Bioresmethrin_CONF14_gas

Title:	Bioresmethrin_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454322
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_CONF14_gas
O	-1.956065	2.245815	0.776957
O	-2.080461	1.671487	-1.382076
O	2.347512	2.134701	0.873322
C	-3.906125	-0.668397	-0.361128
C	-2.489876	-1.124466	-0.443622
C	-2.822196	0.151502	0.310951
C	-4.593184	-0.165292	-1.606901
C	-4.839671	-1.384189	0.586694
C	-1.970323	-2.306381	0.289206
C	-2.276482	1.414874	-0.221135
C	-0.811190	-2.338146	0.949881
C	-0.350522	-3.577533	1.654738
C	0.106490	-1.156527	1.064132
C	-1.082050	3.335149	0.465173
C	0.318107	2.846564	0.325798
C	0.961583	2.322140	-0.840866
C	1.217088	2.701225	1.327990
C	2.186926	1.903513	-0.448119
C	3.294633	1.209215	-1.157231
C	3.356765	-0.259919	-0.809734
C	2.671691	-1.195260	-1.576924
C	4.063552	-0.697429	0.305042
C	2.696603	-2.541112	-1.244615
C	4.088489	-2.042400	0.643182
C	3.405765	-2.968823	-0.131752
H	-2.020606	-0.936888	-1.407185
H	-2.793303	0.077247	1.391677
H	-5.071575	-0.998937	-2.124680
H	-5.372969	0.556091	-1.355224
H	-3.908182	0.313006	-2.301867
H	-5.283383	-2.257231	0.103486
H	-4.332534	-1.728017	1.488195
H	-5.655448	-0.727087	0.892746
H	-2.575180	-3.208504	0.252747
H	0.603428	-3.921088	1.247005
H	-1.069565	-4.391933	1.572196
H	-0.180626	-3.383566	2.716933
H	-0.027160	-0.428122	0.267271
H	1.150781	-1.471032	1.044377
H	-0.047510	-0.636026	2.013691
H	-1.172781	4.016020	1.310698
H	-1.414707	3.859609	-0.431198
H	0.546020	2.256583	-1.832523
H	1.184815	2.948791	2.377075
H	4.248955	1.689799	-0.924659
H	3.138506	1.332108	-2.229961
H	2.106857	-0.867016	-2.441476
H	4.600246	0.019440	0.914598
H	2.157385	-3.255423	-1.852647
H	4.644686	-2.367737	1.512684
H	3.429340	-4.019090	0.128189

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	1.337654
O1	C14	1.431000
O2	C10	1.205014
O3	C18	1.351089
O3	C17	1.343700
C4	C7	1.509011
C4	C6	1.516188
C4	C8	1.510706
C4	C5	1.490156
C5	H26	1.088050
C5	C9	1.484552
C5	C6	1.519181
C6	C10	1.475476
C6	H27	1.083659
C7	H30	1.086726
C7	H29	1.091696
C7	H28	1.091750
C8	H33	1.091303
C8	H32	1.090004
C8	H31	1.092050
C9	H34	1.086742
C9	C11	1.334575
C11	C12	1.498372
C11	C13	1.500471
C12	H37	1.093044
C12	H36	1.089534
C12	H35	1.092839
C13	H40	1.093755
C13	H38	1.087853
C13	H39	1.090801
C14	H41	1.089371
C14	H42	1.090504
C14	C15	1.489490
C15	C17	1.354134
C15	C16	1.431847
C16	C18	1.353131
C16	H43	1.077207
C17	H44	1.078383
C18	C19	1.487247
C19	H45	1.093518
C19	C20	1.510950
C19	H46	1.090976
C20	C22	1.390571
C20	C21	1.390241
C21	C23	1.386495
C21	H47	1.083620
C22	C24	1.387050
C22	H48	1.083282
C23	C25	1.387196
C23	H49	1.081989
C24	H50	1.082235
C24	C25	1.387406
C25	H51	1.082213

Total SCF energy

	Value	Units
Total Energy	-1079.73033477	Eh
Nuclear Repulsion	2239.99032043	Eh
Electronic Energy	-3319.72065520	Eh
One Electron Energy	-5918.50505995	Eh
Two Electron Energy	2598.78440475	Eh
Potential Energy	-2154.64601876	Eh
Kinetic Energy	1074.91568400	Eh
Virial Ratio	2.00447910
Dispersion correction	-0.029137802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.22086	12.50778	0.28692
y	-16.39800	16.19663	-0.20137
z	2.50957	-2.01081	0.49876
μ [Debye]			1.54952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73033477	Eh
Final Single Point Energy	-1079.75947257
Nuclear Repulsion	2239.99032043	Eh
Dispersion correction	-0.029137802	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License