Phenothrin_RS_CONF88_gas

Title:	Phenothrin_RS_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417063
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_CONF88_gas
O	-1.738150	0.031280	1.426859
O	-0.472853	-1.752639	0.973596
O	3.589660	0.908512	-0.016117
C	-4.036573	-1.383317	0.021107
C	-3.321921	-0.662019	-1.072066
C	-2.540124	-1.568633	-0.127114
C	-4.861520	-2.591715	-0.361983
C	-4.634148	-0.616371	1.175857
C	-3.203131	0.817923	-1.107464
C	-1.481437	-1.116522	0.802423
C	-2.162724	1.505794	-1.577479
C	-2.198285	3.000829	-1.670616
C	-0.891716	0.871231	-2.049894
C	-0.737704	0.549016	2.308279
C	0.301958	1.332419	1.557901
C	1.479446	0.720182	1.145285
C	0.075168	2.669343	1.251129
C	2.408442	1.437209	0.401405
C	1.018420	3.384147	0.529768
C	2.180926	2.771924	0.091514
C	3.699502	-0.415902	-0.332513
C	2.710440	-1.108191	-1.020099
C	4.887193	-1.044734	0.013395
C	2.917433	-2.438895	-1.346862
C	5.085598	-2.372132	-0.332427
C	4.101246	-3.077165	-1.008653
H	-3.431895	-1.109083	-2.058064
H	-2.250192	-2.518602	-0.561162
H	-4.951111	-3.284655	0.476449
H	-4.421957	-3.138261	-1.197249
H	-5.869128	-2.292906	-0.657057
H	-4.629383	-1.221836	2.083844
H	-5.675085	-0.376454	0.949375
H	-4.120431	0.314684	1.394546
H	-4.077215	1.373087	-0.779151
H	-2.103022	3.327860	-2.709306
H	-1.362417	3.445039	-1.126382
H	-3.124137	3.415507	-1.273283
H	-0.049478	1.220869	-1.446511
H	-0.674973	1.157599	-3.082105
H	-0.913591	-0.215895	-2.003023
H	-0.284270	-0.254205	2.890563
H	-1.282756	1.200103	2.991436
H	1.654693	-0.318313	1.392348
H	-0.839910	3.150336	1.573475
H	0.846398	4.427019	0.297347
H	2.917513	3.319754	-0.481377
H	1.781878	-0.624533	-1.293201
H	5.647797	-0.489798	0.546632
H	2.140179	-2.978451	-1.871006
H	6.013538	-2.858384	-0.061895
H	4.254412	-4.115561	-1.269173

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	1.430330
O1	C10	1.331642
O2	C10	1.204652
O3	C18	1.359824
O3	C21	1.366105
C4	C6	1.515147
C4	C8	1.509553
C4	C7	1.512455
C4	C5	1.491987
C5	C6	1.525152
C5	H27	1.088188
C5	C9	1.485124
C6	C10	1.479615
C6	H28	1.083928
C7	H31	1.091618
C7	H30	1.090687
C7	H29	1.091403
C8	H32	1.091353
C8	H33	1.091973
C8	H34	1.085630
C9	H35	1.086287
C9	C11	1.332864
C11	C12	1.498355
C11	C13	1.497100
C12	H36	1.093115
C12	H38	1.089511
C12	H37	1.091874
C13	H41	1.088356
C13	H39	1.093473
C13	H40	1.092906
C14	C15	1.502559
C14	H42	1.090789
C14	H43	1.089816
C15	C16	1.389807
C15	C17	1.390291
C16	H44	1.081769
C16	C18	1.389431
C17	C19	1.386013
C17	H45	1.082880
C18	C20	1.388978
C19	C20	1.385028
C19	H46	1.082217
C20	H47	1.082073
C21	C23	1.387693
C21	C22	1.389346
C22	C24	1.385783
C22	H48	1.082006
C23	C25	1.385981
C23	H49	1.082042
C24	C26	1.386790
C24	H50	1.081652
C25	H51	1.081989
C25	C26	1.386832
C26	H52	1.081479

Total SCF energy

	Value	Units
Total Energy	-1117.84060266	Eh
Nuclear Repulsion	2367.82090096	Eh
Electronic Energy	-3485.66150363	Eh
One Electron Energy	-6224.50076487	Eh
Two Electron Energy	2738.83926124	Eh
Potential Energy	-2230.70442459	Eh
Kinetic Energy	1112.86382193	Eh
Virial Ratio	2.00447205
Dispersion correction	-0.030307160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.71230	22.91099	-0.80131
y	0.81993	-0.47280	0.34714
z	-6.66874	6.59728	-0.07146
μ [Debye]			2.22710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84060266	Eh
Final Single Point Energy	-1117.87090982
Nuclear Repulsion	2367.82090096	Eh
Dispersion correction	-0.030307160	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License