2.009755	-2.585130	1.597432
H	3.066217	5.343983	1.057282
H	1.491982	4.916077	0.398317
H	2.373941	3.765250	1.399305
H	4.048260	0.068085	-0.973675
H	-2.424198	2.607406	1.619758
H	4.663016	-3.246849	1.466425

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	1.729469
F2	C20	1.335658
F3	C20	1.341656
F4	C20	1.336702
O5	C11	1.415512
O5	C10	1.398405
N6	C17	1.380464
N6	C19	1.369760
N6	C9	1.394853
N7	C12	1.387980
N7	C9	1.261639
N8	C19	1.295010
N8	C23	1.374818
C9	C10	1.506913
C10	H24	1.095718
C10	H25	1.099461
C11	C13	1.512466
C11	H27	1.098656
C11	H26	1.099314
C12	C15	1.392982
C12	C14	1.399822
C13	H28	1.093705
C13	H29	1.093077
C13	C18	1.521072
C14	C16	1.386913
C14	C20	1.498072
C15	H30	1.082242
C15	C21	1.383356
C16	H31	1.080871
C16	C22	1.384288
C17	C23	1.354244
C17	H32	1.075514
C18	H34	1.092077
C18	H33	1.090678
C18	H35	1.090236
C19	H36	1.077205
C21	H37	1.081455
C21	C22	1.384487
C23	H38	1.078534

Solvation input


CPCM Dielectric	-0.02219505Eh
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	-1579.97974173	Eh
Nuclear Repulsion	2127.37006529	Eh
Electronic Energy	-3707.34980701	Eh
One Electron Energy	-6396.49478691	Eh
Two Electron Energy	2689.14497989	Eh
Potential Energy	-3154.90850145	Eh
Kinetic Energy	1574.92875973	Eh
Virial Ratio	2.00320712
Dispersion correction	-0.018158009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.76610	-35.25194	-0.48584
y	30.59035	-28.57588	2.01446
z	0.97038	-1.60396	-0.63358
μ [Debye]			5.50786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97974173	Eh
Final Single Point Energy	-1579.99789973
CPCM Dielectric	-0.02219505	Eh
Nuclear Repulsion	2127.37006529	Eh
Dispersion correction	-0.018158009	Eh

Report data

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