Bioresmethrin_CONF8_gas

Title:	Bioresmethrin_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454434
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF8_gas
O	-1.741460	2.193189	1.035820
O	-2.461801	1.832499	-1.051848
O	1.886271	1.985174	-1.328592
C	-4.119684	-0.495139	0.288489
C	-2.861310	-1.010755	-0.317108
C	-2.802437	0.172621	0.636520
C	-5.121560	0.208183	-0.594335
C	-4.757374	-1.271638	1.416224
C	-2.226132	-2.296643	0.066424
C	-2.353621	1.467933	0.091859
C	-0.909303	-2.513685	0.044807
C	-0.327330	-3.837333	0.437706
C	0.090216	-1.471629	-0.352089
C	-0.949218	3.293709	0.580675
C	0.347591	2.794513	0.047985
C	1.496541	2.402512	0.805402
C	0.650123	2.508733	-1.240378
C	2.397314	1.919709	-0.081075
C	3.745304	1.312493	0.077915
C	3.715494	-0.193200	-0.046049
C	3.550857	-0.988708	1.082566
C	3.820527	-0.808941	-1.288271
C	3.495924	-2.369907	0.976014
C	3.766428	-2.190487	-1.399137
C	3.603138	-2.975496	-0.267260
H	-2.721072	-0.718831	-1.355099
H	-2.428526	-0.042649	1.630454
H	-4.654592	0.732086	-1.424230
H	-5.822561	-0.518951	-1.008277
H	-5.701459	0.935141	-0.022638
H	-5.412583	-2.052288	1.023919
H	-4.020642	-1.751557	2.060511
H	-5.364249	-0.613922	2.040502
H	-2.883986	-3.108922	0.362074
H	-1.092534	-4.551303	0.740991
H	0.376707	-3.721154	1.265568
H	0.238978	-4.276544	-0.387269
H	0.706718	-1.179926	0.501561
H	-0.362097	-0.568717	-0.756188
H	0.784565	-1.861825	-1.099042
H	-0.795727	3.915196	1.462152
H	-1.487433	3.883741	-0.161735
H	1.624416	2.470180	1.874080
H	0.093364	2.612837	-2.156929
H	4.129149	1.596400	1.059095
H	4.434832	1.734622	-0.658301
H	3.463575	-0.522256	2.056968
H	3.946672	-0.203563	-2.177689
H	3.372049	-2.973850	1.865563
H	3.853142	-2.655200	-2.372690
H	3.563479	-4.053389	-0.353030

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	1.430367
O1	C10	1.338581
O2	C10	1.205271
O3	C18	1.349722
O3	C17	1.345347
C4	C6	1.517290
C4	C7	1.509237
C4	C5	1.488661
C4	C8	1.510426
C5	C9	1.484606
C5	H26	1.087342
C5	C6	1.520938
C6	H27	1.083538
C6	C10	1.475102
C7	H29	1.091547
C7	H28	1.086857
C7	H30	1.091599
C8	H32	1.090047
C8	H33	1.091151
C8	H31	1.092070
C9	C11	1.334771
C9	H34	1.086268
C11	C13	1.497480
C11	C12	1.498368
C12	H35	1.089620
C12	H36	1.092942
C12	H37	1.092792
C13	H40	1.091931
C13	H38	1.092650
C13	H39	1.087719
C14	H41	1.089407
C14	H42	1.090406
C14	C15	1.488176
C15	C16	1.430885
C15	C17	1.353911
C16	H43	1.078426
C16	C18	1.352898
C17	H44	1.077443
C18	C19	1.486965
C19	C20	1.511081
C19	H45	1.091171
C19	H46	1.093460
C20	C21	1.390579
C20	C22	1.390426
C21	H47	1.083815
C21	C23	1.386392
C22	C24	1.387043
C22	H48	1.083263
C23	C25	1.387070
C23	H49	1.082308
C24	C25	1.387101
C24	H50	1.082258
C25	H51	1.082027

Total SCF energy

	Value	Units
Total Energy	-1079.73111978	Eh
Nuclear Repulsion	2217.94336578	Eh
Electronic Energy	-3297.67448556	Eh
One Electron Energy	-5874.37261482	Eh
Two Electron Energy	2576.69812927	Eh
Potential Energy	-2154.65131474	Eh
Kinetic Energy	1074.92019496	Eh
Virial Ratio	2.00447561
Dispersion correction	-0.028470812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.56781	12.10508	0.53727
y	-16.49352	16.22634	-0.26718
z	4.16540	-3.52637	0.63902
μ [Debye]			2.22809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73111978	Eh
Final Single Point Energy	-1079.75959059
Nuclear Repulsion	2217.94336578	Eh
Dispersion correction	-0.028470812	Eh

Report data

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