Phenothrin_RR_CONF696_gas

Title:	Phenothrin_RR_CONF696_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461655
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_CONF696_gas
O	-0.398277	-1.588911	-1.432432
O	-1.169467	0.171891	-0.286445
O	3.358951	1.717544	1.308723
C	-2.480506	-2.112180	1.441300
C	-3.502884	-1.457384	0.575718
C	-2.220681	-1.963445	-0.049976
C	-2.722602	-3.525887	1.914725
C	-1.719818	-1.273860	2.439144
C	-4.798881	-2.109085	0.255611
C	-1.232532	-0.996186	-0.570486
C	-5.434757	-2.024422	-0.913667
C	-6.748833	-2.708495	-1.139476
C	-4.906134	-1.252060	-2.083454
C	0.671113	-0.800045	-1.953420
C	1.803423	-0.694772	-0.971147
C	2.050430	0.499272	-0.308810
C	2.591045	-1.809930	-0.701715
C	3.094833	0.580852	0.604825
C	3.617358	-1.724197	0.223683
C	3.879958	-0.529675	0.876380
C	3.192862	2.934537	0.712460
C	2.540564	3.922337	1.434722
C	3.702322	3.205056	-0.552155
C	2.402339	5.189900	0.889205
C	3.549307	4.473420	-1.088936
C	2.899612	5.470258	-0.374540
H	-3.537162	-0.374192	0.667494
H	-2.292906	-2.883178	-0.619158
H	-1.776644	-4.021289	2.139039
H	-3.247020	-4.130997	1.175219
H	-3.319629	-3.528526	2.829318
H	-2.255384	-1.262219	3.390389
H	-1.594388	-0.243253	2.116974
H	-0.727593	-1.689782	2.624351
H	-5.267783	-2.676240	1.054868
H	-6.687174	-3.409886	-1.975479
H	-7.529457	-1.988025	-1.395835
H	-7.078822	-3.261915	-0.261158
H	-4.730814	-1.910991	-2.937925
H	-3.977255	-0.730076	-1.865716
H	-5.636002	-0.508184	-2.412072
H	0.316396	0.188005	-2.251625
H	0.992396	-1.329832	-2.850495
H	1.414760	1.355950	-0.493442
H	2.399657	-2.744507	-1.214091
H	4.231033	-2.590357	0.432983
H	4.686229	-0.452407	1.593858
H	2.149065	3.693545	2.417266
H	4.217875	2.434055	-1.110669
H	1.894411	5.959264	1.455656
H	3.947058	4.683561	-2.073224
H	2.785226	6.458359	-0.798953

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	1.427352
O1	C10	1.338004
O2	C10	1.203769
O3	C21	1.365352
O3	C18	1.362828
C4	C6	1.521031
C4	C7	1.510400
C4	C5	1.491056
C4	C8	1.509013
C5	C6	1.513815
C5	H27	1.087613
C5	C9	1.485527
C6	C10	1.477484
C6	H28	1.084017
C7	H29	1.091135
C7	H31	1.092213
C7	H30	1.089973
C8	H33	1.087050
C8	H34	1.091697
C8	H32	1.091711
C9	H35	1.086437
C9	C11	1.333686
C11	C12	1.498580
C11	C13	1.498128
C12	H36	1.093001
C12	H37	1.092781
C12	H38	1.089316
C13	H40	1.087517
C13	H41	1.092725
C13	H39	1.093182
C14	C15	1.502687
C14	H42	1.091326
C14	H43	1.090248
C15	C16	1.387604
C15	C17	1.391589
C16	H44	1.082618
C16	C18	1.390022
C17	H45	1.082863
C17	C19	1.384569
C18	C20	1.386879
C19	C20	1.386310
C19	H46	1.081960
C20	H47	1.082043
C21	C22	1.386688
C21	C23	1.389957
C22	C24	1.386871
C22	H48	1.082132
C23	H49	1.082670
C23	C25	1.385747
C24	H50	1.082025
C24	C26	1.386698
C25	C26	1.387859
C25	H51	1.082214
C26	H52	1.081459

Total SCF energy

	Value	Units
Total Energy	-1117.84694211	Eh
Nuclear Repulsion	2218.29261278	Eh
Electronic Energy	-3336.13955489	Eh
One Electron Energy	-5925.58940559	Eh
Two Electron Energy	2589.44985070	Eh
Potential Energy	-2230.70376705	Eh
Kinetic Energy	1112.85682494	Eh
Virial Ratio	2.00448406
Dispersion correction	-0.024074624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.74052	28.56366	-0.17686
y	-14.40090	13.91407	-0.48683
z	-0.41580	-0.06134	-0.47713
μ [Debye]			1.79001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84694211	Eh
Final Single Point Energy	-1117.87101673
Nuclear Repulsion	2218.29261278	Eh
Dispersion correction	-0.024074624	Eh

Report data

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