halauxifen_CONF1_octanol

Title:	halauxifen_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377834
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_CONF1_octanol
Cl	-4.919049	-0.758703	-0.182122
Cl	5.320232	1.176405	-0.194550
F	1.444309	-1.724503	1.117297
O	4.128053	-1.131387	1.080110
O	-2.926866	3.030165	0.120452
O	-4.478305	1.831210	1.186885
N	-1.328724	0.919302	0.149193
N	-2.874361	-2.800739	-0.819094
C	0.919757	0.200454	-0.129983
C	-0.527130	-0.105989	-0.121449
C	1.855681	-0.627098	0.468985
C	-1.002688	-1.365683	-0.432258
C	1.379146	1.376348	-0.719309
C	-2.382159	-1.602929	-0.462457
C	3.221679	-0.356913	0.467090
C	-2.637473	0.714303	0.152712
C	2.725945	1.685319	-0.739397
C	-3.212341	-0.513773	-0.132504
C	3.636811	0.814586	-0.162326
C	-3.463156	1.900855	0.544645
C	4.184032	-2.517008	0.744525
H	-0.327733	-2.169298	-0.695247
H	0.669093	2.052152	-1.175684
H	3.069073	2.593213	-1.215406
H	-2.250549	-3.584122	-0.908214
H	-3.847999	-3.017964	-0.698899
H	5.225211	-2.820356	0.841357
H	3.864416	-2.703269	-0.282648
H	3.584055	-3.120916	1.426815
H	-3.462245	3.779900	0.423320

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	1.724907
Cl2	C19	1.722167
F3	C11	1.339341
O4	C15	1.340566
O4	C21	1.426778
O5	C20	1.320185
O5	H30	0.969774
O6	C20	1.203266
N7	C16	1.324712
N7	C10	1.329294
N8	H25	1.005372
N8	H26	1.004791
N8	C14	1.343206
C9	C13	1.393223
C9	C11	1.385481
C9	C10	1.479007
C10	C12	1.381878
C11	C15	1.392463
C12	H22	1.081908
C12	C14	1.400049
C13	H23	1.081279
C13	C17	1.381931
C14	C18	1.408663
C15	C19	1.393165
C16	C18	1.385638
C16	C20	1.497755
C17	H24	1.081015
C17	C19	1.385952
C21	H27	1.088784
C21	H28	1.091756
C21	H29	1.090961

Solvation input


CPCM Dielectric	-0.03302038Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.36145149	Eh
Nuclear Repulsion	1887.51610265	Eh
Electronic Energy	-3743.87755414	Eh
One Electron Energy	-6303.72252188	Eh
Two Electron Energy	2559.84496775	Eh
Potential Energy	-3707.74175149	Eh
Kinetic Energy	1851.38030000	Eh
Virial Ratio	2.00269051
Dispersion correction	-0.013605362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.26971	-4.20639	0.06332
y	-7.37547	5.28002	-2.09545
z	-3.05643	1.62566	-1.43077
μ [Debye]			6.45137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.36145149	Eh
Final Single Point Energy	-1856.37505685
CPCM Dielectric	-0.03302038	Eh
Nuclear Repulsion	1887.51610265	Eh
Dispersion correction	-0.013605362	Eh

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