fenoxanil_CONF43_octanol

Title:	fenoxanil_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399990
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_CONF43_octanol
Cl	1.678060	-2.439842	-1.698536
Cl	4.180307	2.228371	-0.790981
O	0.356617	-1.924708	0.769071
O	-1.841222	0.044018	2.654173
N	-1.912687	-0.413297	0.437198
N	-1.303757	2.867171	0.747541
C	-2.681686	0.751478	0.019308
C	-2.737450	0.742782	-1.536869
C	-4.072271	0.790950	0.655318
C	-3.279534	2.042430	-2.118281
C	-3.538761	-0.442109	-2.067903
C	-1.487326	-0.620637	1.695565
C	-0.519409	-1.792255	1.877290
C	-1.918332	1.946018	0.437828
C	-1.273607	-3.100210	2.009556
C	1.226515	-0.934809	0.491536
C	1.947122	-1.059432	-0.699077
C	1.448942	0.187372	1.282093
C	2.859000	-0.100344	-1.095396
C	2.355071	1.161897	0.889451
C	3.053094	1.014033	-0.293664
H	-1.699991	0.635250	-1.873562
H	-1.507234	-0.972276	-0.300812
H	-4.018511	0.921173	1.732569
H	-4.658856	1.613482	0.248844
H	-4.595758	-0.141792	0.451910
H	-4.324519	2.207513	-1.852917
H	-2.707662	2.916808	-1.805976
H	-3.226698	1.999109	-3.206480
H	-3.433385	-0.488928	-3.152258
H	-3.206766	-1.403754	-1.674230
H	-4.602786	-0.340735	-1.850661
H	0.044963	-1.603955	2.796098
H	-1.839519	-3.332577	1.107007
H	-1.970667	-3.042000	2.844898
H	-0.581858	-3.918375	2.209018
H	0.931402	0.330966	2.220621
H	3.403885	-0.221392	-2.021723
H	2.506925	2.028105	1.518650

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	1.725353
Cl2	C21	1.729899
O3	C13	1.418843
O3	C16	1.346718
O4	C12	1.218991
N5	C7	1.456946
N5	C12	1.344399
N5	H23	1.010697
N6	C14	1.149847
C7	C8	1.557200
C7	C14	1.478105
C7	C9	1.529638
C8	H22	1.096014
C8	C10	1.523476
C8	C11	1.525799
C9	H24	1.086424
C9	H25	1.088973
C9	H26	1.088770
C10	H29	1.090342
C10	H27	1.090717
C10	H28	1.090463
C11	H30	1.090469
C11	H32	1.090697
C11	H31	1.090853
C12	C13	1.530548
C13	H33	1.094614
C13	C15	1.515604
C15	H36	1.089815
C15	H34	1.090342
C15	H35	1.089531
C16	C17	1.397270
C16	C18	1.390591
C17	C19	1.381463
C18	C20	1.387421
C18	H37	1.081343
C19	H38	1.081496
C19	C21	1.386464
C20	H39	1.081327
C20	C21	1.381615

Solvation input


CPCM Dielectric	-0.03308751Eh
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	-1762.91563117	Eh
Nuclear Repulsion	2018.68811739	Eh
Electronic Energy	-3781.60374856	Eh
One Electron Energy	-6429.12962889	Eh
Two Electron Energy	2647.52588033	Eh
Potential Energy	-3520.75337938	Eh
Kinetic Energy	1757.83774821	Eh
Virial Ratio	2.00288871
Dispersion correction	-0.022725964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.17871	39.60989	-1.56882
y	-2.41324	0.35053	-2.06270
z	0.99198	-2.22873	-1.23676
μ [Debye]			7.29877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91563117	Eh
Final Single Point Energy	-1762.93835713
CPCM Dielectric	-0.03308751	Eh
Nuclear Repulsion	2018.68811739	Eh
Dispersion correction	-0.022725964	Eh

Report data

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