fenoxanil_CONF46_water

Title:	fenoxanil_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399949
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_CONF46_water
Cl	1.297669	-2.415840	-1.789040
Cl	4.186515	2.049863	-1.010392
O	0.321636	-1.940994	0.843519
O	-1.714416	0.205846	2.707091
N	-1.907118	-0.372211	0.527350
N	-1.301200	2.924829	0.707594
C	-2.683124	0.778008	0.083566
C	-2.776980	0.712267	-1.469393
C	-4.057292	0.849408	0.751354
C	-3.326904	1.993531	-2.082827
C	-3.600790	-0.483564	-1.937792
C	-1.430766	-0.527786	1.771529
C	-0.508219	-1.730424	1.976360
C	-1.914519	1.987315	0.441113
C	-1.309325	-2.998671	2.189083
C	1.203138	-0.982976	0.490066
C	1.770564	-1.098532	-0.780903
C	1.575129	0.095122	1.285096
C	2.689346	-0.177694	-1.247770
C	2.492266	1.029084	0.825865
C	3.043387	0.886712	-0.433313
H	-1.749183	0.583842	-1.826364
H	-1.569701	-0.993005	-0.195081
H	-4.598473	-0.078222	0.578043
H	-3.976014	1.000412	1.823741
H	-4.640889	1.672104	0.341978
H	-3.311298	1.904828	-3.169466
H	-4.360720	2.177537	-1.787918
H	-2.736944	2.873494	-1.824563
H	-3.527600	-0.562739	-3.022265
H	-3.263602	-1.435328	-1.526277
H	-4.656250	-0.367259	-1.691207
H	0.093666	-1.530695	2.867459
H	-1.907941	-3.249409	1.313579
H	-1.978713	-2.873259	3.038889
H	-0.643504	-3.832235	2.409428
H	1.173576	0.229455	2.279865
H	3.113933	-0.288423	-2.236144
H	2.766441	1.859632	1.461246

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	1.724897
Cl2	C21	1.729937
O3	C13	1.419975
O3	C16	1.348990
O4	C12	1.222272
N5	C7	1.456754
N5	C12	1.341304
N5	H23	1.010516
N6	C14	1.151566
C7	C8	1.557181
C7	C14	1.476827
C7	C9	1.529502
C8	C10	1.523271
C8	H22	1.095577
C8	C11	1.525802
C9	H25	1.086012
C9	H26	1.088578
C9	H24	1.087847
C10	H27	1.090365
C10	H28	1.090690
C10	H29	1.090453
C11	H31	1.090365
C11	H30	1.089820
C11	H32	1.090104
C12	C13	1.529505
C13	H33	1.093716
C13	C15	1.515082
C15	H36	1.089357
C15	H34	1.089825
C15	H35	1.089026
C16	C17	1.396670
C16	C18	1.390232
C17	C19	1.382052
C18	C20	1.387198
C18	H37	1.081136
C19	H38	1.081396
C19	C21	1.386234
C20	H39	1.081060
C20	C21	1.381859

Solvation input


CPCM Dielectric	-0.04090201Eh
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	-1762.90694527	Eh
Nuclear Repulsion	2022.50861120	Eh
Electronic Energy	-3785.41555647	Eh
One Electron Energy	-6436.76184968	Eh
Two Electron Energy	2651.34629321	Eh
Potential Energy	-3520.74229017	Eh
Kinetic Energy	1757.83534490	Eh
Virial Ratio	2.00288514
Dispersion correction	-0.022776888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.31369	38.68119	-1.63250
y	-2.07984	-0.21663	-2.29647
z	2.89475	-4.08665	-1.19190
μ [Debye]			7.77619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90694527	Eh
Final Single Point Energy	-1762.92972216
CPCM Dielectric	-0.04090201	Eh
Nuclear Repulsion	2022.5086112	Eh
Dispersion correction	-0.022776888	Eh

Report data

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