Allethrin_CONF148_gas

Title:	Allethrin_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453249
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_CONF148_gas
O	0.282496	0.230961	-0.049756
O	-0.866038	0.014268	1.865543
O	4.367091	2.304674	-0.702252
C	-2.738104	-1.800626	0.144697
C	-3.315969	-0.425575	0.217925
C	-1.866496	-0.610302	-0.214285
C	-2.524019	-2.555927	1.434208
C	-3.101783	-2.710954	-1.005415
C	-4.309528	0.099070	-0.737649
C	-0.798093	-0.103209	0.669380
C	-5.051589	1.197939	-0.579851
C	1.415112	0.790048	0.616972
C	-6.037096	1.618215	-1.629265
C	-4.985167	2.107423	0.609222
C	2.018265	1.918042	-0.209424
C	2.516288	-0.235161	0.738123
C	3.680888	0.224872	0.261909
C	3.497771	1.585081	-0.284162
C	2.237906	-1.553242	1.364625
C	5.012346	-0.449572	0.198824
C	5.199170	-1.114729	-1.134990
C	6.031513	-0.691095	-2.074823
H	-3.402445	-0.050796	1.231719
H	-1.665185	-0.490898	-1.272572
H	-2.321422	-1.904678	2.280013
H	-3.418297	-3.137227	1.666240
H	-1.692006	-3.257408	1.342646
H	-2.358979	-3.503631	-1.108674
H	-4.069279	-3.184434	-0.829535
H	-3.154186	-2.194309	-1.963063
H	-4.443068	-0.463380	-1.656176
H	1.117804	1.130668	1.612214
H	-6.065196	0.925923	-2.469824
H	-7.046798	1.685655	-1.216541
H	-5.794522	2.609931	-2.019365
H	-4.232601	1.820542	1.340083
H	-4.759229	3.129116	0.293531
H	-5.950444	2.148097	1.120408
H	1.857244	2.908770	0.215397
H	1.604022	1.925681	-1.219922
H	3.145758	-2.130723	1.529357
H	1.577685	-2.149187	0.730430
H	1.726066	-1.430000	2.320367
H	5.797386	0.292791	0.354911
H	5.103394	-1.187883	0.999793
H	4.572688	-1.981450	-1.323802
H	6.114041	-1.197519	-3.026838
H	6.654252	0.182347	-1.929428

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	1.340335
O1	C12	1.428259
O2	C10	1.203837
O3	C18	1.203466
C4	C5	1.493337
C4	C6	1.518367
C4	C7	1.509686
C4	C8	1.511197
C5	H23	1.084304
C5	C9	1.474969
C5	C6	1.523779
C6	H24	1.083861
C6	C10	1.476310
C7	H25	1.086534
C7	H27	1.092110
C7	H26	1.091550
C8	H28	1.091218
C8	H30	1.089384
C8	H29	1.091405
C9	C11	1.335316
C9	H31	1.085299
C11	C14	1.498488
C11	C13	1.499709
C12	H32	1.093124
C12	C15	1.522857
C12	C16	1.509410
C13	H35	1.092941
C13	H34	1.092880
C13	H33	1.089310
C14	H37	1.092962
C14	H38	1.093035
C14	H36	1.087573
C15	C18	1.518350
C15	H40	1.092136
C15	H39	1.089928
C16	C19	1.485712
C16	C17	1.339665
C17	C18	1.477124
C17	C20	1.493866
C19	H42	1.092358
C19	H43	1.091151
C19	H41	1.088493
C20	C21	1.502131
C20	H45	1.093135
C20	H44	1.091675
C21	C22	1.324970
C21	H46	1.085972
C22	H47	1.081484
C22	H48	1.082518

Total SCF energy

	Value	Units
Total Energy	-965.40618410	Eh
Nuclear Repulsion	1776.59740409	Eh
Electronic Energy	-2742.00358819	Eh
One Electron Energy	-4839.24053998	Eh
Two Electron Energy	2097.23695179	Eh
Potential Energy	-1926.44563795	Eh
Kinetic Energy	961.03945385	Eh
Virial Ratio	2.00454376
Dispersion correction	-0.021927239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.88842	18.76631	-1.12211
y	-8.77122	7.84074	-0.93048
z	-2.42566	2.41351	-0.01215
μ [Debye]			3.70533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4061841	Eh
Final Single Point Energy	-965.42811133
Nuclear Repulsion	1776.59740409	Eh
Dispersion correction	-0.021927239	Eh

Report data

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