triflumizole_E_CONF161_octanol

Title:	triflumizole_E_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432909
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_CONF161_octanol
Cl	-4.718940	1.914068	-0.172469
F	-0.490153	-2.057681	1.463491
F	-2.544726	-2.582521	1.120399
F	-1.081894	-2.928685	-0.411933
O	2.503868	1.438135	0.897889
N	2.741114	-1.074902	-0.507806
N	0.552458	-0.629403	-0.899615
N	4.827836	-1.782813	-0.430551
C	1.551793	-0.442498	-0.151924
C	1.585237	0.397377	1.099968
C	2.293646	2.557946	1.745234
C	-0.675669	-0.020377	-0.671490
C	1.229673	3.503786	1.214858
C	-1.711076	-0.695452	-0.014528
C	-0.920849	1.254485	-1.175320
C	-2.953909	-0.096737	0.139642
C	2.927913	-1.869450	-1.621692
C	1.552155	4.050667	-0.167002
C	3.932445	-1.065407	0.169470
C	-1.462119	-2.066218	0.535294
C	-2.157065	1.854986	-1.022602
C	-3.167253	1.173595	-0.364699
C	4.213280	-2.288927	-1.551579
H	1.863847	-0.226713	1.959718
H	0.575551	0.767911	1.295967
H	3.254229	3.075129	1.802588
H	2.044628	2.230247	2.761797
H	0.250995	3.014196	1.207546
H	1.142665	4.326481	1.929912
H	-0.134269	1.775620	-1.704279
H	-3.756104	-0.609604	0.651301
H	2.144397	-2.055466	-2.334540
H	2.482633	4.622260	-0.159523
H	1.665518	3.253565	-0.902691
H	0.762920	4.714084	-0.522421
H	4.083173	-0.516115	1.083859
H	-2.325573	2.847689	-1.417392
H	4.735424	-2.931028	-2.243348

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	1.730025
F2	C20	1.344002
F3	C20	1.334524
F4	C20	1.336286
O5	C10	1.402817
O5	C11	1.419917
N6	C9	1.393223
N6	C19	1.370424
N6	C17	1.380921
N7	C12	1.389694
N7	C9	1.262001
N8	C19	1.294767
N8	C23	1.374967
C9	C10	1.507893
C10	H24	1.098309
C10	H25	1.093241
C11	C13	1.519194
C11	H26	1.092469
C11	H27	1.096721
C12	C14	1.399783
C12	C15	1.392563
C13	C18	1.520727
C13	H28	1.094332
C13	H29	1.093481
C14	C16	1.388115
C14	C20	1.497759
C15	H30	1.081706
C15	C21	1.382807
C16	H31	1.080900
C16	C22	1.383336
C17	C23	1.353900
C17	H32	1.075477
C18	H33	1.092046
C18	H34	1.090624
C18	H35	1.090567
C19	H36	1.077287
C21	H37	1.081533
C21	C22	1.384778
C23	H38	1.078644

Solvation input


CPCM Dielectric	-0.02251611Eh
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	-1579.97683962	Eh
Nuclear Repulsion	2168.44772714	Eh
Electronic Energy	-3748.42456677	Eh
One Electron Energy	-6478.49236357	Eh
Two Electron Energy	2730.06779680	Eh
Potential Energy	-3154.90410513	Eh
Kinetic Energy	1574.92726551	Eh
Virial Ratio	2.00320623
Dispersion correction	-0.020110737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.79553	-28.65527	-0.85974
y	27.29730	-25.33912	1.95819
z	1.27139	-0.53971	0.73168
μ [Debye]			5.74526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97683962	Eh
Final Single Point Energy	-1579.99695036
CPCM Dielectric	-0.02251611	Eh
Nuclear Repulsion	2168.44772714	Eh
Dispersion correction	-0.020110737	Eh

Report data

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