Bioresmethrin_CONF382_gas

Title:	Bioresmethrin_CONF382_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454389
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_CONF382_gas
O	-0.990890	1.545524	1.286169
O	-2.316606	1.864174	-0.487867
O	1.708498	1.642782	-2.182979
C	-4.258715	0.011837	1.159688
C	-3.587072	-0.767305	0.068673
C	-2.749157	0.058653	1.022001
C	-5.103222	1.202978	0.776222
C	-4.791614	-0.723372	2.366483
C	-3.469976	-2.238600	0.091832
C	-2.028982	1.242947	0.503071
C	-3.849330	-3.085944	-0.867146
C	-3.645052	-4.563539	-0.712009
C	-4.496116	-2.678215	-2.155852
C	-0.121135	2.591137	0.839518
C	0.819123	2.108676	-0.206893
C	2.030019	1.370067	-0.011718
C	0.681890	2.234274	-1.547185
C	2.526034	1.115606	-1.244926
C	3.732956	0.389216	-1.728936
C	4.610887	-0.037980	-0.585065
C	5.563917	0.831985	-0.066021
C	4.463438	-1.291640	-0.003064
C	6.356370	0.456536	1.007604
C	5.254118	-1.671761	1.071926
C	6.203226	-0.797963	1.580017
H	-3.685287	-0.317186	-0.913273
H	-2.204880	-0.490796	1.782536
H	-4.741005	1.708602	-0.114948
H	-6.127948	0.878796	0.585500
H	-5.135249	1.932719	1.587810
H	-5.779096	-1.136950	2.154299
H	-4.153833	-1.548876	2.679521
H	-4.889194	-0.044800	3.215564
H	-3.019007	-2.666539	0.982651
H	-4.593324	-5.102747	-0.781105
H	-3.184363	-4.817431	0.241919
H	-3.005925	-4.956519	-1.506964
H	-3.911231	-3.027826	-3.010240
H	-4.624714	-1.603313	-2.259020
H	-5.484104	-3.136288	-2.248895
H	0.422001	2.897953	1.732799
H	-0.699360	3.445316	0.484940
H	2.469683	1.071495	0.926217
H	-0.079209	2.689401	-2.159188
H	4.297350	1.028271	-2.415064
H	3.428773	-0.484678	-2.313929
H	5.684979	1.814383	-0.506863
H	3.721460	-1.977558	-0.394212
H	7.096083	1.143833	1.396819
H	5.129307	-2.652659	1.511635
H	6.822853	-1.093944	2.416176

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	1.335077
O1	C14	1.431530
O2	C10	1.204412
O3	C18	1.351378
O3	C17	1.344627
C4	C6	1.516547
C4	C8	1.510254
C4	C7	1.509654
C4	C5	1.499493
C5	C6	1.514313
C5	H26	1.084653
C5	C9	1.476129
C6	C10	1.480031
C6	H27	1.084687
C7	H28	1.086757
C7	H29	1.091573
C7	H30	1.091890
C8	H31	1.091416
C8	H33	1.091293
C8	H32	1.089135
C9	H34	1.086307
C9	C11	1.334743
C11	C13	1.498445
C11	C12	1.499695
C12	H35	1.093041
C12	H36	1.089346
C12	H37	1.093101
C13	H38	1.092839
C13	H39	1.087472
C13	H40	1.092981
C14	H41	1.089534
C14	H42	1.090730
C14	C15	1.487222
C15	C16	1.431749
C15	C17	1.353141
C16	H43	1.078041
C16	C18	1.353360
C17	H44	1.077479
C18	C19	1.489486
C19	H45	1.094396
C19	H46	1.094730
C19	C20	1.503895
C20	C22	1.390011
C20	C21	1.390867
C21	C23	1.386223
C21	H47	1.083561
C22	C24	1.387541
C22	H48	1.083518
C23	C25	1.387400
C23	H49	1.082146
C24	C25	1.386537
C24	H50	1.082166
C25	H51	1.081991

Total SCF energy

	Value	Units
Total Energy	-1079.73385536	Eh
Nuclear Repulsion	2060.65809882	Eh
Electronic Energy	-3140.39195417	Eh
One Electron Energy	-5559.70098530	Eh
Two Electron Energy	2419.30903112	Eh
Potential Energy	-2154.63972626	Eh
Kinetic Energy	1074.90587090	Eh
Virial Ratio	2.00449154
Dispersion correction	-0.021828078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.48077	24.67717	0.19639
y	-16.31610	15.84893	-0.46717
z	3.06200	-2.61164	0.45035
μ [Debye]			1.72325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73385536	Eh
Final Single Point Energy	-1079.75568344
Nuclear Repulsion	2060.65809882	Eh
Dispersion correction	-0.021828078	Eh

Report data

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