Phenothrin_RS_CONF220_gas

Title:	Phenothrin_RS_CONF220_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462045
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF220_gas
O	-1.905584	0.891278	-1.703111
O	-3.058056	-0.915080	-1.060863
O	3.054807	0.734847	0.239958
C	-5.068106	1.029195	0.250529
C	-3.953150	0.947487	1.235751
C	-3.653576	1.256050	-0.235276
C	-5.925258	2.274413	0.293140
C	-5.848925	-0.203760	-0.134070
C	-3.530283	-0.325701	1.869091
C	-2.884592	0.273709	-1.023381
C	-2.297625	-0.579117	2.309076
C	-1.954763	-1.881268	2.964794
C	-1.157402	0.380243	2.166410
C	-0.971941	0.061868	-2.392279
C	0.069742	-0.477137	-1.451749
C	1.119531	0.344383	-1.052325
C	-0.010124	-1.771290	-0.952718
C	2.069712	-0.122303	-0.160409
C	0.948007	-2.232261	-0.060524
C	1.988737	-1.413696	0.345589
C	4.360884	0.396682	0.048520
C	5.291914	1.039056	0.855934
C	4.780007	-0.508052	-0.919927
C	6.641189	0.775381	0.690993
C	6.135362	-0.765859	-1.067599
C	7.072307	-0.131177	-0.267691
H	-3.835593	1.823225	1.869399
H	-3.387836	2.285753	-0.445554
H	-6.371877	2.476327	-0.682014
H	-5.352673	3.156076	0.584769
H	-6.736963	2.156141	1.013337
H	-6.676318	-0.340771	0.565212
H	-5.254227	-1.111318	-0.140053
H	-6.278517	-0.085544	-1.130116
H	-4.290605	-1.089757	1.993979
H	-1.169508	-2.396737	2.405831
H	-2.814552	-2.546798	3.031111
H	-1.568866	-1.725782	3.975519
H	-1.438992	1.312584	1.681367
H	-0.353378	-0.068365	1.577744
H	-0.728395	0.624402	3.141688
H	-0.514604	0.714747	-3.135781
H	-1.481274	-0.747275	-2.918006
H	1.202380	1.356612	-1.430058
H	-0.830438	-2.410986	-1.246683
H	0.878617	-3.238641	0.330958
H	2.731555	-1.771505	1.047149
H	4.951137	1.742545	1.604292
H	4.064291	-1.006675	-1.560150
H	7.360533	1.280422	1.322250
H	6.456510	-1.470148	-1.823846
H	8.126506	-0.338443	-0.390832

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	1.426381
O1	C10	1.342342
O2	C10	1.201963
O3	C18	1.365801
O3	C21	1.362660
C4	C6	1.512734
C4	C7	1.512314
C4	C5	1.490123
C4	C8	1.509229
C5	H27	1.087312
C5	C6	1.532604
C5	C9	1.483558
C6	C10	1.475615
C6	H28	1.084031
C7	H30	1.090977
C7	H29	1.091404
C7	H31	1.091575
C8	H33	1.085064
C8	H34	1.091161
C8	H32	1.091946
C9	H35	1.085112
C9	C11	1.333136
C11	C12	1.497704
C11	C13	1.496941
C12	H38	1.093004
C12	H36	1.093057
C12	H37	1.089296
C13	H39	1.088035
C13	H41	1.093082
C13	H40	1.092809
C14	H42	1.090047
C14	C15	1.503405
C14	H43	1.091110
C15	C17	1.389332
C15	C16	1.391579
C16	C18	1.384252
C16	H44	1.083584
C17	H45	1.080991
C17	C19	1.387991
C18	C20	1.389348
C19	C20	1.384953
C19	H46	1.082069
C20	H47	1.082586
C21	C22	1.389740
C21	C23	1.389999
C22	C24	1.384656
C22	H48	1.082158
C23	H49	1.082017
C23	C25	1.387537
C24	C26	1.388087
C24	H50	1.082131
C25	C26	1.385835
C25	H51	1.082159
C26	H52	1.081415

Total SCF energy

	Value	Units
Total Energy	-1117.84413757	Eh
Nuclear Repulsion	2275.35719849	Eh
Electronic Energy	-3393.20133605	Eh
One Electron Energy	-6039.63712469	Eh
Two Electron Energy	2646.43578863	Eh
Potential Energy	-2230.70762489	Eh
Kinetic Energy	1112.86348733	Eh
Virial Ratio	2.00447553
Dispersion correction	-0.027571132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.83012	21.09857	0.26845
y	-0.64726	0.77680	0.12954
z	9.76110	-9.78149	-0.02039
μ [Debye]			0.75941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84413757	Eh
Final Single Point Energy	-1117.8717087
Nuclear Repulsion	2275.35719849	Eh
Dispersion correction	-0.027571132	Eh

Report data

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