Bioresmethrin_CONF50_gas

Title:	Bioresmethrin_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454402
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_CONF50_gas
O	-1.776314	2.299719	0.240752
O	-0.855589	1.309632	2.025375
O	1.975727	3.106552	-1.765935
C	-1.543088	-1.223546	0.288076
C	-2.461493	-1.131083	1.470053
C	-2.297398	0.067660	0.578280
C	-0.053874	-1.315125	0.519687
C	-1.999902	-1.983586	-0.933085
C	-3.774215	-1.826654	1.524017
C	-1.567118	1.260986	1.055316
C	-3.940647	-3.125976	1.773954
C	-5.305144	-3.741965	1.846472
C	-2.800012	-4.067255	2.013775
C	-0.942562	3.451237	0.410237
C	0.384888	3.223897	-0.223095
C	1.496966	2.496747	0.306788
C	0.744771	3.567724	-1.482474
C	2.426801	2.448649	-0.674104
C	3.724373	1.727739	-0.788585
C	3.515078	0.272510	-1.140924
C	3.745510	-0.725133	-0.201960
C	3.045404	-0.090691	-2.400192
C	3.516503	-2.058811	-0.510480
C	2.812993	-1.420931	-2.710601
C	3.048842	-2.410917	-1.766188
H	-1.949787	-1.035466	2.424853
H	-3.105893	0.281100	-0.113260
H	0.261164	-0.835181	1.442756
H	0.243211	-2.364751	0.573405
H	0.507394	-0.864382	-0.301549
H	-1.794225	-3.050000	-0.818696
H	-3.067980	-1.877000	-1.118062
H	-1.464775	-1.635728	-1.818337
H	-4.658643	-1.214600	1.369967
H	-5.482636	-4.187220	2.828807
H	-5.412803	-4.548231	1.116529
H	-6.094281	-3.013978	1.662298
H	-1.828164	-3.586357	1.920400
H	-2.832429	-4.902571	1.309567
H	-2.863098	-4.504455	3.013724
H	-0.845914	3.706765	1.466166
H	-1.475841	4.260126	-0.088139
H	1.568728	2.045932	1.282133
H	0.241408	4.121393	-2.258960
H	4.257732	1.802638	0.160529
H	4.353637	2.214096	-1.537922
H	4.106322	-0.458311	0.784320
H	2.854806	0.674503	-3.143222
H	3.702515	-2.822031	0.233793
H	2.448417	-1.686926	-3.694369
H	2.869779	-3.449821	-2.009799

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	1.431734
O1	C10	1.336504
O2	C10	1.204016
O3	C17	1.344724
O3	C18	1.352183
C4	C6	1.523291
C4	C5	1.499696
C4	C8	1.509163
C4	C7	1.509897
C5	C9	1.486597
C5	C6	1.503054
C5	H26	1.087487
C6	C10	1.478140
C6	H27	1.085103
C7	H28	1.087038
C7	H29	1.092181
C7	H30	1.092071
C8	H31	1.092074
C8	H32	1.089205
C8	H33	1.091347
C9	H34	1.086533
C9	C11	1.333569
C11	C12	1.498851
C11	C13	1.498188
C12	H35	1.093040
C12	H37	1.089322
C12	H36	1.092919
C13	H40	1.093170
C13	H38	1.088334
C13	H39	1.093029
C14	H41	1.090698
C14	H42	1.089526
C14	C15	1.488260
C15	C16	1.430469
C15	C17	1.354167
C16	H43	1.076885
C16	C18	1.352426
C17	H44	1.078357
C18	C19	1.488795
C19	H45	1.091283
C19	H46	1.092713
C19	C20	1.511833
C20	C22	1.392216
C20	C21	1.389260
C21	H47	1.083572
C21	C23	1.387921
C22	H48	1.083487
C22	C24	1.385607
C23	C25	1.385456
C23	H49	1.082149
C24	H50	1.082344
C24	C25	1.388385
C25	H51	1.082003

Total SCF energy

	Value	Units
Total Energy	-1079.73034497	Eh
Nuclear Repulsion	2180.01720535	Eh
Electronic Energy	-3259.74755032	Eh
One Electron Energy	-5798.54893665	Eh
Two Electron Energy	2538.80138633	Eh
Potential Energy	-2154.63678452	Eh
Kinetic Energy	1074.90643956	Eh
Virial Ratio	2.00448774
Dispersion correction	-0.026841998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.17268	14.07986	-0.09282
y	-25.23659	24.87486	-0.36173
z	4.39192	-4.87683	-0.48491
μ [Debye]			1.55569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73034497	Eh
Final Single Point Energy	-1079.75718697
Nuclear Repulsion	2180.01720535	Eh
Dispersion correction	-0.026841998	Eh

Report data

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