fenoxanil_CONF26_octanol

Title:	fenoxanil_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399996
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_CONF26_octanol
Cl	1.226997	-2.469471	-1.832037
Cl	4.046803	2.049714	-1.102358
O	0.248001	-1.982986	0.797572
O	-1.734987	0.131840	2.756610
N	-1.939142	-0.358206	0.558254
N	-1.346141	2.964151	0.904678
C	-2.684726	0.826021	0.169435
C	-2.773677	0.897292	-1.382927
C	-4.074570	0.882607	0.812552
C	-3.688110	-0.177351	-1.961754
C	-1.405676	0.857428	-2.060037
C	-1.468697	-0.572430	1.797742
C	-0.557308	-1.792095	1.951036
C	-1.924693	2.016197	0.607025
C	-1.368468	-3.057018	2.146771
C	1.119917	-1.021585	0.437734
C	1.685690	-1.138442	-0.833920
C	1.486437	0.064236	1.225285
C	2.586298	-0.206097	-1.313003
C	2.384815	1.009929	0.753787
C	2.928101	0.870279	-0.509122
H	-3.226551	1.870174	-1.594468
H	-1.669067	-0.997381	-0.175304
H	-4.602002	-0.053405	0.637648
H	-4.014981	1.040856	1.886417
H	-4.656438	1.696651	0.380081
H	-3.336761	-1.188518	-1.744536
H	-4.713759	-0.091640	-1.605550
H	-3.717166	-0.076616	-3.047469
H	-1.516938	1.121326	-3.112074
H	-0.693412	1.560125	-1.624849
H	-0.953979	-0.136296	-2.035152
H	0.064629	-1.622446	2.835367
H	-0.708513	-3.906445	2.321591
H	-1.995785	-3.273358	1.281565
H	-2.012378	-2.950290	3.019060
H	1.090387	0.199026	2.222376
H	3.007412	-0.318306	-2.302833
H	2.651225	1.847644	1.383405

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	1.725768
Cl2	C21	1.730459
O3	C13	1.419662
O3	C16	1.346853
O4	C12	1.219153
N5	H23	1.009749
N5	C12	1.342960
N5	C7	1.452401
N6	C14	1.149755
C7	C8	1.556541
C7	C14	1.478396
C7	C9	1.532471
C8	C11	1.526923
C8	H22	1.093775
C8	C10	1.525151
C9	H24	1.088529
C9	H26	1.090078
C9	H25	1.087097
C10	H27	1.092286
C10	H29	1.090765
C10	H28	1.089121
C11	H31	1.091097
C11	H32	1.091850
C11	H30	1.090323
C12	C13	1.530265
C13	H33	1.094362
C13	C15	1.515362
C15	H34	1.089784
C15	H36	1.089449
C15	H35	1.090372
C16	C17	1.396731
C16	C18	1.390533
C17	C19	1.381985
C18	C20	1.386985
C18	H37	1.081302
C19	C21	1.386232
C19	H38	1.081523
C20	H39	1.081277
C20	C21	1.381883

Solvation input


CPCM Dielectric	-0.03382731Eh
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	-1762.91595683	Eh
Nuclear Repulsion	2052.36332445	Eh
Electronic Energy	-3815.27928128	Eh
One Electron Energy	-6496.44334916	Eh
Two Electron Energy	2681.16406788	Eh
Potential Energy	-3520.74973716	Eh
Kinetic Energy	1757.83378033	Eh
Virial Ratio	2.00289116
Dispersion correction	-0.024590589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.89318	34.30764	-1.58554
y	-3.54486	1.41402	-2.13084
z	3.05661	-4.23065	-1.17403
μ [Debye]			7.38118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91595683	Eh
Final Single Point Energy	-1762.94054742
CPCM Dielectric	-0.03382731	Eh
Nuclear Repulsion	2052.36332445	Eh
Dispersion correction	-0.024590589	Eh

Report data

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