picolinafen_CONF1_octanol

Title:	picolinafen_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358064
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H12F4N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
picolinafen_CONF1_octanol
H	1.791341	0.747066	1.386696
C	1.984305	1.300049	0.477626
C	1.276686	2.455744	0.181702
C	0.234072	2.932296	1.145561
C	1.551962	3.181399	-0.972048
C	2.533474	2.729751	-1.838610
C	3.224732	1.556507	-1.573795
H	3.978547	1.192554	-2.260445
C	2.944047	0.852339	-0.416586
O	3.683995	-0.278077	-0.167324
F	0.768453	3.673583	2.126337
F	-0.406425	1.919168	1.741808
F	-0.698063	3.683436	0.551056
H	2.753727	3.288470	-2.737732
C	1.157136	-2.702353	0.098674
C	3.065795	-1.466877	0.004391
C	3.871039	-2.573637	0.278840
C	3.236093	-3.783349	0.457793
H	3.818999	-4.669851	0.669616
C	1.846494	-3.864512	0.374719
H	1.331690	-4.802030	0.528221
H	1.015601	4.091035	-1.205212
O	-0.988666	-3.713438	0.196161
N	-0.851199	-1.467385	-0.202747
F	-5.999272	0.428107	-0.674954
C	-4.751742	-0.055633	-0.553324
C	-3.680155	0.770789	-0.827773
H	-3.836381	1.796644	-1.135924
C	-2.399406	0.263256	-0.704484
H	-1.555508	0.905715	-0.926678
C	-2.182081	-1.059188	-0.310217
C	-3.282713	-1.870860	-0.034111
C	-4.569200	-1.363373	-0.157353
H	-5.420674	-1.995243	0.060647
H	4.946305	-2.477125	0.345214
C	-0.342867	-2.692037	0.032926
H	-0.153979	-0.741641	-0.328878
N	1.766708	-1.534516	-0.093391
H	-3.159459	-2.894074	0.281699

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.081404
C2	C9	1.386061
C2	C3	1.387057
C3	C5	1.390500
C3	C4	1.497722
C4	F11	1.340519
C4	F13	1.336609
C4	F12	1.338721
C5	H22	1.081428
C5	C6	1.385020
C6	C7	1.387251
C6	H14	1.081249
C7	H8	1.082676
C7	C9	1.383391
C9	O10	1.373861
O10	C16	1.350890
C15	N38	1.331281
C15	C20	1.379141
C15	C36	1.501479
C16	C17	1.395943
C16	N38	1.304517
C17	H35	1.081627
C17	C18	1.377891
C18	H19	1.081912
C18	C20	1.394444
C20	H21	1.080521
O23	C36	1.219411
N24	H37	1.014263
N24	C31	1.396217
N24	C36	1.346743
F25	C26	1.343551
C26	C27	1.380795
C26	C33	1.378513
C27	C29	1.383151
C27	H28	1.082470
C29	H30	1.083646
C29	C31	1.396973
C31	C32	1.395148
C32	H39	1.077912
C32	C33	1.388445
C33	H34	1.082493

Solvation input


CPCM Dielectric	-0.02699596Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
O	1.6280
F	1.7300
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1390.77949143	Eh
Nuclear Repulsion	2435.54428297	Eh
Electronic Energy	-3826.32377439	Eh
One Electron Energy	-6747.09959049	Eh
Two Electron Energy	2920.77581610	Eh
Potential Energy	-2776.25534798	Eh
Kinetic Energy	1385.47585655	Eh
Virial Ratio	2.00382802
Dispersion correction	-0.019230390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.88625	-7.99990	2.88635
y	-14.44550	14.85366	0.40816
z	-8.66586	7.80962	-0.85624
μ [Debye]			7.72253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.77949143	Eh
Final Single Point Energy	-1390.79872182
CPCM Dielectric	-0.02699596	Eh
Nuclear Repulsion	2435.54428297	Eh
Dispersion correction	-0.019230390	Eh

Report data

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