fenoxanil_CONF65_gas

Title:	fenoxanil_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400017
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_CONF65_gas
Cl	1.052125	-0.703850	-2.070412
Cl	5.890604	0.412365	-0.020044
O	0.180751	-0.674442	0.635070
O	-2.813311	-0.066779	2.379458
N	-2.282417	-0.098588	0.175501
N	-4.362504	2.589518	0.570654
C	-3.586904	0.255715	-0.349216
C	-3.480454	0.411230	-1.893624
C	-4.660235	-0.772840	0.032077
C	-3.161742	-0.907929	-2.593570
C	-2.489173	1.493120	-2.319571
C	-2.004699	-0.208271	1.489823
C	-0.549367	-0.530418	1.840673
C	-4.003575	1.563969	0.196150
C	-0.476705	-1.787288	2.691718
C	1.493698	-0.410459	0.572527
C	2.061421	-0.402278	-0.704213
C	2.317328	-0.148249	1.660368
C	3.406181	-0.151606	-0.893037
C	3.668289	0.109192	1.480560
C	4.209032	0.103108	0.208530
H	-4.476103	0.729970	-2.216115
H	-1.518438	-0.182068	-0.475273
H	-4.859115	-0.754841	1.099474
H	-5.589351	-0.556105	-0.495211
H	-4.331473	-1.774751	-0.237701
H	-2.189286	-1.309836	-2.302798
H	-3.910281	-1.675895	-2.405844
H	-3.128616	-0.748220	-3.671438
H	-1.450978	1.210575	-2.133831
H	-2.576458	1.664885	-3.392320
H	-2.673634	2.443934	-1.820794
H	-0.181254	0.335210	2.405349
H	-1.073047	-1.659251	3.592359
H	0.547509	-2.010243	2.989247
H	-0.862105	-2.647105	2.143612
H	1.923093	-0.145625	2.666835
H	3.820644	-0.150607	-1.891107
H	4.294388	0.309135	2.338414

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	1.725145
Cl2	C21	1.724984
O3	C13	1.416790
O3	C16	1.340682
O4	C12	1.210506
N5	H23	1.007045
N5	C7	1.450015
N5	C12	1.347813
N6	C14	1.149275
C7	C14	1.477351
C7	C8	1.555864
C7	C9	1.534715
C8	H22	1.094035
C8	C11	1.527925
C8	C10	1.526985
C9	H25	1.090075
C9	H26	1.088435
C9	H24	1.085916
C10	H29	1.090139
C10	H28	1.088726
C10	H27	1.091672
C11	H32	1.089427
C11	H31	1.089914
C11	H30	1.091870
C12	C13	1.531295
C13	C15	1.519631
C13	H33	1.097123
C15	H35	1.089609
C15	H34	1.087737
C15	H36	1.090064
C16	C17	1.397298
C16	C18	1.389431
C17	C19	1.380895
C18	C20	1.386976
C18	H37	1.080927
C19	C21	1.386686
C19	H38	1.080705
C20	H39	1.080690
C20	C21	1.382208

Total SCF energy

	Value	Units
Total Energy	-1762.89055003	Eh
Nuclear Repulsion	1965.93607725	Eh
Electronic Energy	-3728.82662728	Eh
One Electron Energy	-6323.28985245	Eh
Two Electron Energy	2594.46322516	Eh
Potential Energy	-3520.78290421	Eh
Kinetic Energy	1757.89235418	Eh
Virial Ratio	2.00284329
Dispersion correction	-0.021670837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.68075	36.51875	0.83800
y	-5.62785	4.22281	-1.40504
z	-0.62105	-0.14335	-0.76440
μ [Debye]			4.58983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89055003	Eh
Final Single Point Energy	-1762.91222087
Nuclear Repulsion	1965.93607725	Eh
Dispersion correction	-0.021670837	Eh

Report data

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