Fenpropathrin_CONF26_gas

Title:	Fenpropathrin_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459355
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF26_gas
O	0.091257	2.382853	-0.232215
O	0.956307	0.498127	-1.065994
O	-2.740907	-2.423030	0.405666
N	-2.417174	4.308422	-1.229125
C	3.156000	0.899992	1.123045
C	3.700988	1.639430	-0.058228
C	2.265614	1.898198	0.386507
C	2.887688	-0.586191	1.042363
C	3.566437	1.296583	2.524827
C	4.667555	2.786032	0.151127
C	3.995726	0.914644	-1.352165
C	1.084452	1.481705	-0.386415
C	-1.163369	2.053923	-0.820138
C	-1.951586	1.136411	0.082826
C	-1.851394	3.327355	-1.038247
C	-2.004229	-0.215824	-0.220281
C	-2.553710	1.624128	1.236105
C	-2.642794	-1.090047	0.650520
C	-3.209139	0.746030	2.082960
C	-3.248574	-0.610491	1.803045
C	-1.731255	-3.080483	-0.241441
C	-0.392203	-2.857774	0.055095
C	-2.096254	-4.030785	-1.182877
C	0.579642	-3.591424	-0.605881
C	-1.113307	-4.765921	-1.827731
C	0.226987	-4.547655	-1.546961
H	2.115281	2.837360	0.907235
H	2.098759	-0.864864	1.744095
H	2.588770	-0.937157	0.060341
H	3.787883	-1.130787	1.334103
H	4.524072	0.842004	2.786262
H	3.662807	2.371413	2.662654
H	2.827514	0.944881	3.246503
H	4.677995	3.433855	-0.726764
H	4.423382	3.411528	1.007158
H	5.682555	2.410157	0.294399
H	3.956629	1.612818	-2.190025
H	5.007396	0.505710	-1.316799
H	3.313543	0.103137	-1.579471
H	-1.019239	1.582866	-1.797365
H	-1.529242	-0.585843	-1.119280
H	-2.522297	2.680766	1.469216
H	-3.688237	1.118538	2.978250
H	-3.749888	-1.300797	2.468489
H	-0.104450	-2.114648	0.787248
H	-3.143883	-4.190735	-1.401067
H	1.621839	-3.412261	-0.376447
H	-1.400259	-5.508306	-2.560548
H	0.991217	-5.117751	-2.057452

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	C13	1.424056
O1	C12	1.349919
O2	C12	1.202362
O3	C18	1.358832
O3	C21	1.367622
N4	C15	1.148492
C5	C8	1.512363
C5	C9	1.513518
C5	C7	1.526987
C5	C6	1.496391
C6	C10	1.514192
C6	C7	1.524811
C6	C11	1.512104
C7	H27	1.084335
C7	C12	1.471740
C8	H29	1.084849
C8	H28	1.092014
C8	H30	1.091810
C9	H33	1.091108
C9	H32	1.087908
C9	H31	1.091813
C10	H36	1.091803
C10	H34	1.091089
C10	H35	1.087959
C11	H39	1.084244
C11	H38	1.091766
C11	H37	1.091323
C13	H40	1.094368
C13	C15	1.463755
C13	C14	1.509456
C14	C16	1.386789
C14	C17	1.389415
C16	H41	1.082001
C16	C18	1.389362
C17	H42	1.082502
C17	C19	1.384849
C18	C20	1.387536
C19	H43	1.081592
C19	C20	1.385661
C20	H44	1.081968
C21	C22	1.389458
C21	C23	1.386578
C22	C24	1.385501
C22	H45	1.082167
C23	H46	1.081997
C23	C25	1.386523
C24	H47	1.082088
C24	C26	1.387218
C25	H48	1.081895
C25	C26	1.386672
C26	H49	1.081507

Total SCF energy

	Value	Units
Total Energy	-1132.67515742	Eh
Nuclear Repulsion	2293.91643225	Eh
Electronic Energy	-3426.59158967	Eh
One Electron Energy	-6096.27920218	Eh
Two Electron Energy	2669.68761252	Eh
Potential Energy	-2260.40666042	Eh
Kinetic Energy	1127.73150301	Eh
Virial Ratio	2.00438372
Dispersion correction	-0.025900993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.00214	-30.63920	1.36294
y	-1.16140	0.23944	-0.92196
z	6.34652	-5.64299	0.70353
μ [Debye]			4.54873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67515742	Eh
Final Single Point Energy	-1132.70105841
Nuclear Repulsion	2293.91643225	Eh
Dispersion correction	-0.025900993	Eh

Report data

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