flupoxam_CONF311_octanol

Title:	flupoxam_CONF311_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371821
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_CONF311_octanol
Cl	2.063237	-2.924720	-0.975183
F	3.793752	1.171990	2.516410
F	5.340192	-0.295260	2.989994
F	5.265924	-1.108930	0.318426
F	5.845975	0.926964	0.726907
F	3.907657	0.514888	-0.097504
O	2.177934	-0.892193	1.541596
O	-6.163419	-0.325768	2.239630
N	-2.997225	0.017636	-0.303408
N	-3.855166	-0.322130	0.655873
N	-4.666178	1.374620	-0.548587
N	-6.945911	1.437942	1.047260
C	-1.794486	-0.709867	-0.467442
C	0.209007	-1.621451	0.509840
C	-0.983624	-0.924027	0.635634
C	1.105409	-1.797491	1.696500
C	-3.486262	1.053484	-1.024391
C	-1.439669	-1.197135	-1.714092
C	0.571234	-2.077934	-0.756417
C	3.234158	-1.120778	2.423278
C	-2.812439	1.725154	-2.136695
C	-0.244568	-1.880751	-1.858367
C	4.277803	-0.048612	2.187590
C	-4.843442	0.514785	0.472273
C	-1.453958	2.036262	-2.089779
C	-3.565724	2.091805	-3.250612
C	4.826468	0.070951	0.751286
C	-0.857278	2.692915	-3.154468
C	-2.961963	2.743547	-4.314278
C	-1.606855	3.041895	-4.270028
C	-6.047216	0.496816	1.345101
H	-1.272330	-0.536525	1.604795
H	0.553052	-1.593774	2.620787
H	1.468043	-2.830614	1.758473
H	-2.083753	-1.056926	-2.571724
H	2.924580	-1.054368	3.476030
H	3.687830	-2.110228	2.281760
H	0.040914	-2.262099	-2.829101
H	-0.860272	1.788853	-1.219044
H	-4.621733	1.857295	-3.288861
H	0.196007	2.936966	-3.108902
H	-3.551636	3.016979	-5.179581
H	-1.136192	3.550323	-5.101597
H	-6.789807	2.096646	0.301234
H	-7.798127	1.512886	1.580030

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	1.729444
F2	C23	1.353624
F3	C23	1.354015
F4	C27	1.331393
F5	C27	1.331445
F6	C27	1.327305
O7	C20	1.394713
O7	C16	1.412044
O8	C31	1.220791
N9	N10	1.331061
N9	C17	1.353497
N9	C13	1.415185
N10	C24	1.307985
N11	C17	1.312143
N11	C24	1.346437
N12	H44	1.007380
N12	H45	1.007836
N12	C31	1.334946
C13	C15	1.385691
C13	C18	1.384724
C14	C15	1.387297
C14	C16	1.497561
C14	C19	1.393912
C15	H32	1.082951
C16	H34	1.096671
C16	H33	1.095858
C17	C21	1.463693
C18	H35	1.081682
C18	C22	1.384346
C19	C22	1.385174
C20	H36	1.099334
C20	H37	1.097660
C20	C23	1.514689
C21	C26	1.393801
C21	C25	1.394439
C22	H38	1.081319
C23	C27	1.542173
C24	C31	1.487018
C25	C28	1.385923
C25	H39	1.082522
C26	C29	1.385886
C26	H40	1.082411
C28	H41	1.082149
C28	C30	1.388570
C29	C30	1.388268
C29	H42	1.082233
C30	H43	1.082372

Solvation input


CPCM Dielectric	-0.04521032Eh
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	-2061.57707699	Eh
Nuclear Repulsion	3254.30418924	Eh
Electronic Energy	-5315.88126623	Eh
One Electron Energy	-9306.72285057	Eh
Two Electron Energy	3990.84158434	Eh
Potential Energy	-4116.45575938	Eh
Kinetic Energy	2054.87868240	Eh
Virial Ratio	2.00325975
Dispersion correction	-0.022500902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.97997	43.02676	0.04679
y	7.76511	-7.21750	0.54761
z	-13.22426	11.45037	-1.77390
μ [Debye]			4.72034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57707699	Eh
Final Single Point Energy	-2061.59957789
CPCM Dielectric	-0.04521032	Eh
Nuclear Repulsion	3254.30418924	Eh
Dispersion correction	-0.022500902	Eh

Report data

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