Phenothrin_RR_CONF411_gas

Title:	Phenothrin_RR_CONF411_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461600
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_RR_CONF411_gas
O	-0.669335	-0.883483	-1.778063
O	-1.562629	0.273780	-0.084360
O	3.574667	1.982700	1.301903
C	-2.723558	-2.578843	0.585947
C	-3.798459	-1.697403	0.025780
C	-2.499853	-1.834919	-0.721878
C	-2.875148	-4.075031	0.465382
C	-2.001073	-2.148747	1.839457
C	-5.042989	-2.243711	-0.575920
C	-1.561581	-0.695689	-0.793091
C	-6.102520	-2.665303	0.115193
C	-7.329977	-3.181704	-0.571891
C	-6.163284	-2.653042	1.612060
C	0.370293	0.078156	-1.887738
C	1.418836	-0.084149	-0.820515
C	1.995200	1.040413	-0.249881
C	1.846820	-1.349277	-0.428874
C	3.009145	0.902387	0.690474
C	2.839567	-1.476050	0.528235
C	3.434512	-0.355114	1.086924
C	3.949926	3.064436	0.561507
C	4.494388	2.946070	-0.712081
C	3.818461	4.312408	1.154783
C	4.898508	4.087577	-1.387343
C	4.234969	5.443566	0.470906
C	4.771913	5.339365	-0.803843
H	-3.907393	-0.744669	0.538197
H	-2.512021	-2.462804	-1.606913
H	-3.462355	-4.468516	1.297746
H	-1.898606	-4.562140	0.489224
H	-3.378027	-4.371249	-0.454082
H	-1.968454	-1.069106	1.961899
H	-0.972451	-2.514811	1.844561
H	-2.503075	-2.569399	2.713361
H	-5.087230	-2.280952	-1.660761
H	-7.552706	-4.205102	-0.259644
H	-7.226035	-3.176490	-1.656255
H	-8.206460	-2.580989	-0.316348
H	-5.237856	-2.310148	2.070637
H	-6.381453	-3.651235	1.999696
H	-6.970387	-2.003565	1.960613
H	-0.031659	1.093698	-1.877960
H	0.806844	-0.098949	-2.872175
H	1.645295	2.027615	-0.527759
H	1.402817	-2.235031	-0.863876
H	3.166978	-2.460355	0.835953
H	4.216647	-0.447602	1.828663
H	4.608257	1.973443	-1.172852
H	3.393633	4.387735	2.147042
H	5.323862	3.992120	-2.377752
H	4.130516	6.414045	0.937878
H	5.092043	6.224659	-1.336197

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	C14	1.420424
O1	C10	1.342214
O2	C10	1.200904
O3	C21	1.363510
O3	C18	1.364088
C4	C7	1.508673
C4	C5	1.498711
C4	C8	1.509389
C4	C6	1.521142
C5	H27	1.087263
C5	C6	1.504753
C5	C9	1.486388
C6	C10	1.477589
C6	H28	1.085207
C7	H29	1.092004
C7	H30	1.091548
C7	H31	1.089058
C8	H33	1.091830
C8	H32	1.087051
C8	H34	1.092091
C9	H35	1.086381
C9	C11	1.333410
C11	C12	1.498468
C11	C13	1.498150
C12	H37	1.089347
C12	H38	1.092878
C12	H36	1.092909
C13	H40	1.092817
C13	H41	1.093035
C13	H39	1.088249
C14	H42	1.092239
C14	H43	1.091357
C14	C15	1.504909
C15	C16	1.386527
C15	C17	1.391798
C16	C18	1.389749
C16	H44	1.083613
C17	H45	1.082093
C17	C19	1.384802
C18	C20	1.385431
C19	H46	1.082010
C19	C20	1.386575
C20	H47	1.081881
C21	C23	1.388054
C21	C22	1.390135
C22	H48	1.082257
C22	C24	1.386481
C23	C25	1.385888
C23	H49	1.082003
C24	H50	1.082104
C24	C26	1.386893
C25	H51	1.082036
C25	C26	1.387138
C26	H52	1.081494

Total SCF energy

	Value	Units
Total Energy	-1117.84668226	Eh
Nuclear Repulsion	2176.39482110	Eh
Electronic Energy	-3294.24150336	Eh
One Electron Energy	-5841.58107552	Eh
Two Electron Energy	2547.33957216	Eh
Potential Energy	-2230.70427335	Eh
Kinetic Energy	1112.85759109	Eh
Virial Ratio	2.00448314
Dispersion correction	-0.024351063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.38460	31.20619	-0.17841
y	-20.83848	20.21526	-0.62322
z	3.62489	-4.07592	-0.45103
μ [Debye]			2.00731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84668226	Eh
Final Single Point Energy	-1117.87103332
Nuclear Repulsion	2176.3948211	Eh
Dispersion correction	-0.024351063	Eh

Report data

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