Phenothrin_RS_CONF60_gas

Title:	Phenothrin_RS_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462104
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_CONF60_gas
O	-1.315131	1.410432	-1.263704
O	-1.490948	1.391758	0.966228
O	3.657095	0.717161	-0.450323
C	-1.485695	-1.727544	0.483168
C	-2.925352	-1.346060	0.645394
C	-2.042272	-0.566016	-0.321877
C	-1.184961	-2.973591	-0.315050
C	-0.501862	-1.498351	1.603306
C	-3.467358	-0.768190	1.889775
C	-1.606371	0.825750	-0.087308
C	-4.569514	-1.173161	2.527227
C	-4.999664	-0.497567	3.796388
C	-5.465131	-2.294722	2.093260
C	-0.800355	2.728074	-1.239957
C	0.702730	2.781063	-1.135145
C	1.467138	1.655898	-0.862737
C	1.328085	4.010574	-1.313147
C	2.849557	1.767160	-0.767819
C	2.705587	4.109570	-1.216159
C	3.476739	2.991050	-0.948091
C	3.263895	-0.569000	-0.678345
C	2.829561	-0.992728	-1.928942
C	3.375809	-1.470808	0.369721
C	2.511300	-2.327831	-2.121285
C	3.064401	-2.806369	0.161269
C	2.628767	-3.240186	-1.081481
H	-3.614063	-1.995162	0.115195
H	-2.210935	-0.782579	-1.370285
H	-0.194290	-2.912479	-0.769002
H	-1.911341	-3.134492	-1.113245
H	-1.202665	-3.853959	0.330639
H	0.514897	-1.446332	1.208754
H	-0.542218	-2.339520	2.297656
H	-0.684905	-0.592010	2.172520
H	-2.917127	0.056538	2.322438
H	-6.011190	-0.093193	3.705222
H	-4.335764	0.321642	4.069227
H	-5.021333	-1.203887	4.630704
H	-6.490359	-1.940560	1.957710
H	-5.505894	-3.070255	2.862962
H	-5.155957	-2.774040	1.167003
H	-1.246906	3.305146	-0.426548
H	-1.115626	3.180579	-2.181743
H	0.999302	0.691385	-0.722229
H	0.737099	4.893061	-1.527822
H	3.188401	5.067425	-1.357867
H	4.553750	3.058711	-0.872860
H	2.746668	-0.287358	-2.745881
H	3.714045	-1.123476	1.337126
H	2.175430	-2.657584	-3.095656
H	3.157311	-3.508173	0.979560
H	2.384612	-4.281876	-1.240746

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	1.345578
O1	C14	1.414828
O2	C10	1.201510
O3	C21	1.364115
O3	C18	1.362138
C4	C5	1.498152
C4	C7	1.510042
C4	C6	1.518889
C4	C8	1.508365
C5	C9	1.475191
C5	H27	1.084789
C5	C6	1.524438
C6	C10	1.477175
C6	H28	1.083746
C7	H31	1.091914
C7	H30	1.091161
C7	H29	1.091438
C8	H33	1.091474
C8	H32	1.091868
C8	H34	1.085801
C9	H35	1.081724
C9	C11	1.336074
C11	C13	1.499452
C11	C12	1.500742
C12	H37	1.089178
C12	H36	1.093167
C12	H38	1.093362
C13	H41	1.087790
C13	H39	1.093113
C13	H40	1.093414
C14	H42	1.092728
C14	H43	1.091383
C14	C15	1.507666
C15	C17	1.390845
C15	C16	1.387271
C16	C18	1.390133
C16	H44	1.081156
C17	C19	1.384456
C17	H45	1.083574
C18	C20	1.386997
C19	C20	1.384783
C19	H46	1.081978
C20	H47	1.081753
C21	C22	1.390030
C21	C23	1.387164
C22	C24	1.385924
C22	H48	1.082501
C23	C25	1.387137
C23	H49	1.082089
C24	C26	1.388302
C24	H50	1.082102
C25	H51	1.082017
C25	C26	1.386507
C26	H52	1.081709

Total SCF energy

	Value	Units
Total Energy	-1117.84468954	Eh
Nuclear Repulsion	2307.90304367	Eh
Electronic Energy	-3425.74773321	Eh
One Electron Energy	-6104.50189902	Eh
Two Electron Energy	2678.75416581	Eh
Potential Energy	-2230.68157042	Eh
Kinetic Energy	1112.83688087	Eh
Virial Ratio	2.00450004
Dispersion correction	-0.026994302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.72401	22.44720	-0.27681
y	-16.16158	15.59436	-0.56722
z	11.38105	-11.96587	-0.58482
μ [Debye]			2.18710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84468954	Eh
Final Single Point Energy	-1117.87168385
Nuclear Repulsion	2307.90304367	Eh
Dispersion correction	-0.026994302	Eh

Report data

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