halauxifen_CONF10_gas

Title:	halauxifen_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377837
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9Cl2FN2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
halauxifen_CONF10_gas
Cl	-4.931968	-0.729115	-0.110320
Cl	5.316399	1.224363	-0.349491
F	1.615959	-2.075500	0.290144
O	4.205790	-1.466390	0.151993
O	-2.744379	3.037274	0.247780
O	-4.456439	1.889713	1.097516
N	-1.294797	0.859545	0.117435
N	-2.966018	-2.799404	-0.835734
C	0.931772	0.131175	-0.216137
C	-0.516693	-0.171235	-0.188158
C	1.929864	-0.807351	0.004599
C	-1.043073	-1.413499	-0.505965
C	1.344104	1.443895	-0.455072
C	-2.425122	-1.608082	-0.487509
C	3.285930	-0.498977	-0.033549
C	-2.605946	0.701547	0.152091
C	2.679379	1.789048	-0.500096
C	-3.224634	-0.509960	-0.125763
C	3.646739	0.818799	-0.285764
C	-3.388169	1.915497	0.554649
C	4.624559	-1.640111	1.496268
H	-0.406634	-2.233999	-0.802162
H	0.584890	2.197987	-0.606992
H	2.975164	2.809549	-0.697499
H	-2.370082	-3.603696	-0.893416
H	-3.937582	-2.972313	-0.653438
H	3.799864	-1.955394	2.140419
H	5.064929	-0.727480	1.905456
H	5.382186	-2.420491	1.490619
H	-3.282724	3.777421	0.557068

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	C18	1.721411
Cl2	C19	1.719392
F3	C11	1.337264
O4	C15	1.347760
O4	C21	1.418669
O5	C20	1.329292
O5	H30	0.966070
O6	C20	1.198570
N7	C10	1.327155
N7	C16	1.321089
N8	H26	1.003527
N8	H25	1.002673
N8	C14	1.353912
C9	C13	1.396546
C9	C11	1.387711
C9	C10	1.479961
C10	C12	1.386109
C11	C15	1.391210
C12	C14	1.395802
C12	H22	1.079818
C13	H23	1.080805
C13	C17	1.379897
C14	C18	1.405685
C15	C19	1.389363
C16	C18	1.388426
C16	C20	1.499200
C17	H24	1.080685
C17	C19	1.386761
C21	H29	1.087669
C21	H28	1.092820
C21	H27	1.092912

Total SCF energy

	Value	Units
Total Energy	-1856.33959890	Eh
Nuclear Repulsion	1886.86154779	Eh
Electronic Energy	-3743.20114670	Eh
One Electron Energy	-6301.80177296	Eh
Two Electron Energy	2558.60062626	Eh
Potential Energy	-3707.77017250	Eh
Kinetic Energy	1851.43057359	Eh
Virial Ratio	2.00265148
Dispersion correction	-0.013524482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.13510	-5.03578	0.09932
y	-3.55631	2.72627	-0.83004
z	2.67827	-2.69765	-0.01938
μ [Debye]			2.12541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3395989	Eh
Final Single Point Energy	-1856.35312339
Nuclear Repulsion	1886.86154779	Eh
Dispersion correction	-0.013524482	Eh

Report data

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