picolinafen_CONF5_octanol

Title:	picolinafen_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358060
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_CONF5_octanol
H	2.924468	1.730622	1.577668
C	2.348311	1.854475	0.669520
C	1.609130	3.006057	0.425866
C	1.581030	4.088709	1.458973
C	0.869295	3.134391	-0.741010
C	0.893628	2.111390	-1.678179
C	1.642465	0.966990	-1.459894
H	1.673207	0.184945	-2.206989
C	2.360293	0.848266	-0.278600
O	3.175965	-0.228497	-0.033752
F	2.727952	4.159630	2.143644
F	0.606221	3.890651	2.358548
F	1.369512	5.294560	0.922594
H	0.329563	2.212686	-2.595460
C	0.900782	-2.903175	0.019747
C	2.669517	-1.476919	0.035127
C	3.585766	-2.515984	0.213447
C	3.080999	-3.793916	0.301333
H	3.751997	-4.630473	0.443115
C	1.707592	-4.007393	0.200133
H	1.292421	-5.002698	0.257502
H	0.284276	4.022040	-0.940021
O	-1.094243	-4.178706	-0.077738
N	-1.241094	-1.910179	-0.299900
F	-6.579758	-0.743522	-0.991979
C	-5.282269	-1.048491	-0.822402
C	-4.896502	-2.371579	-0.807782
H	-5.629268	-3.158167	-0.933889
C	-3.558504	-2.695605	-0.632039
H	-3.276469	-3.735340	-0.627946
C	-2.609379	-1.685516	-0.471331
C	-3.030504	-0.353958	-0.493923
C	-4.363776	-0.028668	-0.669188
H	-4.678201	1.006762	-0.683834
H	4.646161	-2.314620	0.281617
C	-0.583535	-3.071615	-0.120699
H	-0.653338	-1.083967	-0.289413
N	1.379445	-1.660680	-0.051219
H	-2.305963	0.442963	-0.372775

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	1.082603
C2	C9	1.382582
C2	C3	1.389927
C3	C4	1.496741
C3	C5	1.387597
C4	F11	1.337623
C4	F13	1.336607
C4	F12	1.341162
C5	C6	1.387591
C5	H22	1.081561
C6	C7	1.384939
C6	H14	1.081589
C7	H8	1.081984
C7	C9	1.387382
C9	O10	1.372840
O10	C16	1.348996
C15	C20	1.379413
C15	N38	1.333397
C15	C36	1.500431
C16	C17	1.396770
C16	N38	1.305952
C17	C18	1.376817
C17	H35	1.081495
C18	H19	1.081743
C18	C20	1.393578
C20	H21	1.079949
O23	C36	1.219967
N24	C31	1.397164
N24	H37	1.013999
N24	C36	1.346637
F25	C26	1.343592
C26	C33	1.380993
C26	C27	1.378257
C27	C29	1.387846
C27	H28	1.082391
C29	C31	1.395330
C29	H30	1.077316
C31	C32	1.396747
C32	H39	1.083845
C32	C33	1.383527
C33	H34	1.082217

Solvation input


CPCM Dielectric	-0.02665002Eh
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	-1390.78027855	Eh
Nuclear Repulsion	2338.54249094	Eh
Electronic Energy	-3729.32276949	Eh
One Electron Energy	-6552.86717726	Eh
Two Electron Energy	2823.54440777	Eh
Potential Energy	-2776.24884804	Eh
Kinetic Energy	1385.46856949	Eh
Virial Ratio	2.00383387
Dispersion correction	-0.017424224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53220	1.33754	1.86974
y	-21.22625	21.33411	0.10786
z	-10.08912	9.19569	-0.89343
μ [Debye]			5.27432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.78027855	Eh
Final Single Point Energy	-1390.79770278
CPCM Dielectric	-0.02665002	Eh
Nuclear Repulsion	2338.54249094	Eh
Dispersion correction	-0.017424224	Eh

Report data

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