flupoxam_CONF4_octanol

Title:	flupoxam_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371799
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF4_octanol
Cl	1.376795	-4.307168	0.050345
F	3.977726	-0.426801	-0.826022
F	3.905064	1.746709	-0.820056
F	4.348019	1.620066	1.976891
F	5.890828	0.885103	0.663759
F	4.661453	-0.503170	1.746811
O	1.877232	-0.138172	1.431152
O	-6.900923	-0.491971	0.700931
N	-2.918288	-0.282758	-0.123554
N	-4.152906	-0.647570	0.213730
N	-4.099259	1.523998	-0.303473
N	-6.836575	1.718913	0.202712
C	-1.871375	-1.235071	-0.083806
C	0.372016	-1.840344	0.549638
C	-0.666053	-0.916969	0.521646
C	1.696078	-1.514026	1.195520
C	-2.891807	1.030637	-0.449230
C	-2.087979	-2.486517	-0.637029
C	0.136011	-3.097453	-0.000727
C	2.178841	0.657340	0.318805
C	-1.725753	1.782848	-0.918972
C	-1.077366	-3.428056	-0.580964
C	3.657017	0.649837	-0.064756
C	-4.830213	0.464806	0.093596
C	-0.898976	1.289726	-1.926938
C	-1.475735	3.040580	-0.374577
C	4.655902	0.662223	1.107652
C	0.171177	2.047891	-2.376559
C	-0.399225	3.790138	-0.822514
C	0.427107	3.295021	-1.822248
C	-6.292145	0.510883	0.363345
H	-0.536028	0.052051	0.985366
H	1.750014	-1.995215	2.175317
H	2.507963	-1.938225	0.599162
H	-3.031123	-2.733000	-1.105042
H	1.607571	0.382002	-0.575762
H	1.902126	1.681023	0.576895
H	-1.234396	-4.413138	-0.998342
H	-1.096856	0.325126	-2.377046
H	-2.119054	3.429949	0.403914
H	0.804383	1.663519	-3.165477
H	-0.207758	4.763300	-0.389770
H	1.264441	3.883355	-2.174573
H	-6.286417	2.510389	-0.088924
H	-7.823777	1.855685	0.352257

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	C19	1.733656
F2	C23	1.357030
F3	C23	1.354671
F4	C27	1.329598
F5	C27	1.331074
F6	C27	1.329171
O7	C20	1.400401
O7	C16	1.407591
O8	C31	1.220775
N9	C13	1.415806
N9	N10	1.330838
N9	C17	1.353430
N10	C24	1.307883
N11	C24	1.346791
N11	C17	1.312475
N12	H44	1.007055
N12	C31	1.334745
N12	H45	1.007789
C13	C15	1.385843
C13	C18	1.385312
C14	C16	1.508903
C14	C19	1.392452
C14	C15	1.389601
C15	H32	1.082101
C16	H33	1.092911
C16	H34	1.093044
C17	C21	1.464978
C18	H35	1.081347
C18	C22	1.382381
C19	C22	1.385012
C20	H37	1.091379
C20	H36	1.096545
C20	C23	1.527148
C21	C26	1.393113
C21	C25	1.393817
C22	H38	1.081318
C23	C27	1.540281
C24	C31	1.487324
C25	H39	1.082685
C25	C28	1.386435
C26	C29	1.386131
C26	H40	1.082366
C28	H41	1.082166
C28	C30	1.388558
C29	H42	1.082114
C29	C30	1.388320
C30	H43	1.082311

Solvation input


CPCM Dielectric	-0.04235443Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-2061.57508273	Eh
Nuclear Repulsion	3357.51475432	Eh
Electronic Energy	-5419.08983705	Eh
One Electron Energy	-9511.45017928	Eh
Two Electron Energy	4092.36034223	Eh
Potential Energy	-4116.43241883	Eh
Kinetic Energy	2054.85733610	Eh
Virial Ratio	2.00326920
Dispersion correction	-0.026100133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.93916	36.02901	1.08985
y	11.60771	-9.76696	1.84075
z	-8.17338	6.95033	-1.22305
μ [Debye]			6.26333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57508273	Eh
Final Single Point Energy	-2061.60118287
CPCM Dielectric	-0.04235443	Eh
Nuclear Repulsion	3357.51475432	Eh
Dispersion correction	-0.026100133	Eh

Report data

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