flutriafol_CONF17_octanol

Title:	flutriafol_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437257
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H13F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flutriafol_CONF17_octanol
F	0.253908	1.047774	-1.803267
F	5.582621	-0.206571	-0.162737
O	-0.228458	-1.007724	1.809607
N	-2.118063	-1.539465	-0.338565
N	-2.865919	-0.808420	-1.168189
N	-4.139777	-1.729143	0.424300
C	-0.000161	-0.585191	0.485393
C	-0.685799	-1.580244	-0.477207
C	1.502209	-0.493160	0.242779
C	-0.657478	0.778400	0.348499
C	2.180683	-1.278180	-0.681134
C	2.239097	0.387247	1.034269
C	-0.510648	1.530403	-0.808265
C	-1.474055	1.307798	1.342868
C	3.559338	-1.189031	-0.825037
C	3.612819	0.494649	0.903107
C	-1.116454	2.754796	-0.995169
C	-2.102703	2.534734	1.180312
C	-2.889113	-2.076411	0.611099
C	4.250980	-0.301744	-0.029107
C	-1.923977	3.259923	0.013172
C	-4.068296	-0.952365	-0.675237
H	-0.462299	-1.367256	-1.519278
H	-0.341950	-2.594732	-0.268898
H	1.656251	-1.977254	-1.317929
H	1.738056	1.011186	1.764083
H	-1.628406	0.756699	2.259056
H	0.275270	-1.814604	1.967593
H	4.079569	-1.802479	-1.548911
H	4.178035	1.185228	1.515343
H	-0.961646	3.299332	-1.917668
H	-2.733169	2.920391	1.970437
H	-2.509201	-2.712618	1.394152
H	-2.410415	4.217200	-0.119145
H	-4.929078	-0.485358	-1.128530

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	1.344435
F2	C20	1.341709
O3	C7	1.408615
O3	H28	0.964239
N4	C19	1.335923
N4	N5	1.334912
N4	C8	1.439536
N5	C22	1.307453
N6	C19	1.311354
N6	C22	1.348138
C7	C9	1.524614
C7	C8	1.544936
C7	C10	1.519930
C8	H24	1.091243
C8	H23	1.086843
C9	C12	1.394481
C9	C11	1.389316
C10	C13	1.387505
C10	C14	1.391341
C11	C15	1.389009
C11	H25	1.081315
C12	C16	1.384143
C12	H26	1.083038
C13	C17	1.378794
C14	H27	1.080248
C14	C18	1.388162
C15	H29	1.082105
C15	C20	1.378097
C16	H30	1.082221
C16	C20	1.382214
C17	H31	1.082354
C17	C21	1.387083
C18	H32	1.081904
C18	C21	1.385662
C19	H33	1.078084
C21	H34	1.081901
C22	H35	1.079127

Solvation input


CPCM Dielectric	-0.03185362Eh
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	-1056.79808918	Eh
Nuclear Repulsion	1818.94069220	Eh
Electronic Energy	-2875.73878138	Eh
One Electron Energy	-5057.04797578	Eh
Two Electron Energy	2181.30919440	Eh
Potential Energy	-2109.42307838	Eh
Kinetic Energy	1052.62498920	Eh
Virial Ratio	2.00396447
Dispersion correction	-0.019424692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.20382	10.17242	0.96860
y	-0.17014	-0.41512	-0.58526
z	4.71866	-4.29883	0.41983
μ [Debye]			3.06809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79808918	Eh
Final Single Point Energy	-1056.81751387
CPCM Dielectric	-0.03185362	Eh
Nuclear Repulsion	1818.9406922	Eh
Dispersion correction	-0.019424692	Eh

Report data

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