Phenothrin_RS_CONF175_gas

Title:	Phenothrin_RS_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410334
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_CONF175_gas
O	-1.900070	0.082730	-1.203383
O	-2.997134	2.027053	-1.261378
O	3.090207	0.585313	0.872750
C	-4.392111	-1.144548	0.047132
C	-3.583033	-0.648613	1.198224
C	-3.904905	0.291039	0.040073
C	-5.880499	-1.304320	0.260062
C	-3.827412	-2.181494	-0.893522
C	-2.228225	-1.170172	1.511242
C	-2.902502	0.893247	-0.865635
C	-1.231384	-0.468429	2.050950
C	0.055497	-1.125797	2.446976
C	-1.302647	1.003602	2.315278
C	-0.864199	0.619153	-2.027235
C	0.169471	1.344549	-1.212167
C	1.173207	0.617077	-0.583845
C	0.119136	2.725364	-1.050716
C	2.123230	1.267497	0.191764
C	1.068036	3.364250	-0.267772
C	2.076004	2.643875	0.353897
C	3.746920	-0.446020	0.266792
C	4.029999	-1.562958	1.039613
C	4.172333	-0.376721	-1.054394
C	4.748744	-2.612230	0.487667
C	4.880714	-1.437936	-1.595893
C	5.173115	-2.558250	-0.831388
H	-4.163535	-0.401845	2.084954
H	-4.672964	1.023344	0.260898
H	-6.424879	-1.200972	-0.680357
H	-6.275795	-0.561774	0.954488
H	-6.106961	-2.290861	0.669300
H	-4.235985	-2.054348	-1.897473
H	-4.115201	-3.176954	-0.548970
H	-2.744807	-2.158620	-0.969116
H	-2.075879	-2.232883	1.345566
H	0.191582	-1.084712	3.531001
H	0.913895	-0.613406	2.010370
H	0.093357	-2.172083	2.145070
H	-2.274347	1.433672	2.081428
H	-0.552820	1.532706	1.721070
H	-1.081169	1.222923	3.362740
H	-1.280568	1.268285	-2.798625
H	-0.421676	-0.248807	-2.515495
H	1.208533	-0.460740	-0.694088
H	-0.669136	3.293718	-1.524206
H	1.027138	4.438113	-0.142493
H	2.821950	3.137269	0.962834
H	3.692069	-1.599946	2.067149
H	3.957108	0.497844	-1.654814
H	4.970951	-3.480481	1.093986
H	5.214163	-1.381301	-2.623769
H	5.729932	-3.380374	-1.259897

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	1.332622
O1	C14	1.428114
O2	C10	1.204609
O3	C21	1.364590
O3	C18	1.365343
C4	C7	1.512007
C4	C8	1.509626
C4	C5	1.491835
C4	C6	1.516024
C5	H27	1.088194
C5	C9	1.485096
C5	C6	1.525733
C6	H28	1.083951
C6	C10	1.479112
C7	H31	1.091798
C7	H30	1.090807
C7	H29	1.091521
C8	H33	1.092007
C8	H34	1.085482
C8	H32	1.091337
C9	C11	1.333199
C9	H35	1.086284
C11	C13	1.497272
C11	C12	1.498343
C12	H36	1.093306
C12	H38	1.089631
C12	H37	1.090879
C13	H40	1.093286
C13	H41	1.092854
C13	H39	1.088047
C14	H43	1.089761
C14	H42	1.090769
C14	C15	1.503000
C15	C16	1.389781
C15	C17	1.391133
C16	H44	1.084016
C16	C18	1.388222
C17	C19	1.386213
C17	H45	1.081014
C18	C20	1.386699
C19	H46	1.081919
C19	C20	1.386150
C20	H47	1.081978
C21	C23	1.389716
C21	C22	1.387421
C22	C24	1.386438
C22	H48	1.082310
C23	H49	1.082446
C23	C25	1.386074
C24	H50	1.082062
C24	C26	1.386691
C25	C26	1.387469
C25	H51	1.082093
C26	H52	1.081459

Total SCF energy

	Value	Units
Total Energy	-1117.84105702	Eh
Nuclear Repulsion	2343.30097580	Eh
Electronic Energy	-3461.14203282	Eh
One Electron Energy	-6175.32575698	Eh
Two Electron Energy	2714.18372416	Eh
Potential Energy	-2230.70332174	Eh
Kinetic Energy	1112.86226472	Eh
Virial Ratio	2.00447386
Dispersion correction	-0.029798231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.86755	16.17064	0.30309
y	-10.31239	9.55227	-0.76012
z	6.28148	-6.33222	-0.05074
μ [Debye]			2.08399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84105702	Eh
Final Single Point Energy	-1117.87085525
Nuclear Repulsion	2343.3009758	Eh
Dispersion correction	-0.029798231	Eh

Report data

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