Pyridalyl_CONF38_octanol

Title:	Pyridalyl_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352029
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H14Cl4F3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyridalyl_CONF38_octanol
Cl	-2.543807	1.917813	3.039407
Cl	0.160941	3.594092	-1.299172
Cl	3.419488	-1.461163	-2.809899
Cl	4.376727	0.965462	-1.590623
F	-0.608420	-4.852115	1.082677
F	0.805950	-4.489289	-0.496402
F	1.058593	-3.545793	1.420201
O	-2.208227	3.436004	0.563237
O	-2.887087	0.468478	-1.019581
O	1.797771	-0.168093	1.724433
N	-2.511349	-1.273618	0.421054
C	-4.197714	2.400592	-0.499478
C	-2.983382	3.298711	-0.638217
C	-3.920037	0.949771	-0.159065
C	-1.206303	2.566456	0.794497
C	-1.233804	1.747526	1.927214
C	-0.059380	2.484235	0.008891
C	-2.172883	-0.590329	-0.653643
C	0.869228	0.742687	1.368600
C	-0.230209	0.845723	2.216865
C	0.962880	1.581973	0.266210
C	-1.077160	-0.926487	-1.459131
C	-0.671038	-2.743046	0.043044
C	-0.327258	-2.019846	-1.102319
C	-1.770977	-2.319850	0.767089
C	0.139985	-3.904950	0.506354
C	3.056615	-0.181077	1.073714
C	2.992071	-0.908156	-0.230825
C	3.521320	-0.512531	-1.377802
H	-4.879555	2.790462	0.260031
H	-4.728911	2.467734	-1.453652
H	-3.314535	4.308566	-0.881063
H	-2.363882	2.961060	-1.468574
H	-4.825113	0.351924	-0.299277
H	-3.628178	0.839879	0.883270
H	-0.289284	0.225236	3.101591
H	1.815861	1.575513	-0.396212
H	-0.833862	-0.339565	-2.334439
H	0.518149	-2.302168	-1.715577
H	-2.088348	-2.841191	1.663305
H	3.715931	-0.731476	1.748357
H	3.464292	0.828523	0.979445
H	2.498604	-1.872431	-0.213546

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	C16	1.726870
Cl2	C17	1.729553
Cl3	C29	1.720806
Cl4	C29	1.720894
F5	C26	1.337677
F6	C26	1.338089
F7	C26	1.344601
O8	C15	1.346643
O8	C13	1.436387
O9	C14	1.427976
O9	C18	1.328559
O10	C27	1.417142
O10	C19	1.348454
N11	C25	1.327589
N11	C18	1.317732
C12	C14	1.515872
C12	H30	1.092593
C12	H31	1.094133
C12	C13	1.516730
C13	H32	1.090158
C13	H33	1.089624
C14	H34	1.093729
C14	H35	1.087989
C15	C16	1.398017
C15	C17	1.392612
C16	C20	1.379982
C17	C21	1.387554
C18	C22	1.400865
C19	C20	1.392455
C19	C21	1.388681
C20	H36	1.082236
C21	H37	1.080010
C22	H38	1.081589
C22	C24	1.372990
C23	C25	1.383185
C23	C26	1.490783
C23	C24	1.397519
C24	H39	1.081898
C25	H40	1.084308
C27	H42	1.092877
C27	C28	1.494868
C27	H41	1.092145
C28	H43	1.083344
C28	C29	1.323699

Solvation input


CPCM Dielectric	-0.02165606Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-3115.27166323	Eh
Nuclear Repulsion	3787.12542545	Eh
Electronic Energy	-6902.39708868	Eh
One Electron Energy	-11831.04701293	Eh
Two Electron Energy	4928.64992425	Eh
Potential Energy	-6222.95298579	Eh
Kinetic Energy	3107.68132255	Eh
Virial Ratio	2.00244244
Dispersion correction	-0.032563639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.64087	22.79851	0.15764
y	12.86934	-12.77413	0.09522
z	1.57191	-2.26230	-0.69039
μ [Debye]			1.81620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.27166323	Eh
Final Single Point Energy	-3115.30422687
CPCM Dielectric	-0.02165606	Eh
Nuclear Repulsion	3787.12542545	Eh
Dispersion correction	-0.032563639	Eh

Report data

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