Fenpropathrin_CONF647_water

Title:	Fenpropathrin_CONF647_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412724
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF647_water
O	0.125252	2.809860	-0.245517
O	1.522768	1.344604	0.684404
O	-2.992207	-2.238722	0.815025
N	-0.771940	2.183804	2.971020
C	3.790895	3.320372	-0.232725
C	3.574203	2.470832	-1.440852
C	2.365738	3.098638	-0.741450
C	4.255138	2.717087	1.072958
C	4.315645	4.732426	-0.383876
C	3.873984	3.018209	-2.819282
C	3.801213	0.977626	-1.394560
C	1.366225	2.307932	-0.024819
C	-0.961088	2.140754	0.360898
C	-1.226353	0.754769	-0.196472
C	-0.818938	2.142572	1.822668
C	-1.922581	-0.173197	0.565209
C	-0.848883	0.441640	-1.496818
C	-2.247360	-1.409094	0.023576
C	-1.170044	-0.803277	-2.017972
C	-1.873784	-1.736289	-1.272770
C	-2.839692	-3.601968	0.728816
C	-1.585884	-4.199609	0.702404
C	-3.994965	-4.369616	0.738607
C	-1.499191	-5.584109	0.678170
C	-3.892334	-5.753831	0.726880
C	-2.647232	-6.366231	0.690961
H	1.939517	3.946255	-1.266028
H	5.346652	2.744055	1.109100
H	3.888994	3.309444	1.914036
H	3.951834	1.688323	1.239664
H	5.403767	4.726341	-0.474166
H	3.912232	5.256744	-1.247635
H	4.063922	5.321651	0.499705
H	4.937988	2.921300	-3.044731
H	3.325934	2.451352	-3.574130
H	3.600741	4.064425	-2.940389
H	4.827492	0.762970	-1.701281
H	3.653839	0.519882	-0.421041
H	3.139582	0.472030	-2.101056
H	-1.826233	2.773383	0.142814
H	-2.230077	0.047941	1.580514
H	-0.312740	1.150216	-2.113706
H	-0.875654	-1.048187	-3.029657
H	-2.128120	-2.695310	-1.704742
H	-0.684908	-3.599011	0.705721
H	-4.964270	-3.887892	0.762612
H	-0.523960	-6.052459	0.656846
H	-4.793473	-6.352828	0.739299
H	-2.570926	-7.445210	0.676967

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.356707
O1	C13	1.412649
O2	C12	1.206443
O3	C21	1.374457
O3	C18	1.367286
N4	C15	1.150053
C5	C7	1.529392
C5	C9	1.513970
C5	C8	1.511384
C5	C6	1.492731
C6	C11	1.511073
C6	C7	1.530912
C6	C10	1.513129
C7	H27	1.084113
C7	C12	1.462123
C8	H30	1.085421
C8	H28	1.092445
C8	H29	1.091953
C9	H33	1.091451
C9	H31	1.091879
C9	H32	1.087994
C10	H34	1.091935
C10	H36	1.088070
C10	H35	1.091550
C11	H38	1.085812
C11	H37	1.092430
C11	H39	1.092025
C13	H40	1.093735
C13	C15	1.468667
C13	C14	1.517228
C14	C17	1.389760
C14	C16	1.387808
C16	H41	1.083651
C16	C18	1.387908
C17	C19	1.387287
C17	H42	1.081702
C18	C20	1.388211
C19	C20	1.386033
C19	H43	1.081736
C20	H44	1.082131
C21	C23	1.387096
C21	C22	1.389211
C22	H45	1.082814
C22	C24	1.387423
C23	C25	1.388064
C23	H46	1.082676
C24	H47	1.082073
C24	C26	1.389200
C25	H48	1.082129
C25	C26	1.388021
C26	H49	1.081764

Solvation input


CPCM Dielectric	-0.03685326Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68305654	Eh
Nuclear Repulsion	2207.96184022	Eh
Electronic Energy	-3340.64489676	Eh
One Electron Energy	-5925.56697896	Eh
Two Electron Energy	2584.92208220	Eh
Potential Energy	-2260.32046644	Eh
Kinetic Energy	1127.63740991	Eh
Virial Ratio	2.00447453
Dispersion correction	-0.023968879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.33526	-28.76920	0.56606
y	10.31682	-10.05778	0.25904
z	-12.77850	9.75983	-3.01868
μ [Debye]			7.83432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68305654	Eh
Final Single Point Energy	-1132.70702541
CPCM Dielectric	-0.03685326	Eh
Nuclear Repulsion	2207.96184022	Eh
Dispersion correction	-0.023968879	Eh

Report data

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