fenoxanil_CONF30_gas

Title:	fenoxanil_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400032
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_CONF30_gas
Cl	1.960919	-1.769128	-1.642299
Cl	3.980041	2.703537	0.543678
O	0.377779	-1.910080	0.718221
O	-2.627561	-0.649100	2.117215
N	-1.767042	-0.444034	0.032667
N	-2.851873	2.602010	1.205887
C	-2.666167	0.582148	-0.456975
C	-2.077662	1.179906	-1.767983
C	-4.085319	0.037000	-0.663635
C	-1.928685	0.138544	-2.876377
C	-0.751594	1.904333	-1.547811
C	-1.803190	-0.948986	1.284096
C	-0.728430	-1.994557	1.596897
C	-2.752637	1.685381	0.519739
C	-1.306924	-3.391307	1.461647
C	1.176384	-0.824624	0.755096
C	2.031066	-0.647338	-0.335251
C	1.189601	0.129458	1.765076
C	2.899508	0.425592	-0.401616
C	2.050693	1.214182	1.702481
C	2.905848	1.356025	0.625391
H	-2.814277	1.917255	-2.100212
H	-1.064923	-0.781650	-0.604163
H	-4.515199	-0.275997	0.284749
H	-4.729729	0.802211	-1.096180
H	-4.068196	-0.822527	-1.331486
H	-1.129423	-0.579753	-2.676457
H	-2.844189	-0.418864	-3.067718
H	-1.658589	0.639986	-3.805459
H	-0.419225	2.354568	-2.483281
H	-0.831906	2.702136	-0.811352
H	0.040258	1.228766	-1.219886
H	-0.421637	-1.839939	2.636873
H	-0.562638	-4.139386	1.730910
H	-1.639402	-3.586766	0.442188
H	-2.159424	-3.499899	2.129245
H	0.523506	0.055629	2.613542
H	3.552791	0.538233	-1.255114
H	2.042537	1.949184	2.494529

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	1.723864
Cl2	C21	1.725212
O3	C13	1.415241
O3	C16	1.348089
O4	C12	1.209796
N5	H23	1.006235
N5	C12	1.349947
N5	C7	1.449560
N6	C14	1.149285
C7	C14	1.475998
C7	C9	1.534238
C7	C8	1.556404
C8	C10	1.528125
C8	H22	1.093920
C8	C11	1.526999
C9	H24	1.087288
C9	H25	1.089912
C9	H26	1.088625
C10	H29	1.089766
C10	H28	1.088790
C10	H27	1.093041
C11	H31	1.088720
C11	H32	1.091309
C11	H30	1.090085
C12	C13	1.531722
C13	H33	1.095253
C13	C15	1.517847
C15	H35	1.089974
C15	H36	1.088226
C15	H34	1.089076
C16	C17	1.396699
C16	C18	1.389427
C17	C19	1.381946
C18	H37	1.081216
C18	C20	1.386371
C19	C21	1.385817
C19	H38	1.080706
C20	C21	1.382582
C20	H39	1.080571

Total SCF energy

	Value	Units
Total Energy	-1762.88887740	Eh
Nuclear Repulsion	2052.35300633	Eh
Electronic Energy	-3815.24188373	Eh
One Electron Energy	-6496.23827754	Eh
Two Electron Energy	2680.99639381	Eh
Potential Energy	-3520.78999750	Eh
Kinetic Energy	1757.90112010	Eh
Virial Ratio	2.00283734
Dispersion correction	-0.024639088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.05659	30.25857	0.20198
y	-6.04986	4.79475	-1.25512
z	-7.63096	6.33026	-1.30070
μ [Debye]			4.62296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.8888774	Eh
Final Single Point Energy	-1762.91351649
Nuclear Repulsion	2052.35300633	Eh
Dispersion correction	-0.024639088	Eh

Report data

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