fenoxanil_CONF47_gas

Title:	fenoxanil_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400023
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_CONF47_gas
Cl	1.791500	-2.500678	-1.672439
Cl	4.425944	2.057347	-0.619153
O	0.357383	-1.937698	0.716493
O	-1.967187	-0.115937	2.641614
N	-1.848967	-0.386896	0.391277
N	-1.436047	2.916883	0.951595
C	-2.633289	0.777714	0.006664
C	-2.584553	0.872388	-1.546099
C	-4.063298	0.703231	0.547584
C	-3.181395	2.168441	-2.082759
C	-3.249017	-0.328247	-2.217154
C	-1.509411	-0.672419	1.670009
C	-0.507457	-1.819725	1.829147
C	-1.968065	1.978368	0.555101
C	-1.241949	-3.140379	1.970828
C	1.273679	-0.973873	0.485868
C	2.057624	-1.133325	-0.659591
C	1.473975	0.153498	1.273823
C	3.027871	-0.210353	-0.998292
C	2.441286	1.089174	0.935194
C	3.217528	0.901754	-0.192711
H	-1.519959	0.870819	-1.811468
H	-1.319804	-0.834839	-0.340272
H	-4.539779	-0.214692	0.207586
H	-4.069113	0.711746	1.633215
H	-4.650280	1.551800	0.199593
H	-3.038282	2.215227	-3.162216
H	-4.254737	2.229366	-1.899080
H	-2.711591	3.052551	-1.653710
H	-3.059906	-0.296965	-3.289933
H	-2.881886	-1.288934	-1.854792
H	-4.330619	-0.315903	-2.080377
H	0.059411	-1.621625	2.745621
H	-0.536884	-3.952140	2.143351
H	-1.821153	-3.370452	1.076724
H	-1.923225	-3.092814	2.818600
H	0.877590	0.340043	2.156741
H	3.625591	-0.358087	-1.886645
H	2.574216	1.965183	1.553598

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	1.722306
Cl2	C21	1.725548
O3	C13	1.414166
O3	C16	1.349720
O4	C12	1.209648
N5	C7	1.455818
N5	C12	1.353506
N5	H23	1.007884
N6	C14	1.149374
C7	C9	1.530708
C7	C8	1.556410
C7	C14	1.478133
C8	H22	1.097171
C8	C10	1.524460
C8	C11	1.527531
C9	H26	1.088905
C9	H25	1.085680
C9	H24	1.088676
C10	H27	1.089907
C10	H28	1.090648
C10	H29	1.089243
C11	H30	1.089769
C11	H32	1.090286
C11	H31	1.090418
C12	C13	1.531518
C13	H33	1.095677
C13	C15	1.517788
C15	H34	1.088961
C15	H35	1.089877
C15	H36	1.088631
C16	C17	1.397165
C16	C18	1.389949
C17	C19	1.381295
C18	C20	1.387750
C18	H37	1.081674
C19	H38	1.080863
C19	C21	1.386258
C20	H39	1.080503
C20	C21	1.381972

Total SCF energy

	Value	Units
Total Energy	-1762.89020408	Eh
Nuclear Repulsion	2011.32246089	Eh
Electronic Energy	-3774.21266497	Eh
One Electron Energy	-6414.41357333	Eh
Two Electron Energy	2640.20090836	Eh
Potential Energy	-3520.78604770	Eh
Kinetic Energy	1757.89584361	Eh
Virial Ratio	2.00284110
Dispersion correction	-0.022472800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.93525	39.97905	-0.95620
y	-1.19906	-0.11709	-1.31615
z	-0.39061	-0.56169	-0.95230
μ [Debye]			4.79143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89020408	Eh
Final Single Point Energy	-1762.91267688
Nuclear Repulsion	2011.32246089	Eh
Dispersion correction	-0.022472800	Eh

Report data

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