fenoxanil_CONF27_octanol

Title:	fenoxanil_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399995
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_CONF27_octanol
Cl	1.983576	-2.130773	-1.724092
Cl	4.233345	2.348064	0.218312
O	0.315299	-1.991450	0.585953
O	-2.394674	-0.252304	1.984874
N	-1.883545	-0.588398	-0.200439
N	-4.971969	0.894797	0.428681
C	-2.738821	0.395872	-0.839182
C	-2.016088	1.755220	-1.060028
C	-3.228004	-0.202672	-2.166014
C	-0.791590	1.599244	-1.954925
C	-1.625784	2.444775	0.240652
C	-1.759353	-0.822699	1.115112
C	-0.788149	-1.949714	1.476477
C	-3.956987	0.641587	-0.048031
C	-1.485220	-3.293743	1.394997
C	1.185163	-0.963609	0.569906
C	2.076231	-0.914475	-0.504853
C	1.257866	0.037249	1.531685
C	3.015847	0.092895	-0.619767
C	2.193111	1.056068	1.425275
C	3.065988	1.077917	0.354221
H	-2.741114	2.390983	-1.578775
H	-1.325505	-1.139597	-0.837366
H	-3.842096	-1.084619	-1.987848
H	-3.817719	0.526112	-2.719746
H	-2.383921	-0.500263	-2.787369
H	-0.035231	0.955549	-1.500557
H	-1.030908	1.199914	-2.940279
H	-0.330083	2.574922	-2.111817
H	-2.473546	2.599489	0.908880
H	-0.857318	1.891259	0.781961
H	-1.210407	3.428395	0.017065
H	-0.457063	-1.782155	2.505608
H	-0.814217	-4.088523	1.720224
H	-1.823827	-3.513200	0.382025
H	-2.352553	-3.299793	2.054335
H	0.593798	0.048641	2.384864
H	3.692222	0.109233	-1.463576
H	2.228037	1.824611	2.185197

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	1.724677
Cl2	C21	1.730453
O3	C13	1.418581
O3	C16	1.346617
O4	C12	1.218798
N5	H23	1.010398
N5	C12	1.342012
N5	C7	1.451991
N6	C14	1.149590
C7	C9	1.535590
C7	C14	1.473168
C7	C8	1.555295
C8	H22	1.094968
C8	C11	1.523021
C8	C10	1.524652
C9	H25	1.088811
C9	H26	1.089550
C9	H24	1.089350
C10	H28	1.089798
C10	H27	1.092187
C10	H29	1.090666
C11	H32	1.090888
C11	H30	1.090489
C11	H31	1.090842
C12	C13	1.531008
C13	H33	1.093986
C13	C15	1.516232
C15	H35	1.090380
C15	H36	1.089509
C15	H34	1.089813
C16	C17	1.396969
C16	C18	1.389972
C17	C19	1.382345
C18	H37	1.081217
C18	C20	1.387083
C19	H38	1.081556
C19	C21	1.386158
C20	H39	1.081369
C20	C21	1.381864

Solvation input


CPCM Dielectric	-0.03630192Eh
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	-1762.91458139	Eh
Nuclear Repulsion	2044.17070195	Eh
Electronic Energy	-3807.08528334	Eh
One Electron Energy	-6479.36810839	Eh
Two Electron Energy	2672.28282506	Eh
Potential Energy	-3520.75790679	Eh
Kinetic Energy	1757.84332540	Eh
Virial Ratio	2.00288493
Dispersion correction	-0.024849596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.42726	27.88795	1.46069
y	2.13049	-3.03385	-0.90335
z	-2.48493	0.85364	-1.63129
μ [Debye]			6.02077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91458139	Eh
Final Single Point Energy	-1762.93943098
CPCM Dielectric	-0.03630192	Eh
Nuclear Repulsion	2044.17070195	Eh
Dispersion correction	-0.024849596	Eh

Report data

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