Phenothrin_RS_CONF29_gas

Title:	Phenothrin_RS_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406152
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_CONF29_gas
O	-2.019339	1.487697	-1.391222
O	-1.528908	-0.698771	-1.467441
O	2.753259	1.053003	0.952888
C	-4.285707	-1.105762	-0.096475
C	-3.300194	-0.935186	1.007810
C	-3.353195	0.088355	-0.130289
C	-5.728356	-0.773269	0.208050
C	-4.143690	-2.236385	-1.085629
C	-2.150591	-1.852281	1.197846
C	-2.214619	0.202036	-1.060557
C	-1.040318	-1.560693	1.875838
C	0.051127	-2.572280	2.047696
C	-0.778682	-0.222813	2.497303
C	-0.917517	1.810236	-2.237388
C	0.259538	2.289474	-1.434086
C	0.980305	1.401027	-0.640522
C	0.623493	3.629975	-1.465121
C	2.054196	1.863380	0.106115
C	1.698506	4.081616	-0.714912
C	2.421566	3.201488	0.070694
C	3.223218	-0.161190	0.553798
C	3.473394	-0.493356	-0.771933
C	3.501098	-1.070049	1.567852
C	3.985317	-1.747534	-1.071369
C	4.021269	-2.313928	1.252791
C	4.260916	-2.663469	-0.068386
H	-3.711627	-0.535477	1.931167
H	-3.807826	1.039972	0.119487
H	-6.240684	-1.640038	0.629507
H	-6.261851	-0.479097	-0.697496
H	-5.818090	0.043369	0.925635
H	-4.641424	-1.982757	-2.023216
H	-4.629381	-3.130497	-0.689397
H	-3.113251	-2.485375	-1.318809
H	-2.240966	-2.844470	0.769069
H	0.976234	-2.233534	1.575634
H	-0.212188	-3.535050	1.611597
H	0.280018	-2.731678	3.104801
H	-1.545704	0.513700	2.265485
H	0.178338	0.181186	2.157599
H	-0.708738	-0.305360	3.585280
H	-1.270974	2.606983	-2.892464
H	-0.646639	0.955187	-2.858361
H	0.704369	0.353462	-0.610206
H	0.061486	4.326340	-2.075025
H	1.977050	5.126596	-0.742416
H	3.262186	3.540453	0.661401
H	3.275118	0.211108	-1.568451
H	3.306906	-0.794033	2.596193
H	4.173365	-2.004305	-2.105519
H	4.232394	-3.016647	2.048000
H	4.659528	-3.638455	-0.312974

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	1.341789
O1	C14	1.426198
O2	C10	1.202999
O3	C18	1.364707
O3	C21	1.361763
C4	C7	1.511464
C4	C8	1.508941
C4	C5	1.489892
C4	C6	1.515466
C5	H27	1.087029
C5	C9	1.482823
C5	C6	1.531573
C6	H28	1.083814
C6	C10	1.474679
C7	H29	1.091510
C7	H31	1.090815
C7	H30	1.091406
C8	H34	1.085437
C8	H32	1.091392
C8	H33	1.091939
C9	C11	1.333193
C9	H35	1.084646
C11	C12	1.498031
C11	C13	1.498197
C12	H36	1.092435
C12	H38	1.093284
C12	H37	1.089240
C13	H39	1.088354
C13	H41	1.093344
C13	H40	1.092932
C14	H42	1.090350
C14	H43	1.090913
C14	C15	1.503470
C15	C16	1.392331
C15	C17	1.389377
C16	C18	1.387256
C16	H44	1.083721
C17	C19	1.386523
C17	H45	1.082940
C18	C20	1.388074
C19	H46	1.081816
C19	C20	1.383697
C20	H47	1.081884
C21	C22	1.389419
C21	C23	1.389801
C22	C24	1.387332
C22	H48	1.081676
C23	C25	1.384585
C23	H49	1.082303
C24	H50	1.082016
C24	C26	1.385953
C25	H51	1.082010
C25	C26	1.387486
C26	H52	1.081348

Total SCF energy

	Value	Units
Total Energy	-1117.84378937	Eh
Nuclear Repulsion	2338.55436173	Eh
Electronic Energy	-3456.39815110	Eh
One Electron Energy	-6166.11226388	Eh
Two Electron Energy	2709.71411278	Eh
Potential Energy	-2230.69950777	Eh
Kinetic Energy	1112.85571840	Eh
Virial Ratio	2.00448223
Dispersion correction	-0.028132610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.75258	16.51011	-0.24247
y	-11.88486	12.27281	0.38795
z	6.03265	-6.09479	-0.06214
μ [Debye]			1.17353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84378937	Eh
Final Single Point Energy	-1117.87192198
Nuclear Repulsion	2338.55436173	Eh
Dispersion correction	-0.028132610	Eh

Report data

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