fenoxanil_CONF31_gas

Title:	fenoxanil_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400031
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_CONF31_gas
Cl	0.728243	-2.020635	-1.904740
Cl	3.897351	2.203326	-0.913247
O	0.398414	-2.113981	0.938502
O	-1.605198	0.066827	2.759491
N	-1.766161	-0.497669	0.560839
N	-0.546272	2.651056	0.461627
C	-2.311771	0.749346	0.044118
C	-2.446887	0.585117	-1.497860
C	-3.636419	1.116326	0.714876
C	-2.829040	1.882147	-2.200718
C	-3.423647	-0.526261	-1.876149
C	-1.335757	-0.666207	1.837363
C	-0.470236	-1.914975	2.042581
C	-1.324780	1.821537	0.295889
C	-1.316009	-3.165696	2.182614
C	1.210997	-1.094245	0.578553
C	1.486694	-0.950226	-0.780612
C	1.766034	-0.179658	1.464194
C	2.319757	0.049630	-1.246379
C	2.588614	0.836895	1.008558
C	2.868991	0.943156	-0.341412
H	-1.450951	0.299630	-1.858230
H	-1.376874	-1.117399	-0.134020
H	-3.497189	1.298896	1.775969
H	-4.057191	2.015777	0.268273
H	-4.348593	0.300981	0.598070
H	-3.840531	2.200762	-1.944809
H	-2.145839	2.698903	-1.970051
H	-2.803869	1.732324	-3.280169
H	-3.385980	-0.693719	-2.952520
H	-3.202039	-1.479136	-1.395156
H	-4.451634	-0.261442	-1.627017
H	0.092068	-1.759037	2.968738
H	-1.998432	-3.057103	3.024246
H	-0.684158	-4.033517	2.367274
H	-1.904798	-3.354748	1.285303
H	1.557962	-0.238268	2.523431
H	2.519908	0.139312	-2.304529
H	2.999432	1.549568	1.708761

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	1.727625
Cl2	C21	1.724108
O3	C16	1.352670
O3	C13	1.418854
O4	C12	1.208411
N5	H23	1.009177
N5	C7	1.455932
N5	C12	1.357633
N6	C14	1.149628
C7	C8	1.556574
C7	C9	1.529471
C7	C14	1.478896
C8	C10	1.523922
C8	H22	1.096931
C8	C11	1.527195
C9	H26	1.088863
C9	H24	1.085650
C9	H25	1.088814
C10	H29	1.090089
C10	H27	1.090926
C10	H28	1.089523
C11	H31	1.090154
C11	H30	1.089970
C11	H32	1.090391
C12	C13	1.533187
C13	H33	1.094655
C13	C15	1.516326
C15	H35	1.089242
C15	H34	1.088962
C15	H36	1.089762
C16	C17	1.394303
C16	C18	1.388847
C17	C19	1.382261
C18	H37	1.081070
C18	C20	1.384782
C19	C21	1.385284
C19	H38	1.080641
C20	H39	1.080259
C20	C21	1.382867

Total SCF energy

	Value	Units
Total Energy	-1762.88721665	Eh
Nuclear Repulsion	2074.93570451	Eh
Electronic Energy	-3837.82292116	Eh
One Electron Energy	-6541.93662429	Eh
Two Electron Energy	2704.11370313	Eh
Potential Energy	-3520.78900384	Eh
Kinetic Energy	1757.90178720	Eh
Virial Ratio	2.00283601
Dispersion correction	-0.025039017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.14308	35.09578	-1.04730
y	-3.52714	2.16676	-1.36037
z	2.98251	-3.51973	-0.53722
μ [Debye]			4.57245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.88721665	Eh
Final Single Point Energy	-1762.91225567
Nuclear Repulsion	2074.93570451	Eh
Dispersion correction	-0.025039017	Eh

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