Phenothrin_RR_CONF74_gas

Title:	Phenothrin_RR_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417521
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_CONF74_gas
O	0.446491	-2.438991	0.047128
O	-0.413079	-1.299515	-1.684055
O	3.358371	1.741249	0.782401
C	-2.194659	-0.175570	0.670950
C	-2.989236	-1.077692	-0.226703
C	-1.676074	-1.563035	0.329789
C	-2.654979	0.021730	2.094363
C	-1.550349	1.051997	0.076626
C	-4.250928	-1.719427	0.209243
C	-0.515135	-1.735984	-0.568255
C	-5.472685	-1.393706	-0.215777
C	-6.685311	-2.132341	0.264792
C	-5.747027	-0.294044	-1.196487
C	1.664516	-2.676971	-0.642365
C	2.760794	-1.742070	-0.206780
C	2.500109	-0.409012	0.088505
C	4.063871	-2.218457	-0.136759
C	3.543927	0.437942	0.435586
C	5.098887	-1.365282	0.214446
C	4.848662	-0.034933	0.497903
C	2.312118	2.467358	0.293689
C	1.645019	3.291439	1.188903
C	1.957042	2.454486	-1.049965
C	0.627405	4.116238	0.734737
C	0.928018	3.273613	-1.487228
C	0.260808	4.108370	-0.602406
H	-2.940467	-0.809633	-1.277447
H	-1.719947	-2.277181	1.145496
H	-3.076967	-0.882848	2.530284
H	-3.424691	0.794096	2.140124
H	-1.823521	0.339664	2.725458
H	-0.646837	1.333198	0.622370
H	-2.238546	1.896563	0.143753
H	-1.282557	0.929611	-0.969935
H	-4.162899	-2.527954	0.929458
H	-6.431818	-2.919705	0.973540
H	-7.220287	-2.593106	-0.569590
H	-7.392330	-1.455926	0.751609
H	-4.862563	0.285980	-1.449487
H	-6.490992	0.398938	-0.797149
H	-6.164000	-0.693649	-2.124336
H	1.514680	-2.601454	-1.721654
H	1.945645	-3.705932	-0.414092
H	1.490728	-0.022733	0.046415
H	4.272310	-3.259447	-0.351348
H	6.111903	-1.740989	0.270987
H	5.648964	0.637744	0.775883
H	1.936277	3.289649	2.231076
H	2.477931	1.814686	-1.750540
H	0.114697	4.762406	1.435015
H	0.651363	3.260568	-2.533088
H	-0.537332	4.748008	-0.953771

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	1.419725
O1	C10	1.340761
O2	C10	1.202468
O3	C18	1.361367
O3	C21	1.364082
C4	C7	1.508949
C4	C8	1.508402
C4	C6	1.519994
C4	C5	1.500319
C5	H27	1.085494
C5	C9	1.481128
C5	C6	1.506531
C6	H28	1.085038
C6	C10	1.477895
C7	H30	1.091375
C7	H31	1.091185
C7	H29	1.089203
C8	H33	1.091519
C8	H34	1.087189
C8	H32	1.092357
C9	C11	1.333951
C9	H35	1.086358
C11	C12	1.498996
C11	C13	1.498770
C12	H38	1.092888
C12	H36	1.089277
C12	H37	1.093022
C13	H41	1.092911
C13	H39	1.087526
C13	H40	1.092327
C14	C15	1.505191
C14	H42	1.092254
C14	H43	1.090827
C15	C17	1.389193
C15	C16	1.390034
C16	C18	1.388291
C16	H44	1.081588
C17	H45	1.083123
C17	C19	1.386546
C18	C20	1.389182
C19	C20	1.383036
C19	H46	1.081921
C20	H47	1.081781
C21	C23	1.389838
C21	C22	1.387638
C22	C24	1.386398
C22	H48	1.082109
C23	H49	1.082347
C23	C25	1.386022
C24	H50	1.082031
C24	C26	1.386509
C25	C26	1.387407
C25	H51	1.081911
C26	H52	1.081490

Total SCF energy

	Value	Units
Total Energy	-1117.84713557	Eh
Nuclear Repulsion	2288.49795218	Eh
Electronic Energy	-3406.34508775	Eh
One Electron Energy	-6065.68227143	Eh
Two Electron Energy	2659.33718367	Eh
Potential Energy	-2230.70018931	Eh
Kinetic Energy	1112.85305373	Eh
Virial Ratio	2.00448764
Dispersion correction	-0.026923085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.18262	31.74962	-0.43300
y	-0.91725	0.83903	-0.07822
z	1.86849	-1.58050	0.28800
μ [Debye]			1.33668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84713557	Eh
Final Single Point Energy	-1117.87405866
Nuclear Repulsion	2288.49795218	Eh
Dispersion correction	-0.026923085	Eh

Report data

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