fenoxanil_CONF65_octanol

Title:	fenoxanil_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399982
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxanil_CONF65_octanol
Cl	1.188318	-0.624802	-2.080681
Cl	5.998062	0.296062	0.135956
O	0.224707	-0.547424	0.593390
O	-2.733449	0.174806	2.353319
N	-2.276835	-0.064203	0.153383
N	-4.417803	2.560475	0.588465
C	-3.605799	0.243455	-0.342601
C	-3.556493	0.394737	-1.890416
C	-4.638156	-0.808173	0.081082
C	-3.257533	-0.926806	-2.590973
C	-2.583652	1.475985	-2.351656
C	-1.951209	-0.080707	1.452179
C	-0.517299	-0.463200	1.798952
C	-4.039494	1.543344	0.208650
C	-0.498204	-1.783269	2.551602
C	1.550544	-0.347789	0.576842
C	2.162186	-0.360448	-0.679947
C	2.348239	-0.132330	1.694728
C	3.522069	-0.163896	-0.825048
C	3.714198	0.068476	1.561916
C	4.293289	0.051025	0.306640
H	-4.565567	0.703835	-2.177312
H	-1.552229	-0.247531	-0.524392
H	-4.818605	-0.787220	1.152826
H	-5.586286	-0.629405	-0.426206
H	-4.284158	-1.802815	-0.183203
H	-2.274827	-1.325941	-2.333519
H	-3.999919	-1.694134	-2.376723
H	-3.263160	-0.768965	-3.669715
H	-1.540565	1.205149	-2.176787
H	-2.694254	1.627839	-3.425644
H	-2.765584	2.438034	-1.870766
H	-0.134986	0.345676	2.430504
H	-1.068394	-1.699116	3.474906
H	0.518942	-2.069601	2.818261
H	-0.931636	-2.581631	1.948729
H	1.925456	-0.121296	2.689648
H	3.969690	-0.176486	-1.809456
H	4.314075	0.232720	2.446273

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	C17	1.726371
Cl2	C21	1.730730
O3	C13	1.418114
O3	C16	1.340885
O4	C12	1.220344
N5	H23	1.008981
N5	C7	1.451482
N5	C12	1.339095
N6	C14	1.149753
C7	C14	1.477051
C7	C8	1.555972
C7	C9	1.533359
C8	H22	1.093655
C8	C11	1.525863
C8	C10	1.525330
C9	H25	1.090069
C9	H26	1.088335
C9	H24	1.087031
C10	H27	1.091468
C10	H29	1.090243
C10	H28	1.088959
C11	H32	1.090822
C11	H31	1.090295
C11	H30	1.091770
C12	C13	1.524024
C13	C15	1.519680
C13	H33	1.095126
C15	H35	1.089807
C15	H34	1.088434
C15	H36	1.090276
C16	C17	1.397779
C16	C18	1.390111
C17	C19	1.381654
C18	C20	1.387013
C18	H37	1.081080
C19	H38	1.081472
C19	C21	1.386250
C20	H39	1.081164
C20	C21	1.382523

Solvation input


CPCM Dielectric	-0.03372924Eh
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	-1762.91638163	Eh
Nuclear Repulsion	1959.43767388	Eh
Electronic Energy	-3722.35405551	Eh
One Electron Energy	-6310.03233080	Eh
Two Electron Energy	2587.67827529	Eh
Potential Energy	-3520.75747674	Eh
Kinetic Energy	1757.84109511	Eh
Virial Ratio	2.00288723
Dispersion correction	-0.021470758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.00216	37.91296	0.91080
y	-6.20684	4.10300	-2.10384
z	-1.24441	0.10970	-1.13471
μ [Debye]			6.50187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91638163	Eh
Final Single Point Energy	-1762.93785239
CPCM Dielectric	-0.03372924	Eh
Nuclear Repulsion	1959.43767388	Eh
Dispersion correction	-0.021470758	Eh

Report data

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