fenoxanil_CONF93_water

Title:	fenoxanil_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399940
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_CONF93_water
Cl	1.080287	-1.194568	-1.991684
Cl	5.188856	1.652405	-0.028290
O	0.390648	-1.618686	0.762754
O	-2.633199	-0.489037	2.268673
N	-1.897638	-0.445199	0.133824
N	-3.827530	2.284738	0.948466
C	-3.045113	0.218176	-0.462865
C	-2.600123	0.773438	-1.845643
C	-4.226836	-0.747900	-0.583845
C	-1.480611	1.802683	-1.726030
C	-3.760672	1.347741	-2.645877
C	-1.783836	-0.755925	1.427615
C	-0.512009	-1.482315	1.854584
C	-3.454642	1.359499	0.373908
C	-0.839085	-2.864829	2.385509
C	1.483011	-0.832506	0.654449
C	1.942185	-0.558905	-0.635354
C	2.205995	-0.326849	1.728928
C	3.079049	0.197475	-0.857122
C	3.342861	0.437483	1.523206
C	3.770008	0.698617	0.233156
H	-2.218703	-0.099671	-2.386929
H	-1.171514	-0.742041	-0.502208
H	-5.126899	-0.240672	-0.925145
H	-3.976230	-1.529757	-1.300775
H	-4.447116	-1.212690	0.375018
H	-0.633184	1.451365	-1.137343
H	-1.103476	2.047767	-2.718725
H	-1.836948	2.730656	-1.275133
H	-3.385098	1.745740	-3.588632
H	-4.513122	0.599331	-2.888824
H	-4.252371	2.168556	-2.119636
H	-0.080371	-0.879948	2.656854
H	0.068975	-3.356463	2.732085
H	-1.303807	-3.485091	1.618661
H	-1.521718	-2.792218	3.229690
H	1.908418	-0.536946	2.747250
H	3.410408	0.394746	-1.867393
H	3.890482	0.815410	2.375299

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	1.728169
Cl2	C21	1.729507
O3	C13	1.423193
O3	C16	1.350210
O4	C12	1.224755
N5	C7	1.453548
N5	C12	1.335439
N5	H23	1.009905
N6	C14	1.151186
C7	C8	1.555123
C7	C14	1.473269
C7	C9	1.531146
C8	C10	1.525438
C8	C11	1.522193
C8	H22	1.095806
C9	H25	1.089996
C9	H24	1.088062
C9	H26	1.088104
C10	H29	1.091521
C10	H28	1.089835
C10	H27	1.090004
C11	H30	1.090067
C11	H32	1.091987
C11	H31	1.088725
C12	C13	1.525611
C13	H33	1.092151
C13	C15	1.516643
C15	H35	1.090297
C15	H34	1.089216
C15	H36	1.088072
C16	C17	1.396170
C16	C18	1.390288
C17	C19	1.383384
C18	H37	1.081514
C18	C20	1.385276
C19	H38	1.081370
C19	C21	1.384657
C20	C21	1.383790
C20	H39	1.081101

Solvation input


CPCM Dielectric	-0.04139590Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1762.90655501	Eh
Nuclear Repulsion	1993.94899625	Eh
Electronic Energy	-3756.85555126	Eh
One Electron Energy	-6379.09713015	Eh
Two Electron Energy	2622.24157889	Eh
Potential Energy	-3520.73482596	Eh
Kinetic Energy	1757.82827095	Eh
Virial Ratio	2.00288895
Dispersion correction	-0.022334066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.53810	34.79772	1.25961
y	-3.22602	1.34389	-1.88213
z	-2.08538	0.51992	-1.56546
μ [Debye]			6.99789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90655501	Eh
Final Single Point Energy	-1762.92888907
CPCM Dielectric	-0.0413959	Eh
Nuclear Repulsion	1993.94899625	Eh
Dispersion correction	-0.022334066	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License