Phenothrin_RR_CONF142_gas

Title:	Phenothrin_RR_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417661
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_CONF142_gas
O	0.318741	-2.298374	-1.196035
O	-0.434888	-0.192854	-1.306370
O	3.796985	1.813921	0.458922
C	-2.328684	-1.156583	0.981636
C	-3.073166	-1.181901	-0.319597
C	-1.737865	-1.876775	-0.218214
C	-2.813145	-2.040656	2.105037
C	-1.750190	0.151011	1.463544
C	-4.301970	-1.990419	-0.508348
C	-0.575719	-1.335544	-0.954799
C	-5.548123	-1.516840	-0.473565
C	-6.729023	-2.413863	-0.690407
C	-5.878881	-0.077802	-0.220660
C	1.546824	-1.920163	-1.823494
C	2.521053	-1.377781	-0.816548
C	2.694406	-0.007375	-0.674357
C	3.232032	-2.251298	0.000301
C	3.561680	0.482714	0.294420
C	4.108310	-1.754305	0.950864
C	4.271579	-0.387279	1.109127
C	2.784900	2.723404	0.357985
C	3.119511	3.973690	-0.144038
C	1.487890	2.460744	0.781973
C	2.152722	4.963235	-0.220019
C	0.529119	3.457460	0.689079
C	0.852289	4.710552	0.190938
H	-3.034252	-0.247249	-0.871530
H	-1.761186	-2.959508	-0.154556
H	-2.005481	-2.245190	2.809805
H	-3.198382	-2.995963	1.751038
H	-3.619606	-1.550129	2.653302
H	-1.465876	0.813411	0.649385
H	-0.868439	-0.017487	2.086034
H	-2.488647	0.670106	2.078048
H	-4.164140	-3.052464	-0.690629
H	-6.432739	-3.449261	-0.854092
H	-7.313925	-2.092697	-1.555920
H	-7.404667	-2.389046	0.168214
H	-6.426775	0.350294	-1.063585
H	-5.000329	0.539057	-0.044552
H	-6.529286	0.019023	0.651933
H	1.367298	-1.204487	-2.627067
H	1.926063	-2.841046	-2.266097
H	2.139005	0.671963	-1.307951
H	3.101618	-3.320739	-0.109308
H	4.665281	-2.433932	1.582155
H	4.947167	0.011062	1.854543
H	4.134821	4.162977	-0.466852
H	1.218284	1.489442	1.174902
H	2.419238	5.936258	-0.611185
H	-0.481046	3.246061	1.014462
H	0.097763	5.482247	0.122174

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	1.430013
O1	C10	1.336149
O2	C10	1.203817
O3	C18	1.361815
O3	C21	1.364428
C4	C8	1.508871
C4	C5	1.499367
C4	C6	1.519007
C4	C7	1.509410
C5	H27	1.086149
C5	C6	1.508694
C5	C9	1.483000
C6	C10	1.478537
C6	H28	1.084853
C7	H29	1.091262
C7	H31	1.091600
C7	H30	1.089190
C8	H33	1.092415
C8	H34	1.091968
C8	H32	1.087411
C9	C11	1.333561
C9	H35	1.086353
C11	C12	1.498731
C11	C13	1.498063
C12	H37	1.092873
C12	H36	1.089324
C12	H38	1.092859
C13	H41	1.092621
C13	H39	1.092692
C13	H40	1.087834
C14	H43	1.089837
C14	H42	1.090941
C14	C15	1.502412
C15	C16	1.388626
C15	C17	1.391318
C16	C18	1.389561
C16	H44	1.082318
C17	H45	1.082925
C17	C19	1.385076
C18	C20	1.387297
C19	C20	1.385808
C19	H46	1.081960
C20	H47	1.082007
C21	C23	1.389601
C21	C22	1.388239
C22	H48	1.082078
C22	C24	1.385516
C23	C25	1.386115
C23	H49	1.081900
C24	C26	1.387033
C24	H50	1.082042
C25	C26	1.386659
C25	H51	1.082126
C26	H52	1.081458

Total SCF energy

	Value	Units
Total Energy	-1117.84754678	Eh
Nuclear Repulsion	2259.31592342	Eh
Electronic Energy	-3377.16347019	Eh
One Electron Energy	-6007.45123855	Eh
Two Electron Energy	2630.28776836	Eh
Potential Energy	-2230.70792184	Eh
Kinetic Energy	1112.86037507	Eh
Virial Ratio	2.00448140
Dispersion correction	-0.025603225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.88072	33.28042	-0.60030
y	-7.05182	6.46848	-0.58334
z	5.87460	-5.64048	0.23412
μ [Debye]			2.20926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84754678	Eh
Final Single Point Energy	-1117.87315
Nuclear Repulsion	2259.31592342	Eh
Dispersion correction	-0.025603225	Eh

Report data

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