fenoxanil_CONF37_gas

Title:	fenoxanil_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400030
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_CONF37_gas
Cl	1.844032	-2.682989	-1.578345
Cl	4.660186	1.803938	-0.699530
O	0.307990	-1.865492	0.671054
O	-1.908851	0.015420	2.669682
N	-1.909063	-0.309497	0.422612
N	-1.589239	3.029783	0.852866
C	-2.756882	0.815574	0.056290
C	-2.813680	0.865707	-1.498415
C	-4.145797	0.708691	0.691102
C	-3.489568	2.124703	-2.028975
C	-3.478932	-0.374993	-2.091556
C	-1.501295	-0.562786	1.688057
C	-0.497162	-1.711003	1.823386
C	-2.104401	2.056091	0.524522
C	-1.230994	-3.022149	2.039440
C	1.287393	-0.970674	0.424897
C	2.120347	-1.253204	-0.660123
C	1.511567	0.195038	1.147495
C	3.153888	-0.405745	-1.008405
C	2.547585	1.051471	0.802630
C	3.366025	0.746999	-0.268065
H	-1.769800	0.891421	-1.834212
H	-1.411804	-0.765901	-0.325910
H	-4.610164	-0.234686	0.409045
H	-4.081671	0.750042	1.774062
H	-4.784481	1.525792	0.359866
H	-3.417504	2.145719	-3.116253
H	-4.550405	2.153300	-1.778020
H	-3.026422	3.036385	-1.654484
H	-4.548099	-0.396248	-1.880790
H	-3.365317	-0.366235	-3.175225
H	-3.053361	-1.312176	-1.732420
H	0.119540	-1.491863	2.701941
H	-0.521991	-3.832353	2.202618
H	-1.852863	-3.275412	1.180997
H	-1.871011	-2.945159	2.916576
H	0.883637	0.471986	1.983506
H	3.787786	-0.646645	-1.849724
H	2.701698	1.957123	1.371567

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	1.721559
Cl2	C21	1.725727
O3	C13	1.414216
O3	C16	1.349267
O4	C12	1.209964
N5	C7	1.455601
N5	C12	1.353433
N5	H23	1.007897
N6	C14	1.149468
C7	C9	1.530848
C7	C8	1.556550
C7	C14	1.477787
C8	H22	1.096862
C8	C10	1.524267
C8	C11	1.527649
C9	H26	1.088710
C9	H25	1.085645
C9	H24	1.088647
C10	H27	1.089866
C10	H28	1.090491
C10	H29	1.088996
C11	H31	1.089644
C11	H30	1.089951
C11	H32	1.090138
C12	C13	1.531339
C13	H33	1.095538
C13	C15	1.517990
C15	H34	1.088918
C15	H36	1.088539
C15	H35	1.089857
C16	C17	1.396748
C16	C18	1.389707
C17	C19	1.381193
C18	H37	1.081624
C18	C20	1.387711
C19	H38	1.080591
C19	C21	1.386335
C20	C21	1.381642
C20	H39	1.080577

Total SCF energy

	Value	Units
Total Energy	-1762.89060933	Eh
Nuclear Repulsion	1993.79088461	Eh
Electronic Energy	-3756.68149394	Eh
One Electron Energy	-6379.31910011	Eh
Two Electron Energy	2622.63760616	Eh
Potential Energy	-3520.79042883	Eh
Kinetic Energy	1757.89981950	Eh
Virial Ratio	2.00283906
Dispersion correction	-0.021928691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.99037	41.96208	-1.02829
y	-0.07790	-1.28107	-1.35897
z	0.48010	-1.38106	-0.90096
μ [Debye]			4.89975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89060933	Eh
Final Single Point Energy	-1762.91253802
Nuclear Repulsion	1993.79088461	Eh
Dispersion correction	-0.021928691	Eh

Report data

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