Allethrin_CONF244_gas

Title:	Allethrin_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453266
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF244_gas
O	0.078636	0.374939	1.030393
O	-0.464414	-0.712255	2.914239
O	4.074107	2.288919	-0.214614
C	-2.928975	1.105371	0.994183
C	-2.579866	0.083969	-0.047067
C	-2.188556	-0.155032	1.399790
C	-2.226573	2.442217	0.955926
C	-4.350839	1.219694	1.492601
C	-3.579263	-0.796406	-0.678449
C	-0.788576	-0.199520	1.876556
C	-3.596574	-1.213792	-1.946641
C	1.457171	0.454066	1.393289
C	-4.685834	-2.120488	-2.437992
C	-2.578690	-0.851187	-2.985295
C	2.034609	1.814086	1.020244
C	2.265896	-0.543133	0.600403
C	3.302446	0.035459	-0.020984
C	3.268998	1.492972	0.196434
C	1.886323	-1.978069	0.598512
C	4.356635	-0.603218	-0.868032
C	3.932326	-0.671263	-2.305162
C	3.786482	-1.794134	-2.994226
H	-1.754488	0.377995	-0.683905
H	-2.797632	-0.869688	1.942188
H	-2.094713	2.844712	1.962266
H	-1.250133	2.399484	0.480352
H	-2.831481	3.156191	0.394257
H	-4.948512	1.826384	0.810175
H	-4.847127	0.256280	1.597153
H	-4.370344	1.701405	2.471473
H	-4.378100	-1.148361	-0.032563
H	1.560952	0.246641	2.461278
H	-5.407572	-2.357899	-1.657643
H	-5.229547	-1.666290	-3.270197
H	-4.275575	-3.061731	-2.812319
H	-3.056440	-0.363157	-3.838075
H	-1.797857	-0.186387	-2.624599
H	-2.091933	-1.748124	-3.375909
H	2.293398	2.428368	1.883178
H	1.334653	2.391131	0.412504
H	0.954977	-2.122592	0.046333
H	1.710175	-2.338354	1.613219
H	2.643336	-2.602826	0.129364
H	5.271285	-0.009171	-0.788574
H	4.592362	-1.604244	-0.501389
H	3.733212	0.282054	-2.784155
H	3.472255	-1.788946	-4.028782
H	3.975600	-2.764438	-2.550638

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	1.340914
O1	C12	1.427695
O2	C10	1.201983
O3	C18	1.204447
C4	C6	1.517021
C4	C7	1.510625
C4	C8	1.511022
C4	C5	1.499780
C5	C6	1.517775
C5	H23	1.083173
C5	C9	1.473940
C6	C10	1.479604
C6	H24	1.084390
C7	H25	1.091838
C7	H26	1.086937
C7	H27	1.091396
C8	H30	1.091154
C8	H29	1.088761
C8	H28	1.091325
C9	C11	1.335223
C9	H31	1.085901
C11	C13	1.500004
C11	C14	1.498790
C12	C16	1.509010
C12	H32	1.092884
C12	C15	1.523894
C13	H33	1.089135
C13	H34	1.092925
C13	H35	1.092873
C14	H37	1.087088
C14	H38	1.092707
C14	H36	1.092544
C15	H40	1.091910
C15	H39	1.090399
C15	C18	1.518385
C16	C17	1.339898
C16	C19	1.484291
C17	C18	1.474020
C17	C20	1.495564
C19	H42	1.091084
C19	H43	1.087883
C19	H41	1.092334
C20	H45	1.091809
C20	C21	1.500004
C20	H44	1.093522
C21	C22	1.325488
C21	H46	1.085308
C22	H47	1.081236
C22	H48	1.083525

Total SCF energy

	Value	Units
Total Energy	-965.40388548	Eh
Nuclear Repulsion	1817.83780985	Eh
Electronic Energy	-2783.24169532	Eh
One Electron Energy	-4921.39418142	Eh
Two Electron Energy	2138.15248609	Eh
Potential Energy	-1926.44633130	Eh
Kinetic Energy	961.04244583	Eh
Virial Ratio	2.00453824
Dispersion correction	-0.022902916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.37808	17.26333	-1.11476
y	-6.04139	5.47425	-0.56714
z	-12.04067	11.60225	-0.43843
μ [Debye]			3.36877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40388548	Eh
Final Single Point Energy	-965.42678839
Nuclear Repulsion	1817.83780985	Eh
Dispersion correction	-0.022902916	Eh

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