Bioresmethrin_CONF15_gas

Title:	Bioresmethrin_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454326
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_CONF15_gas
O	-1.904882	2.273030	0.874290
O	-2.111889	1.822140	-1.307802
O	2.380388	2.093944	0.818878
C	-3.792826	-0.644135	-0.397360
C	-2.355262	-1.037362	-0.473392
C	-2.756213	0.192613	0.323180
C	-4.488303	-0.128315	-1.633312
C	-4.704869	-1.438351	0.508009
C	-1.823144	-2.247138	0.202633
C	-2.255670	1.496150	-0.156898
C	-0.758519	-2.305403	1.005751
C	-0.328916	-3.606276	1.615238
C	0.086871	-1.126417	1.383195
C	-1.035640	3.376366	0.593944
C	0.351656	2.879456	0.379961
C	0.927081	2.366435	-0.826454
C	1.289399	2.683042	1.337142
C	2.153330	1.898859	-0.498337
C	3.191859	1.167628	-1.270779
C	3.214694	-0.302214	-0.920852
C	4.110774	-0.797031	0.018754
C	2.304086	-1.177579	-1.503672
C	4.104407	-2.141184	0.363435
C	2.294677	-2.521016	-1.164024
C	3.197659	-3.007465	-0.228481
H	-1.882600	-0.795289	-1.423045
H	-2.738479	0.079843	1.400869
H	-5.294540	0.557637	-1.367043
H	-3.817107	0.393373	-2.309653
H	-4.934471	-0.963494	-2.176984
H	-5.102973	-2.309596	-0.016142
H	-4.193588	-1.796386	1.401539
H	-5.552841	-0.830335	0.827987
H	-2.352184	-3.173166	-0.009312
H	-0.322481	-3.543953	2.706584
H	0.691369	-3.855109	1.313117
H	-0.980093	-4.432063	1.330107
H	1.146291	-1.367331	1.272898
H	-0.067187	-0.863038	2.433853
H	-0.107619	-0.240111	0.784541
H	-1.091780	4.009096	1.478889
H	-1.395441	3.951315	-0.259960
H	0.467932	2.339737	-1.800334
H	1.311466	2.904087	2.392368
H	4.176864	1.609702	-1.098366
H	2.974738	1.296303	-2.332504
H	4.821651	-0.126122	0.485914
H	1.586620	-0.802431	-2.224111
H	4.810543	-2.512076	1.094914
H	1.575547	-3.186420	-1.623306
H	3.195890	-4.057100	0.035485

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	1.337888
O1	C14	1.432315
O2	C10	1.204791
O3	C18	1.350803
O3	C17	1.343834
C4	C7	1.509084
C4	C6	1.514560
C4	C5	1.492313
C4	C8	1.510726
C5	H26	1.088048
C5	C9	1.484492
C5	C6	1.519252
C6	C10	1.476559
C6	H27	1.083718
C7	H29	1.086324
C7	H28	1.091534
C7	H30	1.091865
C8	H33	1.091387
C8	H31	1.091920
C8	H32	1.089951
C9	H34	1.087351
C9	C11	1.334848
C11	C12	1.499434
C11	C13	1.499052
C12	H35	1.093143
C12	H37	1.089612
C12	H36	1.092784
C13	H40	1.087084
C13	H39	1.094068
C13	H38	1.092051
C14	H41	1.089324
C14	H42	1.090493
C14	C15	1.489060
C15	C17	1.354303
C15	C16	1.431692
C16	C18	1.352766
C16	H43	1.077020
C17	H44	1.078355
C18	C19	1.486576
C19	H45	1.093339
C19	C20	1.511094
C19	H46	1.091311
C20	C21	1.389483
C20	C22	1.391097
C21	H47	1.083376
C21	C23	1.387657
C22	C24	1.385739
C22	H48	1.083755
C23	H49	1.082243
C23	C25	1.386722
C24	H50	1.082058
C24	C25	1.388254
C25	H51	1.082319

Total SCF energy

	Value	Units
Total Energy	-1079.73017298	Eh
Nuclear Repulsion	2253.12903077	Eh
Electronic Energy	-3332.85920374	Eh
One Electron Energy	-5944.72565569	Eh
Two Electron Energy	2611.86645194	Eh
Potential Energy	-2154.64228240	Eh
Kinetic Energy	1074.91210943	Eh
Virial Ratio	2.00448229
Dispersion correction	-0.029708565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.98698	12.26560	0.27862
y	-16.81963	16.56919	-0.25044
z	2.73089	-2.22132	0.50956
μ [Debye]			1.60759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73017298	Eh
Final Single Point Energy	-1079.75988154
Nuclear Repulsion	2253.12903077	Eh
Dispersion correction	-0.029708565	Eh

Report data

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