flutriafol_CONF8_octanol

Title:	flutriafol_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209002
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H13F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flutriafol_CONF8_octanol
F	-0.148977	1.905720	-1.669187
F	4.577579	-1.435320	-0.525628
O	-1.037043	-0.229537	1.875384
N	-1.755777	-1.767157	-0.523920
N	-1.698074	-2.558803	0.551028
N	-1.663382	-3.786541	-1.311932
C	-0.713257	0.197814	0.578024
C	-1.792297	-0.325613	-0.395346
C	0.704447	-0.262491	0.226148
C	-0.765469	1.724763	0.604028
C	1.661278	-0.270687	1.240336
C	1.097672	-0.652794	-1.049912
C	-0.465668	2.504595	-0.506953
C	-1.096741	2.413964	1.769687
C	2.968719	-0.658914	0.997410
C	2.400397	-1.054650	-1.311643
C	-0.473912	3.884382	-0.491603
C	-1.114078	3.800890	1.814266
C	-1.730726	-2.514186	-1.627401
C	3.315532	-1.049796	-0.280666
C	-0.800150	4.540000	0.684995
C	-1.640455	-3.759787	0.031627
H	-2.768262	-0.023879	-0.011717
H	-1.697588	0.086174	-1.396255
H	1.391812	0.028466	2.244191
H	0.405535	-0.654265	-1.879276
H	-1.341083	1.862075	2.664841
H	-1.161638	-1.193691	1.848111
H	3.702658	-0.659616	1.792693
H	2.691687	-1.363803	-2.306874
H	-0.226392	4.432257	-1.391629
H	-1.372134	4.300683	2.738298
H	-1.766739	-2.095553	-2.621139
H	-0.807766	5.621355	0.712637
H	-1.581249	-4.644232	0.646291

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C13	1.345263
F2	C20	1.342162
O3	C7	1.403784
O3	H28	0.972554
N4	C8	1.447727
N4	N5	1.336243
N4	C19	1.332798
N5	C22	1.309756
N6	C22	1.344021
N6	C19	1.312609
C7	C8	1.544588
C7	C9	1.531529
C7	C10	1.528063
C8	H23	1.091202
C8	H24	1.086442
C9	C11	1.394335
C9	C12	1.391148
C10	C14	1.394095
C10	C13	1.390071
C11	C15	1.385329
C11	H25	1.081586
C12	C16	1.388194
C12	H26	1.080232
C13	C17	1.379897
C14	C18	1.387751
C14	H27	1.079623
C15	C20	1.380777
C15	H29	1.082193
C16	C20	1.378553
C16	H30	1.082086
C17	C21	1.385875
C17	H31	1.082349
C18	C21	1.385672
C18	H32	1.081768
C19	H33	1.078919
C21	H34	1.081735
C22	H35	1.078684

Solvation input


CPCM Dielectric	-0.02505790Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1056.79937022	Eh
Nuclear Repulsion	1809.45181481	Eh
Electronic Energy	-2866.25118503	Eh
One Electron Energy	-5037.88592270	Eh
Two Electron Energy	2171.63473767	Eh
Potential Energy	-2109.40920602	Eh
Kinetic Energy	1052.60983580	Eh
Virial Ratio	2.00398014
Dispersion correction	-0.018537893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.74140	7.84166	-0.89974
y	4.87102	-3.40543	1.46558
z	4.87903	-5.20580	-0.32676
μ [Debye]			4.44941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79937022	Eh
Final Single Point Energy	-1056.81790811
CPCM Dielectric	-0.0250579	Eh
Nuclear Repulsion	1809.45181481	Eh
Dispersion correction	-0.018537893	Eh

Report data

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