fenoxanil_CONF9_octanol

Title:	fenoxanil_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399978
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_CONF9_octanol
Cl	1.602893	-2.520730	-1.707138
Cl	4.109547	2.153008	-0.842167
O	0.328988	-2.012583	0.787172
O	-1.981231	-0.085616	2.618677
N	-1.877551	-0.462311	0.392321
N	-2.027946	2.877705	1.072667
C	-2.763089	0.611169	-0.026005
C	-2.598131	0.786358	-1.562227
C	-4.212622	0.313389	0.363925
C	-1.169994	1.142478	-1.963366
C	-3.573284	1.803081	-2.139270
C	-1.538980	-0.707205	1.666682
C	-0.559355	-1.860983	1.882203
C	-2.338016	1.864902	0.625408
C	-1.307965	-3.170436	2.035531
C	1.194642	-1.023399	0.495949
C	1.893302	-1.145124	-0.707745
C	1.429122	0.098444	1.283221
C	2.793487	-0.182310	-1.121968
C	2.325744	1.074957	0.874845
C	2.999329	0.931590	-0.323151
H	-2.845354	-0.196071	-1.980246
H	-1.503842	-1.052500	-0.337452
H	-4.566952	-0.548222	-0.202505
H	-4.292543	0.088154	1.424876
H	-4.865041	1.158602	0.154516
H	-1.085729	1.133913	-3.050465
H	-0.893527	2.142752	-1.624751
H	-0.423888	0.444828	-1.582091
H	-3.436693	2.793468	-1.699798
H	-3.402186	1.899731	-3.211828
H	-4.614609	1.512862	-2.007651
H	-0.007830	-1.650115	2.803918
H	-0.613155	-3.981516	2.252009
H	-1.869323	-3.420782	1.134802
H	-2.008176	-3.100296	2.867010
H	0.924799	0.241686	2.229265
H	3.317273	-0.299275	-2.060840
H	2.487442	1.940762	1.502000

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	1.724939
Cl2	C21	1.730267
O3	C16	1.346348
O3	C13	1.418178
O4	C12	1.219940
N5	H23	1.010223
N5	C12	1.341119
N5	C7	1.453112
N6	C14	1.149763
C7	C9	1.530315
C7	C8	1.554953
C7	C14	1.475423
C8	C11	1.522376
C8	H22	1.095913
C8	C10	1.525552
C9	H26	1.088066
C9	H24	1.090306
C9	H25	1.087536
C10	H28	1.091624
C10	H27	1.090394
C10	H29	1.090303
C11	H30	1.092089
C11	H32	1.088994
C11	H31	1.090411
C12	C13	1.528829
C13	C15	1.516111
C13	H33	1.094625
C15	H34	1.089713
C15	H35	1.090463
C15	H36	1.089299
C16	C18	1.390435
C16	C17	1.397076
C17	C19	1.381638
C18	C20	1.387184
C18	H37	1.081600
C19	H38	1.081440
C19	C21	1.386093
C20	H39	1.081244
C20	C21	1.381834

Solvation input


CPCM Dielectric	-0.03466421Eh
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	-1762.91748536	Eh
Nuclear Repulsion	2034.85199395	Eh
Electronic Energy	-3797.76947931	Eh
One Electron Energy	-6461.21238729	Eh
Two Electron Energy	2663.44290798	Eh
Potential Energy	-3520.76693768	Eh
Kinetic Energy	1757.84945232	Eh
Virial Ratio	2.00288309
Dispersion correction	-0.023840603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.67405	34.67492	-0.99913
y	-0.04852	-2.14202	-2.19054
z	0.39402	-1.89904	-1.50503
μ [Debye]			7.21701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91748536	Eh
Final Single Point Energy	-1762.94132597
CPCM Dielectric	-0.03466421	Eh
Nuclear Repulsion	2034.85199395	Eh
Dispersion correction	-0.023840603	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License