flupoxam_CONF62_octanol

Title:	flupoxam_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371757
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_CONF62_octanol
Cl	1.262664	-4.075559	1.626899
F	3.709778	1.981180	0.500543
F	3.929203	-0.095076	1.113372
F	4.814859	-0.810717	-1.287395
F	5.848234	0.940815	-0.589873
F	4.352725	1.120832	-2.131784
O	1.972498	-0.688075	-1.126555
O	-6.737509	1.449730	-1.376255
N	-2.909869	-0.251790	0.005811
N	-4.123824	-0.694841	-0.310101
N	-4.031176	1.522654	-0.545579
N	-6.784337	-0.791373	-1.050443
C	-1.898674	-1.166202	0.386892
C	0.368511	-1.958293	0.196131
C	-0.642849	-1.089609	-0.194628
C	1.752640	-1.874488	-0.400786
C	-2.864458	1.095419	-0.126241
C	-2.192230	-2.134556	1.332940
C	0.055039	-2.933247	1.139909
C	2.153914	0.479836	-0.375530
C	-1.716597	1.951601	0.181165
C	-1.207906	-3.033157	1.700306
C	3.594260	0.702835	0.068739
C	-4.764235	0.399272	-0.636264
C	-0.991940	1.798398	1.361664
C	-1.384625	2.974258	-0.705213
C	4.671730	0.480932	-1.009120
C	0.060532	2.655278	1.643984
C	-0.325827	3.822718	-0.421246
C	0.400548	3.662772	0.751054
C	-6.191549	0.406173	-1.057679
H	-0.451663	-0.351932	-0.962664
H	2.499668	-2.016816	0.384524
H	1.893277	-2.692183	-1.112003
H	-3.174018	-2.190161	1.783294
H	1.857790	1.320515	-1.005842
H	1.527961	0.516764	0.523670
H	-1.422569	-3.799671	2.432197
H	-1.257826	1.026715	2.072760
H	-1.952171	3.100567	-1.618274
H	0.615332	2.536519	2.565471
H	-0.069322	4.610151	-1.117853
H	1.224484	4.328474	0.973059
H	-6.296959	-1.624177	-0.762970
H	-7.754443	-0.874106	-1.310502

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	1.732165
F2	C23	1.354240
F3	C23	1.356505
F4	C27	1.329015
F5	C27	1.330948
F6	C27	1.331019
O7	C20	1.400345
O7	C16	1.408067
O8	C31	1.220071
N9	C17	1.354427
N9	C13	1.415587
N9	N10	1.330331
N10	C24	1.309042
N11	C17	1.311337
N11	C24	1.344465
N12	H44	1.006847
N12	H45	1.007760
N12	C31	1.336251
C13	C15	1.386048
C13	C18	1.385241
C14	C19	1.392665
C14	C16	1.509684
C14	C15	1.389300
C15	H32	1.081942
C16	H34	1.092810
C16	H33	1.093170
C17	C21	1.464627
C18	H35	1.081581
C18	C22	1.382510
C19	C22	1.385300
C20	H37	1.096240
C20	C23	1.523713
C20	H36	1.091661
C21	C25	1.393620
C21	C26	1.393448
C22	H38	1.081336
C23	C27	1.540118
C24	C31	1.488242
C25	H39	1.082519
C25	C28	1.386234
C26	C29	1.386209
C26	H40	1.082471
C28	H41	1.082148
C28	C30	1.388517
C29	H42	1.082177
C29	C30	1.388341
C30	H43	1.082273

Solvation input


CPCM Dielectric	-0.04438025Eh
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	-2061.57497212	Eh
Nuclear Repulsion	3361.61145110	Eh
Electronic Energy	-5423.18642322	Eh
One Electron Energy	-9519.47276026	Eh
Two Electron Energy	4096.28633704	Eh
Potential Energy	-4116.43617354	Eh
Kinetic Energy	2054.86120142	Eh
Virial Ratio	2.00326726
Dispersion correction	-0.026235496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.86374	35.77397	0.91023
y	6.17465	-8.14472	-1.97007
z	2.74377	-1.50600	1.23777
μ [Debye]			6.35030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57497212	Eh
Final Single Point Energy	-2061.60120762
CPCM Dielectric	-0.04438025	Eh
Nuclear Repulsion	3361.6114511	Eh
Dispersion correction	-0.026235496	Eh

Report data

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