flupoxam_CONF260_octanol

Title:	flupoxam_CONF260_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/295260
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF260_octanol
Cl	1.439253	-3.900513	1.149632
F	4.664681	0.052584	-1.401824
F	3.157724	1.551298	-0.935931
F	3.788865	1.378335	1.713968
F	5.473015	1.813587	0.446561
F	5.241737	-0.157058	1.289152
O	2.062887	-0.857019	-1.376044
O	-7.070557	-0.682194	-0.282302
N	-3.018659	-0.250423	-0.108792
N	-4.274756	-0.689418	-0.077942
N	-4.214326	1.457948	-0.690844
N	-6.984852	1.494996	-0.910120
C	-1.949574	-1.134891	0.170828
C	0.192100	-2.069169	-0.435043
C	-0.877914	-1.218867	-0.698532
C	1.343876	-2.071820	-1.407377
C	-2.986253	1.053785	-0.469090
C	-1.996614	-1.917751	1.314804
C	0.140175	-2.833235	0.726857
C	2.772529	-0.655903	-0.186775
C	-1.785983	1.885388	-0.568706
C	-0.947657	-2.773865	1.588056
C	3.775112	0.446184	-0.460286
C	-4.959906	0.366103	-0.435258
C	-1.658140	2.755409	-1.648677
C	-0.791532	1.845050	0.408204
C	4.586769	0.879556	0.772615
C	-0.536346	3.562013	-1.760711
C	0.325264	2.656151	0.292260
C	0.458036	3.510959	-0.794231
C	-6.443396	0.334499	-0.533022
H	-0.866430	-0.629156	-1.606984
H	2.011543	-2.921093	-1.236550
H	0.957333	-2.163243	-2.423097
H	-2.838822	-1.860620	1.991235
H	2.116318	-0.364888	0.642735
H	3.317642	-1.556261	0.121557
H	-0.972602	-3.384463	2.480097
H	-2.429849	2.791864	-2.406942
H	-0.892233	1.196763	1.269236
H	-0.438571	4.229023	-2.607173
H	1.090376	2.624570	1.056569
H	1.332509	4.142056	-0.883959
H	-6.415059	2.302833	-1.102431
H	-7.984149	1.582173	-1.006641

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	1.733616
F2	C23	1.353790
F3	C23	1.352288
F4	C27	1.331006
F5	C27	1.328216
F6	C27	1.330550
O7	C16	1.411984
O7	C20	1.399429
O8	C31	1.220597
N9	C13	1.415420
N9	C17	1.353449
N9	N10	1.330958
N10	C24	1.308140
N11	C24	1.346603
N11	C17	1.311749
N12	C31	1.334965
N12	H45	1.007725
N12	H44	1.007099
C13	C18	1.386998
C13	C15	1.382496
C14	C16	1.507325
C14	C15	1.391894
C14	C19	1.391584
C15	H32	1.083132
C16	H33	1.093721
C16	H34	1.090624
C17	C21	1.463603
C18	C22	1.381271
C18	H35	1.081729
C19	C22	1.388729
C20	C23	1.514786
C20	H36	1.096991
C20	H37	1.096750
C21	C26	1.394601
C21	C25	1.392702
C22	H38	1.081291
C23	C27	1.538390
C24	C31	1.487044
C25	C28	1.386212
C25	H39	1.082511
C26	C29	1.385121
C26	H40	1.082494
C28	C30	1.387619
C28	H41	1.082109
C29	C30	1.388808
C29	H42	1.081925
C30	H43	1.082145

Solvation input


CPCM Dielectric	-0.04458815Eh
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	-2061.57514922	Eh
Nuclear Repulsion	3353.90096931	Eh
Electronic Energy	-5415.47611853	Eh
One Electron Energy	-9504.63015242	Eh
Two Electron Energy	4089.15403389	Eh
Potential Energy	-4116.45829150	Eh
Kinetic Energy	2054.88314228	Eh
Virial Ratio	2.00325664
Dispersion correction	-0.025518565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.87076	35.24311	1.37235
y	6.31117	-5.31651	0.99465
z	-7.26288	7.39526	0.13237
μ [Debye]			4.32120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57514922	Eh
CPCM Dielectric	-0.04458815	Eh
Nuclear Repulsion	3353.90096931	Eh
Dispersion correction	-0.025518565	Eh

Report data

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