Pyridalyl_CONF37_octanol

Title:	Pyridalyl_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352030
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_CONF37_octanol
Cl	-2.720348	1.277038	3.020395
Cl	0.284483	3.778077	-0.673823
Cl	3.701117	-0.930806	-2.874233
Cl	4.538804	1.234952	-1.169274
F	1.144645	-4.091346	-0.559052
F	0.257359	-3.997652	1.399464
F	-0.742645	-5.047245	-0.181969
O	-2.222799	3.247316	0.912295
O	-2.863837	0.617005	-1.177612
O	1.755476	-0.489497	1.690233
N	-2.613489	-1.283658	0.075792
C	-4.144355	2.510414	-0.469208
C	-2.886013	3.349859	-0.359279
C	-3.954668	1.012419	-0.343662
C	-1.226568	2.352475	1.055008
C	-1.328122	1.328092	2.000981
C	-0.017360	2.430657	0.367809
C	-2.179762	-0.482041	-0.876432
C	0.836055	0.464454	1.437969
C	-0.331742	0.392134	2.192388
C	1.001221	1.503109	0.531340
C	-1.013668	-0.729205	-1.610326
C	-0.732037	-2.700928	-0.291150
C	-0.290528	-1.859115	-1.312206
C	-1.899806	-2.361373	0.368824
C	-0.016564	-3.951728	0.087941
C	3.056685	-0.374801	1.140349
C	3.093944	-0.857349	-0.272973
C	3.701589	-0.264360	-1.288469
H	-4.875760	2.813166	0.283822
H	-4.583460	2.754688	-1.440969
H	-3.149976	4.402455	-0.464770
H	-2.206855	3.108014	-1.176157
H	-4.862514	0.489528	-0.656777
H	-3.766180	0.726745	0.688602
H	-0.449381	-0.389636	2.931451
H	1.906387	1.632374	-0.043223
H	-0.693620	-0.047628	-2.386062
H	0.608466	-2.072305	-1.874405
H	-2.290481	-2.981120	1.169229
H	3.679395	-1.031377	1.751390
H	3.449115	0.638364	1.255797
H	2.611092	-1.808091	-0.463364

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	1.726298
Cl2	C17	1.729638
Cl3	C29	1.720116
Cl4	C29	1.721358
F5	C26	1.336600
F6	C26	1.340610
F7	C26	1.341716
O8	C15	1.346694
O8	C13	1.437800
O9	C14	1.428894
O9	C18	1.329124
O10	C27	1.417276
O10	C19	1.348701
N11	C25	1.325398
N11	C18	1.318120
C12	C14	1.515167
C12	H30	1.092550
C12	H31	1.093985
C12	C13	1.516633
C13	H32	1.090304
C13	H33	1.089511
C14	H34	1.093453
C14	H35	1.087523
C15	C16	1.398048
C15	C17	1.393032
C16	C20	1.380372
C17	C21	1.387298
C18	C22	1.399809
C19	C21	1.388546
C19	C20	1.392167
C20	H36	1.082228
C21	H37	1.079888
C22	H38	1.081085
C22	C24	1.374228
C23	C25	1.383672
C23	C24	1.395039
C23	C26	1.490004
C24	H39	1.081530
C25	H40	1.085063
C27	H42	1.092627
C27	C28	1.493894
C27	H41	1.091893
C28	H43	1.083192
C28	C29	1.323669

Solvation input


CPCM Dielectric	-0.02181989Eh
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	-3115.27127331	Eh
Nuclear Repulsion	3781.18676757	Eh
Electronic Energy	-6896.45804088	Eh
One Electron Energy	-11819.18775303	Eh
Two Electron Energy	4922.72971216	Eh
Potential Energy	-6222.97313657	Eh
Kinetic Energy	3107.70186326	Eh
Virial Ratio	2.00243569
Dispersion correction	-0.032384486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.32377	22.62234	0.29857
y	12.68606	-12.45155	0.23451
z	1.24778	-1.95162	-0.70384
μ [Debye]			2.03269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.27127331	Eh
Final Single Point Energy	-3115.30365779
CPCM Dielectric	-0.02181989	Eh
Nuclear Repulsion	3781.18676757	Eh
Dispersion correction	-0.032384486	Eh

Report data

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