Phenothrin_RS_CONF92_gas

Title:	Phenothrin_RS_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410245
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_CONF92_gas
O	-2.137272	2.057768	0.305354
O	-2.552483	0.733316	-1.445286
O	2.935949	1.199989	0.907599
C	-4.593559	-0.722799	0.363673
C	-3.287322	-1.335355	0.732262
C	-3.436581	0.188681	0.719584
C	-5.690010	-0.782494	1.402528
C	-5.124939	-0.814077	-1.046083
C	-2.412144	-2.030614	-0.240929
C	-2.687933	0.979860	-0.277534
C	-1.093899	-2.161660	-0.095007
C	-0.259479	-2.861769	-1.122167
C	-0.338390	-1.570400	1.055388
C	-1.367390	2.910932	-0.534320
C	-0.015414	2.343218	-0.866950
C	0.851622	1.972424	0.155296
C	0.390624	2.206703	-2.186634
C	2.116343	1.491726	-0.143426
C	1.663742	1.739167	-2.477781
C	2.537063	1.383248	-1.464047
C	3.683295	0.061269	0.917874
C	3.297278	-1.111482	0.279001
C	4.856917	0.098626	1.660179
C	4.095603	-2.240318	0.388050
C	5.640234	-1.038821	1.764955
C	5.268388	-2.213572	1.127056
H	-3.237663	-1.733307	1.743079
H	-3.492619	0.658272	1.695003
H	-5.296584	-0.726383	2.418593
H	-6.247266	-1.717144	1.316515
H	-6.396763	0.039274	1.274486
H	-4.350964	-0.799690	-1.806492
H	-5.801779	0.017205	-1.250752
H	-5.697678	-1.737067	-1.157779
H	-2.882579	-2.454260	-1.121539
H	0.314546	-3.679181	-0.678398
H	0.462364	-2.171076	-1.567198
H	-0.863388	-3.272113	-1.930332
H	0.420221	-2.259088	1.432742
H	-0.979236	-1.287967	1.888462
H	0.189406	-0.667943	0.735549
H	-1.256900	3.832008	0.039636
H	-1.913434	3.149662	-1.449593
H	0.553700	2.060833	1.193278
H	-0.290387	2.460838	-2.988135
H	1.981083	1.647135	-3.508084
H	3.532051	1.026627	-1.696946
H	2.381358	-1.154652	-0.295083
H	5.143334	1.017439	2.154849
H	3.788325	-3.150763	-0.109811
H	6.551517	-1.001929	2.347173
H	5.884239	-3.098784	1.207757

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	1.343455
O1	C14	1.423257
O2	C10	1.201156
O3	C21	1.362099
O3	C18	1.364375
C4	C6	1.515278
C4	C5	1.489073
C4	C7	1.511618
C4	C8	1.509340
C5	H27	1.087466
C5	C9	1.482033
C5	C6	1.531380
C6	H28	1.084019
C6	C10	1.476713
C7	H29	1.091018
C7	H30	1.091560
C7	H31	1.091420
C8	H32	1.085111
C8	H34	1.091978
C8	H33	1.091344
C9	C11	1.332755
C9	H35	1.084555
C11	C12	1.497153
C11	C13	1.497929
C12	H37	1.093694
C12	H36	1.092977
C12	H38	1.089137
C13	H40	1.088331
C13	H41	1.093295
C13	H39	1.091869
C14	H42	1.090878
C14	H43	1.092191
C14	C15	1.503589
C15	C17	1.387469
C15	C16	1.390765
C16	C18	1.385577
C16	H44	1.083504
C17	C19	1.387150
C17	H45	1.082019
C18	C20	1.390256
C19	H46	1.081989
C19	C20	1.384567
C20	H47	1.082322
C21	C23	1.389173
C21	C22	1.390148
C22	C24	1.386898
C22	H48	1.081825
C23	H49	1.082105
C23	C25	1.385045
C24	H50	1.082218
C24	C26	1.386459
C25	H51	1.082024
C25	C26	1.387525
C26	H52	1.081381

Total SCF energy

	Value	Units
Total Energy	-1117.84257572	Eh
Nuclear Repulsion	2323.84978953	Eh
Electronic Energy	-3441.69236525	Eh
One Electron Energy	-6136.57627011	Eh
Two Electron Energy	2694.88390486	Eh
Potential Energy	-2230.70774150	Eh
Kinetic Energy	1112.86516578	Eh
Virial Ratio	2.00447261
Dispersion correction	-0.028454248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.69072	16.69961	0.00889
y	-14.47592	14.39361	-0.08232
z	0.06473	0.14142	0.20615
μ [Debye]			0.56467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84257572	Eh
Final Single Point Energy	-1117.87102997
Nuclear Repulsion	2323.84978953	Eh
Dispersion correction	-0.028454248	Eh

Report data

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