Phenothrin_RS_CONF213_gas

Title:	Phenothrin_RS_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462041
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF213_gas
O	-1.499301	2.258833	0.163681
O	-0.541254	0.434321	1.027887
O	3.645443	0.789344	-1.569881
C	-2.820716	-1.090653	-0.446277
C	-3.395880	-0.807345	0.907643
C	-2.754836	0.321078	0.103014
C	-3.798945	-1.291958	-1.579945
C	-1.582785	-1.941791	-0.586381
C	-2.814901	-1.337015	2.154810
C	-1.482456	0.962648	0.494082
C	-3.494193	-1.902418	3.156716
C	-2.773331	-2.410571	4.370694
C	-4.980578	-2.094151	3.200535
C	-0.296300	3.006056	0.361791
C	0.668024	2.767613	-0.765141
C	1.731769	1.890111	-0.606010
C	0.467996	3.394291	-1.991092
C	2.573642	1.622915	-1.678260
C	1.324864	3.138468	-3.048394
C	2.374570	2.245007	-2.901728
C	3.547777	-0.384795	-0.881199
C	2.384224	-1.143995	-0.841841
C	4.700120	-0.833079	-0.249654
C	2.385439	-2.351998	-0.161850
C	4.688065	-2.047205	0.417876
C	3.531445	-2.811381	0.469308
H	-4.476565	-0.719769	0.918546
H	-3.459505	1.015791	-0.338794
H	-3.342818	-1.039943	-2.539069
H	-4.691195	-0.675078	-1.465332
H	-4.121641	-2.333611	-1.627741
H	-0.873393	-1.822267	0.226435
H	-1.063677	-1.707607	-1.518254
H	-1.872118	-2.993415	-0.627111
H	-1.740588	-1.262382	2.262828
H	-3.128965	-1.912592	5.276492
H	-1.697757	-2.254018	4.304257
H	-2.949436	-3.479661	4.514950
H	-5.226869	-3.152102	3.317888
H	-5.499768	-1.737562	2.314298
H	-5.409793	-1.580183	4.063895
H	0.153116	2.771052	1.327742
H	-0.618075	4.047106	0.380375
H	1.885322	1.399599	0.346425
H	-0.358990	4.081908	-2.117979
H	1.172258	3.629742	-4.000171
H	3.043084	2.030270	-3.724967
H	1.480556	-0.800715	-1.327652
H	5.597835	-0.230228	-0.290186
H	1.475950	-2.937590	-0.130559
H	5.589228	-2.392824	0.907096
H	3.523103	-3.755544	0.996572

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	C10	1.337738
O1	C14	1.429965
O2	C10	1.204134
O3	C18	1.362110
O3	C21	1.364707
C4	C6	1.516260
C4	C7	1.510847
C4	C5	1.498058
C4	C8	1.508820
C5	C9	1.474284
C5	H27	1.084282
C5	C6	1.526992
C6	H28	1.083688
C6	C10	1.477666
C7	H29	1.091550
C7	H30	1.090774
C7	H31	1.091539
C8	H33	1.092109
C8	H32	1.085446
C8	H34	1.091460
C9	H35	1.082306
C9	C11	1.336014
C11	C13	1.499341
C11	C12	1.500535
C12	H38	1.093058
C12	H37	1.088936
C12	H36	1.093128
C13	H41	1.092602
C13	H39	1.092562
C13	H40	1.087258
C14	H43	1.089803
C14	C15	1.502249
C14	H42	1.090992
C15	C16	1.388123
C15	C17	1.391292
C16	C18	1.389195
C16	H44	1.082272
C17	C19	1.384758
C17	H45	1.082970
C18	C20	1.386904
C19	C20	1.386242
C19	H46	1.081905
C20	H47	1.082010
C21	C23	1.388417
C21	C22	1.389888
C22	H48	1.081882
C22	C24	1.386240
C23	H49	1.082111
C23	C25	1.385584
C24	H50	1.082159
C24	C26	1.386623
C25	C26	1.387220
C25	H51	1.082074
C26	H52	1.081444

Total SCF energy

	Value	Units
Total Energy	-1117.84521660	Eh
Nuclear Repulsion	2284.82333117	Eh
Electronic Energy	-3402.66854776	Eh
One Electron Energy	-6058.55729503	Eh
Two Electron Energy	2655.88874726	Eh
Potential Energy	-2230.70274370	Eh
Kinetic Energy	1112.85752710	Eh
Virial Ratio	2.00448188
Dispersion correction	-0.025504016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.01509	24.14439	-0.87070
y	-16.69564	16.73881	0.04317
z	10.43862	-10.54979	-0.11118
μ [Debye]			2.23382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8452166	Eh
Final Single Point Energy	-1117.87072061
Nuclear Repulsion	2284.82333117	Eh
Dispersion correction	-0.025504016	Eh

Report data

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