Allethrin_CONF7_gas

Title:	Allethrin_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453297
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_CONF7_gas
O	0.474768	0.861075	-0.075335
O	-0.649640	0.590107	1.846683
O	4.771564	2.170019	-0.926993
C	-2.477145	-1.123109	-0.060896
C	-3.139000	0.176175	0.284210
C	-1.731707	0.189976	-0.248385
C	-2.095880	-2.069486	1.050390
C	-2.885641	-1.827592	-1.331312
C	-4.238928	0.749528	-0.534041
C	-0.614579	0.563204	0.644278
C	-5.527392	0.434946	-0.397392
C	1.678225	1.221954	0.604620
C	-6.585516	1.080996	-1.238518
C	-6.024833	-0.564938	0.601523
C	2.449264	2.247642	-0.216259
C	2.603067	0.031857	0.710832
C	3.809165	0.287400	0.186617
C	3.828361	1.640995	-0.397163
C	2.148329	-1.226315	1.355743
C	4.998560	-0.615866	0.107447
C	4.940745	-1.481138	-1.116612
C	4.925466	-2.806452	-1.102386
H	-3.200185	0.376354	1.350912
H	-1.599839	0.492047	-1.282081
H	-2.918749	-2.761480	1.240626
H	-1.226618	-2.670164	0.773306
H	-1.868871	-1.560470	1.983773
H	-2.090523	-2.491068	-1.675771
H	-3.777053	-2.434616	-1.161028
H	-3.117129	-1.133001	-2.137590
H	-3.963675	1.488990	-1.280370
H	1.434147	1.595115	1.602639
H	-6.166500	1.787250	-1.953896
H	-7.155655	0.334212	-1.796257
H	-7.304778	1.620643	-0.617622
H	-5.221820	-1.052561	1.150832
H	-6.687593	-0.089260	1.328743
H	-6.614727	-1.342053	0.109750
H	2.518606	3.223049	0.266276
H	1.987134	2.403774	-1.192713
H	2.965854	-1.929792	1.498103
H	1.396954	-1.723078	0.737454
H	1.680289	-1.027035	2.320295
H	5.900496	0.001405	0.072430
H	5.071825	-1.238824	1.001363
H	4.907448	-0.954582	-2.065155
H	4.882660	-3.383180	-2.016007
H	4.960627	-3.367751	-0.176292

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	1.428594
O1	C10	1.339122
O2	C10	1.203217
O3	C18	1.204250
C4	C8	1.509014
C4	C7	1.508625
C4	C6	1.521520
C4	C5	1.498429
C5	H23	1.087046
C5	C6	1.504766
C5	C9	1.485971
C6	H24	1.084972
C6	C10	1.477877
C7	H27	1.087122
C7	H26	1.092340
C7	H25	1.091860
C8	H28	1.091359
C8	H29	1.091829
C8	H30	1.089095
C9	C11	1.333332
C9	H31	1.086083
C11	C13	1.498166
C11	C14	1.498348
C12	C16	1.510942
C12	H32	1.093099
C12	C15	1.523279
C13	H35	1.092734
C13	H33	1.089098
C13	H34	1.092620
C14	H37	1.092872
C14	H36	1.088277
C14	H38	1.092576
C15	C18	1.517450
C15	H40	1.091514
C15	H39	1.090444
C16	C17	1.339692
C16	C19	1.485158
C17	C18	1.474241
C17	C20	1.495599
C19	H41	1.087885
C19	H43	1.090474
C19	H42	1.092529
C20	H44	1.093498
C20	H45	1.092030
C20	C21	1.500120
C21	C22	1.325478
C21	H46	1.085405
C22	H48	1.083486
C22	H47	1.081273

Total SCF energy

	Value	Units
Total Energy	-965.40609104	Eh
Nuclear Repulsion	1785.65216259	Eh
Electronic Energy	-2751.05825363	Eh
One Electron Energy	-4857.25852283	Eh
Two Electron Energy	2106.20026920	Eh
Potential Energy	-1926.45781269	Eh
Kinetic Energy	961.05172165	Eh
Virial Ratio	2.00453084
Dispersion correction	-0.023372517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.64725	22.31553	-1.33171
y	-15.19588	14.29268	-0.90321
z	-1.65754	1.72442	0.06687
μ [Debye]			4.09357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40609104	Eh
Final Single Point Energy	-965.42946356
Nuclear Repulsion	1785.65216259	Eh
Dispersion correction	-0.023372517	Eh

Report data

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