Bioresmethrin_CONF605_gas

Title:	Bioresmethrin_CONF605_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454414
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_CONF605_gas
O	-0.997020	1.086590	1.544051
O	-2.239028	2.734890	0.681132
O	1.318428	2.448386	-1.878673
C	-3.086849	-0.593695	-0.086458
C	-3.141764	-0.821607	1.396783
C	-3.198958	0.584288	0.866713
C	-1.795215	-0.861240	-0.821355
C	-4.312593	-0.879466	-0.918675
C	-4.336235	-1.387058	2.077580
C	-2.116460	1.584067	1.012608
C	-4.691420	-2.672185	2.061134
C	-5.901087	-3.158009	2.800513
C	-3.923559	-3.727320	1.324824
C	0.150206	1.943025	1.553766
C	0.824887	1.962403	0.226774
C	1.900890	1.124208	-0.207734
C	0.519017	2.742632	-0.837594
C	2.161130	1.467165	-1.491205
C	3.147454	0.981978	-2.496048
C	4.212777	0.133334	-1.857611
C	5.255585	0.729512	-1.154683
C	4.164888	-1.252880	-1.932980
C	6.231124	-0.042549	-0.545313
C	5.139290	-2.030707	-1.322765
C	6.175683	-1.427156	-0.628269
H	-2.190243	-1.098728	1.842022
H	-4.174302	1.060213	0.864332
H	-1.681471	-0.186029	-1.671637
H	-0.914154	-0.751173	-0.193507
H	-1.796896	-1.881565	-1.211177
H	-5.237006	-0.653659	-0.389361
H	-4.296588	-0.289041	-1.836530
H	-4.348695	-1.933433	-1.202137
H	-4.946404	-0.691125	2.646591
H	-5.630632	-3.907537	3.548425
H	-6.609830	-3.638206	2.121043
H	-6.421318	-2.348344	3.310793
H	-3.547393	-4.485230	2.016834
H	-3.074093	-3.325912	0.775638
H	-4.567628	-4.251010	0.613994
H	0.808775	1.518894	2.310497
H	-0.130337	2.947170	1.872786
H	2.418100	0.375635	0.370793
H	-0.220917	3.510950	-0.988075
H	3.603818	1.839848	-2.999265
H	2.636144	0.412567	-3.278927
H	5.300560	1.809694	-1.081329
H	3.356774	-1.730126	-2.474341
H	7.038200	0.436448	-0.006508
H	5.088762	-3.109296	-1.393742
H	6.938633	-2.031094	-0.155065

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	1.431678
O1	C10	1.335313
O2	C10	1.203866
O3	C17	1.345171
O3	C18	1.350212
C4	C7	1.509958
C4	C8	1.508873
C4	C6	1.519456
C4	C5	1.501654
C5	H26	1.086474
C5	C6	1.503591
C5	C9	1.486600
C6	C10	1.480758
C6	H27	1.085268
C7	H28	1.091708
C7	H30	1.092258
C7	H29	1.087463
C8	H31	1.088899
C8	H32	1.091474
C8	H33	1.092017
C9	C11	1.333409
C9	H34	1.086463
C11	C12	1.498666
C11	C13	1.498357
C12	H35	1.092845
C12	H37	1.089304
C12	H36	1.092971
C13	H38	1.093072
C13	H40	1.092866
C13	H39	1.088267
C14	H41	1.089147
C14	H42	1.090314
C14	C15	1.488784
C15	C17	1.354693
C15	C16	1.431485
C16	C18	1.353751
C16	H43	1.078221
C17	H44	1.077246
C18	C19	1.489279
C19	H45	1.094274
C19	C20	1.504231
C19	H46	1.094791
C20	C21	1.391756
C20	C22	1.389087
C21	H47	1.083604
C21	C23	1.385311
C22	H48	1.083459
C22	C24	1.388105
C23	C25	1.388197
C23	H49	1.082183
C24	C25	1.385896
C24	H50	1.082102
C25	H51	1.082015

Total SCF energy

	Value	Units
Total Energy	-1079.72974545	Eh
Nuclear Repulsion	2093.87240984	Eh
Electronic Energy	-3173.60215530	Eh
One Electron Energy	-5625.90074989	Eh
Two Electron Energy	2452.29859460	Eh
Potential Energy	-2154.64139796	Eh
Kinetic Energy	1074.91165251	Eh
Virial Ratio	2.00448232
Dispersion correction	-0.024517432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.29970	20.69955	0.39986
y	-21.67743	20.57475	-1.10268
z	3.40758	-3.33660	0.07098
μ [Debye]			2.98684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72974545	Eh
Final Single Point Energy	-1079.75426289
Nuclear Repulsion	2093.87240984	Eh
Dispersion correction	-0.024517432	Eh

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