Bioresmethrin_CONF119_gas

Title:	Bioresmethrin_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454313
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_CONF119_gas
O	-1.608777	1.856941	0.885626
O	-2.448461	1.383563	-1.134074
O	1.834722	0.532950	-1.589087
C	-4.837739	0.213045	0.539441
C	-3.921892	-0.885767	0.121489
C	-3.350360	0.333191	0.819194
C	-5.493771	1.065215	-0.519233
C	-5.701486	0.011152	1.762508
C	-3.913032	-2.210472	0.793578
C	-2.456057	1.231146	0.059813
C	-2.825538	-2.929911	1.075777
C	-2.931028	-4.271226	1.737150
C	-1.429571	-2.483353	0.764396
C	-0.543210	2.592434	0.281342
C	0.511711	1.676202	-0.226016
C	1.336590	0.798538	0.547509
C	0.860054	1.456756	-1.513936
C	2.117155	0.129814	-0.332286
C	3.186720	-0.889250	-0.164868
C	4.561367	-0.342518	-0.467052
C	5.318879	0.248668	0.538051
C	5.079251	-0.389838	-1.756202
C	6.570521	0.777650	0.264217
C	6.329834	0.140962	-2.034985
C	7.079324	0.726077	-1.025269
H	-3.709569	-0.906243	-0.945067
H	-3.067862	0.196945	1.856634
H	-4.884673	1.171040	-1.413104
H	-6.444368	0.615592	-0.812803
H	-5.708011	2.065853	-0.137790
H	-6.635799	-0.488745	1.497371
H	-5.209315	-0.591758	2.525748
H	-5.958545	0.971681	2.212405
H	-4.883746	-2.630601	1.043148
H	-2.387605	-4.284374	2.685678
H	-2.487747	-5.052268	1.114531
H	-3.964608	-4.549886	1.938987
H	-0.835600	-2.399713	1.678464
H	-1.384900	-1.526533	0.250304
H	-0.924492	-3.220592	0.135247
H	-0.159049	3.225305	1.081221
H	-0.913902	3.241022	-0.514169
H	1.341054	0.685745	1.619807
H	0.494250	1.859768	-2.444042
H	2.980407	-1.752917	-0.803423
H	3.145873	-1.250146	0.864195
H	4.925094	0.295751	1.546652
H	4.499486	-0.844541	-2.550345
H	7.149625	1.229866	1.058906
H	6.719576	0.097327	-3.043643
H	8.056170	1.138014	-1.241555

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	1.338458
O1	C14	1.428825
O2	C10	1.203601
O3	C17	1.345007
O3	C18	1.349754
C4	C6	1.518220
C4	C8	1.510865
C4	C7	1.509093
C4	C5	1.490251
C5	H26	1.087677
C5	C9	1.485471
C5	C6	1.516344
C6	H27	1.083813
C6	C10	1.477417
C7	H28	1.086832
C7	H30	1.092096
C7	H29	1.091778
C8	H31	1.092307
C8	H33	1.091376
C8	H32	1.090077
C9	C11	1.334118
C9	H34	1.086775
C11	C12	1.499223
C11	C13	1.498364
C12	H35	1.093246
C12	H36	1.092785
C12	H37	1.089347
C13	H40	1.092911
C13	H39	1.087102
C13	H38	1.093306
C14	H41	1.089914
C14	H42	1.091291
C14	C15	1.486523
C15	C17	1.352123
C15	C16	1.431454
C16	H43	1.078223
C16	C18	1.352964
C17	H44	1.077649
C18	C19	1.486772
C19	H46	1.091277
C19	H45	1.093727
C19	C20	1.509929
C20	C22	1.390090
C20	C21	1.390524
C21	H47	1.083771
C21	C23	1.386151
C22	C24	1.386877
C22	H48	1.083303
C23	H49	1.082308
C23	C25	1.387197
C24	H50	1.082217
C24	C25	1.386947
C25	H51	1.081989

Total SCF energy

	Value	Units
Total Energy	-1079.73120311	Eh
Nuclear Repulsion	2095.51943196	Eh
Electronic Energy	-3175.25063507	Eh
One Electron Energy	-5629.42224657	Eh
Two Electron Energy	2454.17161150	Eh
Potential Energy	-2154.64428788	Eh
Kinetic Energy	1074.91308477	Eh
Virial Ratio	2.00448233
Dispersion correction	-0.023681906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.79939	19.99128	0.19190
y	-12.69456	12.42957	-0.26499
z	8.96333	-8.25410	0.70923
μ [Debye]			1.98529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73120311	Eh
Final Single Point Energy	-1079.75488501
Nuclear Repulsion	2095.51943196	Eh
Dispersion correction	-0.023681906	Eh

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