Allethrin_RS_CONF200_gas

Title:	Allethrin_RS_CONF200_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453649
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_RS_CONF200_gas
O	0.103748	0.913248	0.731487
O	1.037172	2.279328	-0.767429
O	-2.425338	-1.688560	-1.874306
C	3.776104	1.420891	0.378684
C	3.211926	0.034798	0.272004
C	2.389756	1.165594	0.890508
C	4.042420	2.241191	-0.861335
C	4.819696	1.637562	1.451806
C	2.809793	-0.567558	-1.024359
C	1.147085	1.550202	0.179232
C	1.981939	-1.607468	-1.155417
C	-1.155402	1.040190	0.067694
C	1.311404	-2.281714	0.003487
C	1.671812	-2.195665	-2.498823
C	-1.202601	0.324617	-1.278912
C	-2.156020	0.313802	0.930883
C	-2.705456	-0.730463	0.298276
C	-2.156415	-0.832643	-1.068428
C	-2.421559	0.778105	2.315801
C	-3.737777	-1.685393	0.809727
C	-5.117292	-1.108913	0.691781
C	-5.936317	-0.896231	1.712504
H	3.584387	-0.677407	1.002900
H	2.267081	1.104969	1.967476
H	4.014907	3.305459	-0.625470
H	5.041338	2.010981	-1.237088
H	3.331586	2.074942	-1.664143
H	4.842134	2.681793	1.768268
H	4.630587	1.027704	2.336771
H	5.813537	1.380072	1.081718
H	3.248046	-0.145939	-1.922948
H	-1.410067	2.101103	-0.022487
H	1.423962	-1.739001	0.939118
H	1.710594	-3.289847	0.143730
H	0.242087	-2.400093	-0.185034
H	0.596077	-2.189675	-2.693943
H	1.987267	-3.241076	-2.547858
H	2.167633	-1.659022	-3.306692
H	-0.226125	-0.032925	-1.607890
H	-1.577316	0.974140	-2.071597
H	-1.518133	0.712198	2.924626
H	-2.725148	1.827466	2.314995
H	-3.208561	0.204769	2.799794
H	-3.533102	-1.956598	1.847706
H	-3.676190	-2.605367	0.221947
H	-5.436719	-0.851024	-0.313069
H	-6.921194	-0.473121	1.570587
H	-5.657889	-1.143646	2.730197

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	C12	1.429054
O1	C10	1.341361
O2	C10	1.199947
O3	C18	1.205966
C4	C8	1.512488
C4	C6	1.499700
C4	C7	1.510451
C4	C5	1.500310
C5	C9	1.484958
C5	H23	1.086357
C5	C6	1.528794
C6	H24	1.085626
C6	C10	1.482588
C7	H25	1.090438
C7	H26	1.091799
C7	H27	1.085092
C8	H29	1.091262
C8	H28	1.091362
C8	H30	1.091323
C9	H31	1.085030
C9	C11	1.335639
C11	C14	1.498964
C11	C13	1.499094
C12	C15	1.525654
C12	H32	1.094771
C12	C16	1.507969
C13	H34	1.093322
C13	H33	1.087480
C13	H35	1.092242
C14	H37	1.093069
C14	H38	1.089255
C14	H36	1.093304
C15	H39	1.090673
C15	H40	1.091165
C15	C18	1.514370
C16	C19	1.484616
C16	C17	1.338866
C17	C20	1.496382
C17	C18	1.476403
C19	H41	1.091417
C19	H42	1.092394
C19	H43	1.087353
C20	C21	1.499767
C20	H44	1.092174
C20	H45	1.093449
C21	C22	1.325862
C21	H46	1.085479
C22	H47	1.081270
C22	H48	1.083714

Total SCF energy

	Value	Units
Total Energy	-965.40071981	Eh
Nuclear Repulsion	1882.02250030	Eh
Electronic Energy	-2847.42322011	Eh
One Electron Energy	-5050.24945468	Eh
Two Electron Energy	2202.82623457	Eh
Potential Energy	-1926.44512582	Eh
Kinetic Energy	961.04440601	Eh
Virial Ratio	2.00453290
Dispersion correction	-0.026614369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.80505	-8.51763	0.28742
y	-3.13370	3.38063	0.24693
z	5.05903	-3.66784	1.39119
μ [Debye]			3.66493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40071981	Eh
Final Single Point Energy	-965.42733418
Nuclear Repulsion	1882.0225003	Eh
Dispersion correction	-0.026614369	Eh

Report data

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