Phenothrin_RR_CONF176_gas

Title:	Phenothrin_RR_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417648
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_CONF176_gas
O	0.014734	-2.153146	-0.989580
O	-0.681110	-0.030523	-1.151298
O	3.792719	1.868233	0.169785
C	-2.411241	-0.863699	1.335862
C	-3.255136	-0.830457	0.107377
C	-1.960803	-1.618604	0.095232
C	-2.838504	-1.731130	2.495924
C	-1.703217	0.397842	1.766309
C	-4.558648	-1.537259	0.020314
C	-0.832314	-1.150492	-0.734925
C	-5.071589	-2.064229	-1.092199
C	-6.405439	-2.747254	-1.090285
C	-4.376992	-2.020408	-2.418876
C	1.196141	-1.847274	-1.733610
C	2.278225	-1.309856	-0.840048
C	2.512338	0.056374	-0.758116
C	3.042583	-2.185278	-0.073961
C	3.500367	0.538351	0.091678
C	4.032501	-1.696775	0.761800
C	4.262701	-0.332457	0.854505
C	2.790607	2.780064	0.328882
C	3.003448	4.042293	-0.208904
C	1.626773	2.504555	1.035997
C	2.049157	5.031269	-0.034008
C	0.677550	3.502453	1.195195
C	0.880085	4.767269	0.664520
H	-3.193027	0.101846	-0.448977
H	-2.055431	-2.696549	0.158624
H	-1.976756	-2.001065	3.108315
H	-3.316298	-2.655797	2.172797
H	-3.544744	-1.198655	3.136586
H	-0.796261	0.163806	2.328403
H	-2.356186	0.976311	2.423036
H	-1.425543	1.032785	0.928163
H	-5.141176	-1.603297	0.934808
H	-6.864327	-2.748468	-0.102406
H	-6.313823	-3.785226	-1.420185
H	-7.097948	-2.261860	-1.782294
H	-3.416927	-1.510292	-2.382385
H	-4.996653	-1.509551	-3.160054
H	-4.207444	-3.030024	-2.801750
H	0.974136	-1.153244	-2.545491
H	1.501600	-2.797296	-2.171885
H	1.915983	0.742551	-1.346065
H	2.865216	-3.251867	-0.136185
H	4.628967	-2.379876	1.351915
H	5.031442	0.060561	1.506645
H	3.915533	4.240576	-0.756394
H	1.454937	1.523289	1.458201
H	2.220051	6.013292	-0.454991
H	-0.228535	3.283419	1.744990
H	0.134326	5.539649	0.794057

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	1.429287
O1	C10	1.337032
O2	C10	1.204392
O3	C18	1.363876
O3	C21	1.364176
C4	C8	1.509327
C4	C5	1.490785
C4	C7	1.510210
C4	C6	1.520506
C5	C9	1.485359
C5	H27	1.087463
C5	C6	1.515461
C6	H28	1.083946
C6	C10	1.477084
C7	H30	1.089820
C7	H29	1.091099
C7	H31	1.092132
C8	H34	1.087540
C8	H33	1.091918
C8	H32	1.092379
C9	H35	1.086278
C9	C11	1.333601
C11	C13	1.498151
C11	C12	1.498560
C12	H36	1.089259
C12	H38	1.092727
C12	H37	1.092984
C13	H41	1.093007
C13	H40	1.092840
C13	H39	1.087784
C14	H43	1.089923
C14	H42	1.090924
C14	C15	1.502723
C15	C16	1.388563
C15	C17	1.391940
C16	C18	1.389479
C16	H44	1.082664
C17	H45	1.083025
C17	C19	1.384583
C18	C20	1.386133
C19	C20	1.386705
C19	H46	1.081959
C20	H47	1.081995
C21	C23	1.389398
C21	C22	1.388430
C22	H48	1.082109
C22	C24	1.385400
C23	H49	1.081974
C23	C25	1.386423
C24	H50	1.082035
C24	C26	1.387215
C25	H51	1.082239
C25	C26	1.386505
C26	H52	1.081438

Total SCF energy

	Value	Units
Total Energy	-1117.84715870	Eh
Nuclear Repulsion	2270.47280454	Eh
Electronic Energy	-3388.31996324	Eh
One Electron Energy	-6029.79489205	Eh
Two Electron Energy	2641.47492881	Eh
Potential Energy	-2230.70217042	Eh
Kinetic Energy	1112.85501172	Eh
Virial Ratio	2.00448589
Dispersion correction	-0.025844320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.15698	29.66674	-0.49024
y	-10.52855	9.77100	-0.75755
z	2.89076	-2.74056	0.15019
μ [Debye]			2.32511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8471587	Eh
Final Single Point Energy	-1117.87300302
Nuclear Repulsion	2270.47280454	Eh
Dispersion correction	-0.025844320	Eh

Report data

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