Phenothrin_RR_CONF622_gas

Title:	Phenothrin_RR_CONF622_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417535
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_CONF622_gas
O	0.316622	-2.842977	-0.243487
O	-0.558991	-1.387949	-1.702363
O	3.015584	1.947759	-1.050252
C	-2.669944	-1.103011	0.613549
C	-3.239609	-1.866941	-0.542062
C	-1.919212	-2.295839	0.039935
C	-3.270075	-1.308084	1.983224
C	-2.168383	0.302234	0.387114
C	-4.425809	-2.752069	-0.408096
C	-0.679946	-2.106520	-0.744191
C	-5.689047	-2.327703	-0.365945
C	-6.834153	-3.287858	-0.259648
C	-6.071829	-0.880808	-0.429521
C	1.609644	-2.694249	-0.834592
C	2.344429	-1.521569	-0.248741
C	2.341552	-0.290542	-0.892444
C	3.009739	-1.656917	0.965058
C	3.011220	0.788386	-0.333695
C	3.676358	-0.574693	1.516128
C	3.687971	0.652672	0.872049
C	2.930407	3.152713	-0.419062
C	3.681761	4.194489	-0.944569
C	2.090856	3.369453	0.667472
C	3.591114	5.457371	-0.380820
C	2.019481	4.635213	1.228182
C	2.766025	5.683792	0.710679
H	-3.144358	-1.362354	-1.500510
H	-1.923079	-3.178197	0.671244
H	-2.547869	-1.050604	2.759826
H	-3.592065	-2.335047	2.149007
H	-4.144548	-0.667893	2.116419
H	-1.367192	0.548598	1.086821
H	-2.981185	1.011518	0.557973
H	-1.793846	0.463362	-0.620572
H	-4.238708	-3.821152	-0.364036
H	-6.497967	-4.322844	-0.212098
H	-7.507783	-3.193189	-1.114924
H	-7.433633	-3.086908	0.631727
H	-5.211835	-0.216734	-0.489220
H	-6.657813	-0.596415	0.447973
H	-6.705149	-0.687166	-1.298970
H	1.531996	-2.610467	-1.919343
H	2.130282	-3.622890	-0.601784
H	1.814705	-0.162406	-1.828741
H	3.011740	-2.610983	1.477341
H	4.204449	-0.685621	2.453921
H	4.222762	1.489644	1.302111
H	4.326191	4.009465	-1.793874
H	1.492718	2.561592	1.069051
H	4.177132	6.266885	-0.795677
H	1.365076	4.802277	2.073568
H	2.702112	6.668936	1.152143

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	1.429486
O1	C10	1.336496
O2	C10	1.203772
O3	C21	1.362927
O3	C18	1.362945
C4	C7	1.509378
C4	C8	1.509155
C4	C6	1.521667
C4	C5	1.497846
C5	H27	1.087338
C5	C9	1.486092
C5	C6	1.505364
C6	H28	1.084952
C6	C10	1.478674
C7	H31	1.091920
C7	H29	1.091324
C7	H30	1.088951
C8	H33	1.092210
C8	H34	1.087047
C8	H32	1.091876
C9	H35	1.086226
C9	C11	1.333279
C11	C12	1.498154
C11	C13	1.498022
C12	H38	1.092843
C12	H36	1.089256
C12	H37	1.092811
C13	H39	1.088186
C13	H41	1.092947
C13	H40	1.092819
C14	C15	1.502767
C14	H43	1.089788
C14	H42	1.090749
C15	C17	1.390778
C15	C16	1.389169
C16	C18	1.387350
C16	H44	1.081961
C17	C19	1.385376
C17	H45	1.082903
C18	C20	1.389327
C19	C20	1.386145
C19	H46	1.081962
C20	H47	1.082348
C21	C23	1.390100
C21	C22	1.387800
C22	H48	1.082055
C22	C24	1.385966
C23	C25	1.386232
C23	H49	1.082439
C24	H50	1.082052
C24	C26	1.386870
C25	C26	1.387319
C25	H51	1.082051
C26	H52	1.081427

Total SCF energy

	Value	Units
Total Energy	-1117.84720360	Eh
Nuclear Repulsion	2204.32449620	Eh
Electronic Energy	-3322.17169980	Eh
One Electron Energy	-5897.46964411	Eh
Two Electron Energy	2575.29794431	Eh
Potential Energy	-2230.70651126	Eh
Kinetic Energy	1112.85930766	Eh
Virial Ratio	2.00448205
Dispersion correction	-0.024368281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.05369	32.79926	-0.25443
y	-6.02080	5.91911	-0.10169
z	7.90285	-6.99450	0.90835
μ [Debye]			2.41160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8472036	Eh
Final Single Point Energy	-1117.87157188
Nuclear Repulsion	2204.3244962	Eh
Dispersion correction	-0.024368281	Eh

Report data

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