Phenothrin_RR_CONF224_gas

Title:	Phenothrin_RR_CONF224_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461549
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_CONF224_gas
O	0.002927	-2.424078	0.805600
O	-0.370346	-1.957523	-1.348378
O	3.112148	1.586621	1.333521
C	-2.400726	0.016980	0.168264
C	-3.083815	-0.988717	-0.699122
C	-2.044322	-1.456927	0.287632
C	-3.153297	0.597653	1.341489
C	-1.427249	0.985734	-0.457844
C	-4.518253	-1.330677	-0.516824
C	-0.743956	-1.958464	-0.206188
C	-5.047358	-2.547748	-0.647729
C	-6.518040	-2.779312	-0.474973
C	-4.240986	-3.765494	-0.982497
C	1.316272	-2.857987	0.473707
C	2.221956	-1.717846	0.098041
C	2.244365	-0.561512	0.871673
C	3.049587	-1.810180	-1.010985
C	3.091452	0.478352	0.532740
C	3.906474	-0.768119	-1.334713
C	3.932817	0.384126	-0.568278
C	2.685074	2.778982	0.833638
C	1.914237	2.896419	-0.316997
C	3.034755	3.911598	1.560595
C	1.501436	4.155091	-0.732005
C	2.611522	5.158330	1.134107
C	1.845087	5.290248	-0.015911
H	-2.735641	-1.000340	-1.729511
H	-2.400609	-1.939559	1.191222
H	-2.459125	0.936499	2.112065
H	-3.832017	-0.122599	1.798691
H	-3.746376	1.460575	1.030956
H	-0.685065	1.322913	0.268489
H	-1.961889	1.869677	-0.811030
H	-0.897398	0.559448	-1.307734
H	-5.186103	-0.503395	-0.292750
H	-6.963791	-3.172029	-1.392284
H	-7.048625	-1.865485	-0.210011
H	-6.711601	-3.519188	0.305767
H	-4.304762	-4.506515	-0.181332
H	-3.190255	-3.545793	-1.157028
H	-4.632594	-4.248551	-1.881048
H	1.290319	-3.601391	-0.326478
H	1.678376	-3.350551	1.377291
H	1.602360	-0.458785	1.738087
H	3.018266	-2.695148	-1.633556
H	4.550457	-0.849337	-2.200187
H	4.593784	1.203391	-0.820349
H	1.630462	2.022832	-0.888770
H	3.634481	3.804477	2.454949
H	0.900885	4.240138	-1.628222
H	2.888185	6.035035	1.704910
H	1.520468	6.266754	-0.348314

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	1.422429
O1	C10	1.341024
O2	C10	1.201742
O3	C21	1.361617
O3	C18	1.367457
C4	C7	1.509967
C4	C5	1.493451
C4	C8	1.509355
C4	C6	1.521077
C5	C9	1.485861
C5	H27	1.087686
C5	C6	1.507796
C6	H28	1.084596
C6	C10	1.478631
C7	H29	1.091091
C7	H31	1.092157
C7	H30	1.090164
C8	H33	1.091758
C8	H34	1.088474
C8	H32	1.091827
C9	H35	1.086567
C9	C11	1.333548
C11	C12	1.498790
C11	C13	1.498403
C12	H38	1.092903
C12	H37	1.089406
C12	H36	1.092877
C13	H40	1.087550
C13	H41	1.092746
C13	H39	1.093181
C14	C15	1.503765
C14	H43	1.090964
C14	H42	1.092529
C15	C16	1.391444
C15	C17	1.386880
C16	C18	1.383383
C16	H44	1.083234
C17	C19	1.387424
C17	H45	1.082471
C18	C20	1.388890
C19	C20	1.384119
C19	H46	1.081830
C20	H47	1.082410
C21	C23	1.390526
C21	C22	1.389943
C22	H48	1.081946
C22	C24	1.388125
C23	H49	1.082135
C23	C25	1.383965
C24	H50	1.082173
C24	C26	1.385449
C25	H51	1.082114
C25	C26	1.388296
C26	H52	1.081403

Total SCF energy

	Value	Units
Total Energy	-1117.84612465	Eh
Nuclear Repulsion	2267.66317356	Eh
Electronic Energy	-3385.50929821	Eh
One Electron Energy	-6024.09022680	Eh
Two Electron Energy	2638.58092860	Eh
Potential Energy	-2230.70687353	Eh
Kinetic Energy	1112.86074888	Eh
Virial Ratio	2.00447978
Dispersion correction	-0.026238564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.72712	28.42109	-0.30603
y	-5.27549	5.11194	-0.16355
z	-2.76868	2.92861	0.15993
μ [Debye]			0.97116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84612465	Eh
Final Single Point Energy	-1117.87236321
Nuclear Repulsion	2267.66317356	Eh
Dispersion correction	-0.026238564	Eh

Report data

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