fenoxanil_CONF33_water

Title:	fenoxanil_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399957
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_CONF33_water
Cl	1.374019	-2.339571	-1.806065
Cl	4.057047	2.225612	-0.884564
O	0.361134	-1.981577	0.835348
O	-1.736163	0.104548	2.690030
N	-1.875830	-0.426183	0.493324
N	-1.148450	2.837311	0.738347
C	-2.598370	0.756938	0.045850
C	-2.645405	0.716711	-1.509763
C	-3.988542	0.866676	0.673681
C	-3.132800	2.024522	-2.119544
C	-3.492878	-0.444762	-2.020242
C	-1.431733	-0.610002	1.746274
C	-0.510201	-1.814883	1.945133
C	-1.793846	1.930309	0.443005
C	-1.307994	-3.094954	2.086901
C	1.210992	-0.982667	0.516816
C	1.786322	-1.035334	-0.754733
C	1.539506	0.082815	1.347502
C	2.666398	-0.062412	-1.189874
C	2.413653	1.070838	0.918712
C	2.970066	0.993098	-0.343962
H	-1.611762	0.559520	-1.836951
H	-1.521681	-1.034905	-0.231934
H	-4.554893	-0.040474	0.472230
H	-3.934731	1.002380	1.750225
H	-4.531788	1.713281	0.257169
H	-4.167063	2.241736	-1.850560
H	-2.519553	2.879039	-1.833093
H	-3.090509	1.949503	-3.206106
H	-4.551806	-0.295514	-1.807146
H	-3.385778	-0.514454	-3.102733
H	-3.200024	-1.411133	-1.608638
H	0.059244	-1.639596	2.862319
H	-0.644404	-3.932063	2.300526
H	-1.875143	-3.318523	1.183515
H	-2.006748	-3.002970	2.917211
H	1.134326	0.165125	2.346611
H	3.097888	-0.125168	-2.179393
H	2.653087	1.891287	1.580646

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	1.725203
Cl2	C21	1.729991
O3	C13	1.420787
O3	C16	1.349645
O4	C12	1.222266
N5	C7	1.456733
N5	C12	1.341974
N5	H23	1.010922
N6	C14	1.151701
C7	C8	1.556844
C7	C14	1.477089
C7	C9	1.529311
C8	H22	1.095527
C8	C10	1.523075
C8	C11	1.525719
C9	H25	1.086397
C9	H26	1.088733
C9	H24	1.088236
C10	H29	1.089969
C10	H27	1.090520
C10	H28	1.090103
C11	H31	1.090006
C11	H30	1.090419
C11	H32	1.090438
C12	C13	1.529871
C13	H33	1.093720
C13	C15	1.514976
C15	H34	1.089375
C15	H35	1.089838
C15	H36	1.089097
C16	C17	1.396644
C16	C18	1.390400
C17	C19	1.382193
C18	C20	1.387149
C18	H37	1.081279
C19	H38	1.081328
C19	C21	1.386320
C20	H39	1.081028
C20	C21	1.382022

Solvation input


CPCM Dielectric	-0.04059519Eh
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	-1762.90637089	Eh
Nuclear Repulsion	2033.16274995	Eh
Electronic Energy	-3796.06912084	Eh
One Electron Energy	-6458.15364191	Eh
Two Electron Energy	2662.08452107	Eh
Potential Energy	-3520.73818330	Eh
Kinetic Energy	1757.83181241	Eh
Virial Ratio	2.00288683
Dispersion correction	-0.023209067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.54968	37.91074	-1.63894
y	-2.66068	0.42397	-2.23671
z	1.90604	-3.17543	-1.26938
μ [Debye]			7.75157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90637089	Eh
Final Single Point Energy	-1762.92957996
CPCM Dielectric	-0.04059519	Eh
Nuclear Repulsion	2033.16274995	Eh
Dispersion correction	-0.023209067	Eh

Report data

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