Bioresmethrin_CONF466_gas

Title:	Bioresmethrin_CONF466_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454399
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_CONF466_gas
O	-1.440291	2.160949	0.964159
O	-2.120329	1.408501	-1.029513
O	2.144748	2.047424	-1.600250
C	-4.090048	-0.302196	0.689432
C	-2.907227	-1.138763	0.307737
C	-2.683148	0.203354	0.959074
C	-4.937965	0.310854	-0.397875
C	-4.884276	-0.704006	1.908389
C	-2.539893	-2.378147	1.039381
C	-2.071060	1.293366	0.168223
C	-3.020874	-3.591586	0.767070
C	-2.574077	-4.800424	1.531443
C	-4.023570	-3.851669	-0.315741
C	-0.735907	3.230130	0.324015
C	0.578364	2.789859	-0.217123
C	1.816122	2.672949	0.492201
C	0.851120	2.388834	-1.481527
C	2.730873	2.220676	-0.397368
C	4.172973	1.884701	-0.281645
C	4.460723	0.412575	-0.463176
C	3.931608	-0.519461	0.424437
C	5.259691	-0.036956	-1.505495
C	4.203402	-1.869217	0.277791
C	5.533770	-1.389434	-1.657137
C	5.009271	-2.309079	-0.763736
H	-2.688772	-1.143914	-0.756965
H	-2.385185	0.189159	2.002094
H	-4.378594	0.515800	-1.306580
H	-5.753923	-0.369168	-0.651019
H	-5.387071	1.247590	-0.062052
H	-4.256552	-1.100783	2.705172
H	-5.436201	0.148934	2.307160
H	-5.608071	-1.479460	1.650138
H	-1.812784	-2.279522	1.840407
H	-1.856308	-4.549537	2.311380
H	-2.106203	-5.533302	0.869265
H	-3.422316	-5.303402	2.002249
H	-4.368916	-2.940676	-0.800934
H	-4.898793	-4.369701	0.084042
H	-3.604253	-4.504006	-1.085970
H	-0.596201	3.974879	1.106950
H	-1.350996	3.675791	-0.458851
H	1.994807	2.903331	1.530677
H	0.234275	2.288744	-2.359090
H	4.510157	2.208955	0.705566
H	4.752387	2.463173	-1.006806
H	3.294152	-0.183186	1.233792
H	5.672236	0.676103	-2.209230
H	3.786702	-2.581006	0.978333
H	6.157306	-1.722888	-2.476340
H	5.223494	-3.363415	-0.878526

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	1.431464
O1	C10	1.335696
O2	C10	1.204265
O3	C17	1.343179
O3	C18	1.349253
C4	C5	1.498199
C4	C6	1.519097
C4	C8	1.509339
C4	C7	1.508983
C5	C6	1.508552
C5	H26	1.086894
C5	C9	1.485365
C6	H27	1.084838
C6	C10	1.479264
C7	H28	1.086574
C7	H30	1.091764
C7	H29	1.091925
C8	H31	1.089189
C8	H32	1.091396
C8	H33	1.091743
C9	H34	1.086304
C9	C11	1.333390
C11	C13	1.498507
C11	C12	1.498393
C12	H36	1.092930
C12	H35	1.089238
C12	H37	1.092774
C13	H40	1.092988
C13	H38	1.088386
C13	H39	1.092794
C14	H41	1.089567
C14	C15	1.487944
C14	H42	1.090792
C15	C17	1.354228
C15	C16	1.431382
C16	H43	1.078627
C16	C18	1.353755
C17	H44	1.077327
C18	C19	1.485235
C19	C20	1.510930
C19	H46	1.093713
C19	H45	1.092437
C20	C21	1.391586
C20	C22	1.388113
C21	C23	1.384637
C21	H47	1.083737
C22	C24	1.388276
C22	H48	1.083462
C23	H49	1.082147
C23	C25	1.388410
C24	H50	1.082166
C24	C25	1.385284
C25	H51	1.081986

Total SCF energy

	Value	Units
Total Energy	-1079.73232344	Eh
Nuclear Repulsion	2080.57032004	Eh
Electronic Energy	-3160.30264348	Eh
One Electron Energy	-5599.64028320	Eh
Two Electron Energy	2439.33763972	Eh
Potential Energy	-2154.64841345	Eh
Kinetic Energy	1074.91609001	Eh
Virial Ratio	2.00448057
Dispersion correction	-0.022576020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.94022	22.91507	-0.02516
y	-19.93695	19.73451	-0.20244
z	6.97369	-6.33725	0.63644
μ [Debye]			1.69877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73232344	Eh
Final Single Point Energy	-1079.75489946
Nuclear Repulsion	2080.57032004	Eh
Dispersion correction	-0.022576020	Eh

Report data

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