Phenothrin_RS_CONF27_gas

Title:	Phenothrin_RS_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417116
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_RS_CONF27_gas
O	-2.045148	1.613802	-1.198859
O	-1.730692	-0.554400	-1.676336
O	2.649589	1.108250	1.016336
C	-4.286198	-1.062050	0.002461
C	-3.147039	-1.079901	0.962590
C	-3.314765	0.099722	-0.004569
C	-5.649981	-0.739231	0.570130
C	-4.353509	-2.038935	-1.145676
C	-2.014024	-2.027008	0.846544
C	-2.296127	0.302985	-1.050757
C	-0.865194	-1.933132	1.517929
C	0.212883	-2.959472	1.351187
C	-0.540689	-0.812300	2.458309
C	-1.033736	2.015294	-2.115866
C	0.223650	2.418277	-1.396176
C	0.861260	1.531416	-0.533448
C	0.763379	3.682730	-1.596514
C	2.028178	1.918080	0.108185
C	1.933171	4.057811	-0.953201
C	2.574247	3.176677	-0.100022
C	3.087119	-0.135704	0.678964
C	3.191163	-0.598428	-0.626738
C	3.472149	-0.946609	1.741588
C	3.670367	-1.881377	-0.854446
C	3.957480	-2.218840	1.495704
C	4.054501	-2.698129	0.196441
H	-3.404130	-0.810036	1.982832
H	-3.679459	1.019968	0.436577
H	-5.591837	-0.035954	1.401994
H	-6.135295	-1.645074	0.937828
H	-6.296942	-0.300014	-0.191211
H	-4.985370	-1.640469	-1.941325
H	-4.806077	-2.972402	-0.805327
H	-3.387046	-2.269891	-1.582078
H	-2.140839	-2.866631	0.173080
H	-0.093777	-3.767872	0.688663
H	0.494911	-3.397831	2.311974
H	1.119462	-2.511499	0.937834
H	-0.401186	-1.185848	3.476145
H	-1.305188	-0.038186	2.485296
H	0.400108	-0.333281	2.177124
H	-1.438116	2.867078	-2.664501
H	-0.827354	1.218716	-2.832819
H	0.460406	0.537949	-0.367634
H	0.264257	4.382949	-2.254897
H	2.345995	5.044855	-1.113352
H	3.484477	3.456404	0.413371
H	2.907118	0.024258	-1.463987
H	3.388734	-0.569785	2.752661
H	3.744117	-2.238835	-1.873076
H	4.254193	-2.842538	2.328552
H	4.425796	-3.695742	0.006446

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	1.342820
O1	C14	1.423043
O2	C10	1.202570
O3	C21	1.361130
O3	C18	1.366278
C4	C8	1.508991
C4	C5	1.489916
C4	C7	1.512073
C4	C6	1.514413
C5	H27	1.086194
C5	C9	1.481284
C5	C6	1.534614
C6	H28	1.083727
C6	C10	1.474262
C7	H31	1.091380
C7	H29	1.090861
C7	H30	1.091459
C8	H32	1.091366
C8	H33	1.091795
C8	H34	1.085283
C9	C11	1.333934
C9	H35	1.083791
C11	C12	1.497807
C11	C13	1.498627
C12	H38	1.092440
C12	H37	1.093074
C12	H36	1.089261
C13	H39	1.093156
C13	H40	1.088320
C13	H41	1.092531
C14	H42	1.090898
C14	H43	1.091399
C14	C15	1.503785
C15	C16	1.391894
C15	C17	1.389347
C16	C18	1.386687
C16	H44	1.084046
C17	C19	1.386705
C17	H45	1.083004
C18	C20	1.387663
C19	H46	1.081817
C19	C20	1.383940
C20	H47	1.081822
C21	C22	1.389171
C21	C23	1.391037
C22	C24	1.388325
C22	H48	1.081390
C23	C25	1.383682
C23	H49	1.082231
C24	H50	1.082045
C24	C26	1.385282
C25	H51	1.081977
C25	C26	1.388242
C26	H52	1.081291

Total SCF energy

	Value	Units
Total Energy	-1117.84396255	Eh
Nuclear Repulsion	2344.55154107	Eh
Electronic Energy	-3462.39550362	Eh
One Electron Energy	-6178.01579527	Eh
Two Electron Energy	2715.62029164	Eh
Potential Energy	-2230.69638238	Eh
Kinetic Energy	1112.85241984	Eh
Virial Ratio	2.00448536
Dispersion correction	-0.028700613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.80804	15.62713	-0.18091
y	-13.41623	13.80030	0.38407
z	5.45001	-5.42719	0.02281
μ [Debye]			1.08066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84396255	Eh
Final Single Point Energy	-1117.87266316
Nuclear Repulsion	2344.55154107	Eh
Dispersion correction	-0.028700613	Eh

Report data

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