Bioresmethrin_CONF448_gas

Title:	Bioresmethrin_CONF448_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454397
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_CONF448_gas
O	-1.831869	2.267449	0.139291
O	-1.454107	0.805995	-1.513779
O	2.176868	2.152177	1.739069
C	-4.034534	-0.604224	-0.386020
C	-2.806046	-1.252340	0.151766
C	-2.964697	0.255910	0.258009
C	-4.247907	-0.570825	-1.879670
C	-5.320779	-0.713587	0.398304
C	-2.788835	-2.081041	1.383112
C	-2.021036	1.106397	-0.494186
C	-1.736415	-2.204339	2.193986
C	-1.787448	-3.070770	3.415742
C	-0.436425	-1.492477	1.968787
C	-0.727705	3.076160	-0.279648
C	0.541366	2.551101	0.293549
C	1.386879	1.521826	-0.232075
C	1.079592	2.887302	1.489102
C	2.358844	1.320742	0.687961
C	3.512496	0.382133	0.758814
C	3.651390	-0.407958	-0.513212
C	4.511840	0.013961	-1.519474
C	2.890019	-1.553151	-0.720286
C	4.614595	-0.694741	-2.707140
C	2.987314	-2.263298	-1.906956
C	3.851542	-1.835503	-2.904034
H	-2.091710	-1.546908	-0.613215
H	-3.212858	0.634575	1.242468
H	-4.840420	0.299361	-2.168780
H	-3.314796	-0.539577	-2.436496
H	-4.796586	-1.461403	-2.192899
H	-5.989930	0.112192	0.151572
H	-5.842061	-1.642866	0.159024
H	-5.157226	-0.693634	1.475823
H	-3.692525	-2.634761	1.621142
H	-1.573063	-2.490642	4.316779
H	-1.034364	-3.861310	3.369224
H	-2.760824	-3.542476	3.544418
H	-0.385747	-0.967062	1.017246
H	0.397837	-2.198262	2.007067
H	-0.254082	-0.757956	2.757691
H	-0.946335	4.070990	0.107153
H	-0.680118	3.137209	-1.367515
H	1.271683	1.002915	-1.168764
H	0.792780	3.606342	2.239860
H	3.383299	-0.296101	1.608679
H	4.432664	0.939962	0.955884
H	5.105442	0.908564	-1.374074
H	2.208751	-1.887508	0.053508
H	5.291114	-0.354247	-3.480008
H	2.387041	-3.151514	-2.053371
H	3.929610	-2.389472	-3.830109

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	1.431329
O1	C10	1.336083
O2	C10	1.204666
O3	C17	1.344212
O3	C18	1.352489
C4	C7	1.509183
C4	C6	1.516296
C4	C5	1.489447
C4	C8	1.510480
C5	H26	1.087310
C5	C9	1.484336
C5	C6	1.520288
C6	H27	1.083573
C6	C10	1.476354
C7	H29	1.087073
C7	H28	1.091733
C7	H30	1.091920
C8	H33	1.090044
C8	H32	1.092039
C8	H31	1.091124
C9	H34	1.086241
C9	C11	1.334281
C11	C12	1.498664
C11	C13	1.499145
C12	H37	1.089277
C12	H35	1.092876
C12	H36	1.092819
C13	H40	1.093224
C13	H38	1.088145
C13	H39	1.093431
C14	H42	1.090617
C14	H41	1.089542
C14	C15	1.488215
C15	C16	1.431985
C15	C17	1.353538
C16	C18	1.353372
C16	H43	1.076998
C17	H44	1.078386
C18	C19	1.488932
C19	H46	1.093946
C19	H45	1.094972
C19	C20	1.503857
C20	C22	1.390695
C20	C21	1.389587
C21	H47	1.083429
C21	C23	1.386855
C22	C24	1.386348
C22	H48	1.083826
C23	H49	1.082099
C23	C25	1.386490
C24	C25	1.387106
C24	H50	1.081986
C25	H51	1.081939

Total SCF energy

	Value	Units
Total Energy	-1079.73086691	Eh
Nuclear Repulsion	2177.25555793	Eh
Electronic Energy	-3256.98642484	Eh
One Electron Energy	-5792.92418088	Eh
Two Electron Energy	2535.93775604	Eh
Potential Energy	-2154.64954465	Eh
Kinetic Energy	1074.91867774	Eh
Virial Ratio	2.00447679
Dispersion correction	-0.025638870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.94947	15.88489	-0.06458
y	-14.66765	14.64581	-0.02184
z	5.19808	-4.68902	0.50906
μ [Debye]			1.30548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73086691	Eh
Final Single Point Energy	-1079.75650578
Nuclear Repulsion	2177.25555793	Eh
Dispersion correction	-0.025638870	Eh

Report data

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