fenhexamid_CONF11_octanol

Title:	fenhexamid_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437613
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
fenhexamid_CONF11_octanol
Cl	1.304430	-1.671923	1.090000
Cl	4.205566	-0.943634	0.206737
O	-1.016634	-0.956205	-0.978735
O	4.475703	1.887054	-0.712790
N	-0.712840	0.509632	0.691313
C	-2.902266	-0.562515	0.498670
C	-3.626112	0.776114	0.722932
C	-3.719967	-1.391894	-0.500859
C	-3.885952	1.531139	-0.574539
C	-4.050686	-0.660232	-1.799000
C	-4.713532	0.686500	-1.535886
C	-2.796500	-1.324155	1.826034
C	-1.477236	-0.358098	-0.023259
C	0.610892	0.823319	0.342222
C	1.635237	-0.112374	0.458174
C	0.928881	2.098790	-0.106884
C	2.936563	0.220888	0.094751
C	2.222090	2.445302	-0.438684
C	3.244145	1.505738	-0.355788
H	-3.093940	1.409935	1.438174
H	-4.585115	0.550308	1.201146
H	-4.658481	-1.655944	-0.001515
H	-3.215087	-2.337048	-0.712558
H	-2.936353	1.809327	-1.046144
H	-4.402199	2.468752	-0.354396
H	-4.708963	-1.288581	-2.404713
H	-3.145224	-0.511091	-2.391612
H	-5.707902	0.526939	-1.104607
H	-4.866882	1.220974	-2.476817
H	-2.271607	-0.750845	2.591963
H	-3.795983	-1.541045	2.207022
H	-2.275394	-2.275614	1.703429
H	-1.135990	1.053890	1.427201
H	0.138114	2.832209	-0.197842
H	2.451694	3.444962	-0.783873
H	5.118799	1.172384	-0.618395

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	C15	1.714885
Cl2	C17	1.725984
O3	C13	1.217711
O4	C19	1.337755
O4	H36	0.966041
N5	C14	1.404468
N5	C13	1.359364
N5	H33	1.008367
C6	C8	1.534784
C6	C12	1.534007
C6	C7	1.538237
C6	C13	1.531309
C7	H20	1.093850
C7	H21	1.095155
C7	C9	1.523486
C8	H22	1.095388
C8	H23	1.092262
C8	C10	1.526393
C9	H25	1.092745
C9	H24	1.096147
C9	C11	1.523972
C10	H26	1.093179
C10	H27	1.092380
C10	C11	1.523903
C11	H28	1.095551
C11	H29	1.092945
C12	H32	1.091722
C12	H31	1.091402
C12	H30	1.091258
C14	C16	1.389115
C14	C15	1.392210
C15	C17	1.391614
C16	H34	1.082354
C16	C18	1.379330
C17	C19	1.395862
C18	C19	1.390773
C18	H35	1.082217

Solvation input


CPCM Dielectric	-0.02751645Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1669.48063644	Eh
Nuclear Repulsion	1758.77887683	Eh
Electronic Energy	-3428.25951327	Eh
One Electron Energy	-5786.64190734	Eh
Two Electron Energy	2358.38239406	Eh
Potential Energy	-3334.29687894	Eh
Kinetic Energy	1664.81624250	Eh
Virial Ratio	2.00280175
Dispersion correction	-0.018963754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.21328	47.44466	-0.76862
y	9.11558	-7.45049	1.66510
z	-3.64599	4.98423	1.33824
μ [Debye]			5.77062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.48063644	Eh
Final Single Point Energy	-1669.4996002
CPCM Dielectric	-0.02751645	Eh
Nuclear Repulsion	1758.77887683	Eh
Dispersion correction	-0.018963754	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License