Phenothrin_RR_CONF540_gas

Title:	Phenothrin_RR_CONF540_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417550
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF540_gas
O	0.268144	-1.524647	-1.287463
O	-0.148052	-2.912451	0.417173
O	3.671483	2.361403	0.348916
C	-3.099320	-2.619815	-0.566817
C	-2.869562	-1.740897	0.623947
C	-1.929861	-1.648757	-0.552852
C	-4.227285	-2.270531	-1.507057
C	-2.877591	-4.106014	-0.431292
C	-3.756443	-0.597026	0.952770
C	-0.533415	-2.110916	-0.393585
C	-4.789746	-0.653085	1.794032
C	-5.617457	0.558568	2.098255
C	-5.204220	-1.906157	2.503441
C	1.662415	-1.836546	-1.224627
C	2.364779	-1.032036	-0.166946
C	2.671984	0.300721	-0.421050
C	2.698617	-1.595118	1.058325
C	3.300031	1.065966	0.551976
C	3.338063	-0.825987	2.018902
C	3.634043	0.504504	1.777219
C	2.929157	3.174863	-0.456189
C	3.614786	3.988659	-1.345355
C	1.544066	3.242234	-0.363282
C	2.909731	4.874845	-2.145542
C	0.851529	4.124749	-1.176958
C	1.527252	4.943421	-2.070438
H	-2.437681	-2.254689	1.478320
H	-2.046458	-0.786523	-1.200767
H	-4.356370	-1.195503	-1.626393
H	-5.171476	-2.669884	-1.131778
H	-4.051860	-2.699987	-2.494856
H	-2.112693	-4.356414	0.298953
H	-2.588002	-4.548182	-1.386727
H	-3.808295	-4.584596	-0.119259
H	-3.530805	0.354028	0.478897
H	-6.666584	0.394095	1.840326
H	-5.271962	1.437794	1.555870
H	-5.593003	0.793010	3.165470
H	-5.117483	-1.787762	3.586536
H	-4.615638	-2.774169	2.213286
H	-6.253491	-2.134320	2.300996
H	2.044425	-1.583945	-2.213739
H	1.811206	-2.905581	-1.065447
H	2.423484	0.735256	-1.382164
H	2.447655	-2.626511	1.262919
H	3.598743	-1.263029	2.973602
H	4.127530	1.111133	2.525106
H	4.693461	3.925534	-1.400993
H	1.010676	2.612893	0.337364
H	3.447975	5.510500	-2.836187
H	-0.226769	4.175676	-1.104591
H	0.979950	5.631499	-2.700246

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	1.430112
O1	C10	1.336124
O2	C10	1.203450
O3	C18	1.362853
O3	C21	1.364170
C4	C8	1.508747
C4	C7	1.509422
C4	C5	1.497733
C4	C6	1.520126
C5	C9	1.484292
C5	C6	1.508769
C5	H27	1.086488
C6	H28	1.084821
C6	C10	1.479533
C7	H30	1.091702
C7	H31	1.091308
C7	H29	1.089307
C8	H33	1.091893
C8	H34	1.092069
C8	H32	1.086751
C9	C11	1.333634
C9	H35	1.086265
C11	C12	1.498586
C11	C13	1.498412
C12	H38	1.092936
C12	H36	1.092816
C12	H37	1.089306
C13	H39	1.092994
C13	H41	1.092709
C13	H40	1.088147
C14	C15	1.503077
C14	H42	1.089991
C14	H43	1.091015
C15	C17	1.389172
C15	C16	1.391109
C16	C18	1.388100
C16	H44	1.083657
C17	C19	1.386781
C17	H45	1.081024
C18	C20	1.388533
C19	C20	1.384276
C19	H46	1.081856
C20	H47	1.082064
C21	C23	1.389837
C21	C22	1.386711
C22	H48	1.081952
C22	C24	1.386624
C23	C25	1.385824
C23	H49	1.082349
C24	H50	1.082014
C24	C26	1.386215
C25	C26	1.387491
C25	H51	1.081923
C26	H52	1.081503

Total SCF energy

	Value	Units
Total Energy	-1117.84747306	Eh
Nuclear Repulsion	2205.98738522	Eh
Electronic Energy	-3323.83485829	Eh
One Electron Energy	-5900.74796879	Eh
Two Electron Energy	2576.91311050	Eh
Potential Energy	-2230.70776880	Eh
Kinetic Energy	1112.86029573	Eh
Virial Ratio	2.00448140
Dispersion correction	-0.023548654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.95788	34.28352	-0.67436
y	-10.89925	11.14116	0.24192
z	3.01887	-3.41861	-0.39974
μ [Debye]			2.08532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84747306	Eh
Final Single Point Energy	-1117.87102172
Nuclear Repulsion	2205.98738522	Eh
Dispersion correction	-0.023548654	Eh

Report data

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