flutriafol_CONF15_octanol

Title:	flutriafol_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209012
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_CONF15_octanol
F	0.927146	1.942893	1.821585
F	4.172767	-1.619644	-1.255530
O	-1.157198	-0.072074	1.789676
N	-1.696169	-1.811073	-0.531579
N	-1.810191	-2.546962	0.578587
N	-1.101776	-3.811473	-1.120577
C	-0.854725	0.269262	0.460453
C	-1.882791	-0.382600	-0.493254
C	0.532527	-0.211813	0.034650
C	-0.932421	1.786711	0.386801
C	1.269748	-1.089287	0.818551
C	1.054832	0.185336	-1.192965
C	-0.017714	2.557238	1.097163
C	-1.901639	2.476264	-0.335289
C	2.498167	-1.572185	0.388757
C	2.281626	-0.281787	-1.637603
C	-0.025491	3.936734	1.083345
C	-1.939722	3.863915	-0.360060
C	-1.261486	-2.575318	-1.532902
C	2.983014	-1.159633	-0.834502
C	-0.998958	4.594889	0.346034
C	-1.445043	-3.740070	0.176815
H	-2.900625	-0.167540	-0.164868
H	-1.767489	-0.020231	-1.512980
H	0.905868	-1.408451	1.785037
H	0.509581	0.876982	-1.824506
H	-2.652244	1.938555	-0.897675
H	-1.382351	-1.016310	1.827426
H	3.067042	-2.256447	1.004560
H	2.682288	0.034321	-2.591595
H	0.719007	4.485911	1.644755
H	-2.707549	4.366799	-0.932107
H	-1.086699	-2.193985	-2.526165
H	-1.016897	5.676209	0.328189
H	-1.430037	-4.585686	0.845862

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	1.339764
F2	C20	1.343275
O3	C7	1.405288
O3	H28	0.971443
N4	C8	1.441122
N4	N5	1.336788
N4	C19	1.332542
N5	C22	1.310824
N6	C22	1.343933
N6	C19	1.312859
C7	C8	1.546415
C7	C9	1.528793
C7	C10	1.521221
C8	H23	1.090905
C8	H24	1.088323
C9	C12	1.391966
C9	C11	1.388509
C10	C14	1.391503
C10	C13	1.391048
C11	C15	1.388138
C11	H25	1.080911
C12	C16	1.385976
C12	H26	1.083751
C13	C17	1.379587
C14	C18	1.388394
C14	H27	1.081118
C15	C20	1.378999
C15	H29	1.082149
C16	C20	1.381134
C16	H30	1.081922
C17	C21	1.387240
C17	H31	1.082152
C18	C21	1.384893
C18	H32	1.081521
C19	H33	1.078210
C21	H34	1.081616
C22	H35	1.078386

Solvation input


CPCM Dielectric	-0.03063166Eh
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	-1056.79874995	Eh
Nuclear Repulsion	1824.48859100	Eh
Electronic Energy	-2881.28734095	Eh
One Electron Energy	-5068.01955206	Eh
Two Electron Energy	2186.73221111	Eh
Potential Energy	-2109.42449023	Eh
Kinetic Energy	1052.62574029	Eh
Virial Ratio	2.00396438
Dispersion correction	-0.019244838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.35773	10.08585	-1.27188
y	5.01927	-3.53218	1.48709
z	-3.40621	2.10715	-1.29906
μ [Debye]			5.97007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79874995	Eh
Final Single Point Energy	-1056.81799478
CPCM Dielectric	-0.03063166	Eh
Nuclear Repulsion	1824.488591	Eh
Dispersion correction	-0.019244838	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License