triflumizole_E_CONF85_octanol

Title:	triflumizole_E_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432839
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_CONF85_octanol
Cl	-4.435292	2.106814	-0.325040
F	-0.205139	-1.709234	1.677918
F	-2.270477	-2.221676	1.406157
F	-0.830463	-2.744523	-0.097460
O	1.103753	1.057267	1.399253
N	2.891941	-1.343456	-0.724629
N	0.784296	-0.561355	-0.955883
N	4.842243	-2.370244	-0.806493
C	1.833548	-0.548768	-0.264469
C	2.116721	0.185963	1.030833
C	1.280098	2.385492	0.937658
C	-0.412701	0.089886	-0.718176
C	0.126260	3.234967	1.421291
C	-1.422227	-0.476083	0.072711
C	-0.703312	1.252506	-1.431677
C	-2.655069	0.150659	0.192819
C	2.880891	-2.117236	-1.866868
C	0.216711	4.650801	0.873786
C	4.108667	-1.543762	-0.130168
C	-1.184853	-1.782508	0.763857
C	-1.928872	1.879323	-1.311902
C	-2.896971	1.329512	-0.487931
C	4.087916	-2.731365	-1.896505
H	3.079570	0.702997	0.934537
H	2.244327	-0.558857	1.822015
H	1.337842	2.416169	-0.158076
H	2.230395	2.787596	1.314182
H	-0.816253	2.779049	1.108687
H	0.122358	3.256543	2.514329
H	0.045016	1.665689	-2.094870
H	-3.433462	-0.276084	0.809561
H	2.034683	-2.152235	-2.529641
H	1.143712	5.142489	1.175381
H	0.178566	4.660872	-0.217414
H	-0.609445	5.263831	1.234321
H	4.398269	-1.068534	0.793433
H	-2.124042	2.787945	-1.865401
H	4.459249	-3.418069	-2.640929

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	1.731232
F2	C20	1.341908
F3	C20	1.335664
F4	C20	1.339004
O5	C10	1.386004
O5	C11	1.417162
N6	C19	1.368915
N6	C17	1.379698
N6	C9	1.401239
N7	C9	1.256639
N7	C12	1.383265
N8	C19	1.295616
N8	C23	1.373879
C9	C10	1.515857
C10	H25	1.094079
C10	H24	1.097121
C11	H26	1.097683
C11	H27	1.098418
C11	C13	1.512234
C12	C15	1.394713
C12	C14	1.401772
C13	C18	1.520700
C13	H29	1.093258
C13	H28	1.092663
C14	C16	1.388211
C14	C20	1.496922
C15	C21	1.381754
C15	H30	1.081915
C16	C22	1.382618
C16	H31	1.080914
C17	C23	1.354600
C17	H32	1.075435
C18	H33	1.091809
C18	H34	1.091913
C18	H35	1.090103
C19	H36	1.078309
C21	C22	1.385076
C21	H37	1.081687
C23	H38	1.078711

Solvation input


CPCM Dielectric	-0.02558113Eh
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	-1579.97721807	Eh
Nuclear Repulsion	2203.08187740	Eh
Electronic Energy	-3783.05909547	Eh
One Electron Energy	-6548.15703601	Eh
Two Electron Energy	2765.09794054	Eh
Potential Energy	-3154.89868328	Eh
Kinetic Energy	1574.92146521	Eh
Virial Ratio	2.00321016
Dispersion correction	-0.020953242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.58060	-22.11620	0.46439
y	25.83636	-23.78121	2.05515
z	-0.29382	0.22530	-0.06852
μ [Debye]			5.35830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97721807	Eh
Final Single Point Energy	-1579.99817131
CPCM Dielectric	-0.02558113	Eh
Nuclear Repulsion	2203.0818774	Eh
Dispersion correction	-0.020953242	Eh

Report data

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