Allethrin_RS_CONF98_gas

Title:	Allethrin_RS_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453688
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_CONF98_gas
O	-0.091505	0.329674	0.273303
O	1.189443	-1.159738	-0.807949
O	-4.513018	-0.123667	1.570509
C	3.337339	1.067001	-0.896999
C	3.527346	0.402129	0.421197
C	2.133998	0.886002	0.006517
C	3.479731	0.288383	-2.181806
C	3.824277	2.492849	-1.020779
C	3.851169	-1.038282	0.557215
C	1.069594	-0.104235	-0.245496
C	3.635236	-1.762779	1.654957
C	-1.235885	-0.520270	0.205302
C	2.967953	-1.219726	2.881495
C	4.031068	-3.205456	1.727353
C	-2.094083	-0.346845	1.451841
C	-2.137434	-0.131265	-0.942548
C	-3.403423	0.047997	-0.541901
C	-3.500196	-0.133971	0.919904
C	-1.595027	-0.028035	-2.321923
C	-4.608139	0.417594	-1.344150
C	-4.822652	1.903900	-1.311630
C	-5.798343	2.507991	-0.648994
H	3.963098	1.031607	1.192804
H	1.786533	1.782620	0.506644
H	3.151202	-0.743328	-2.107184
H	2.901334	0.760940	-2.977616
H	4.526083	0.290893	-2.493717
H	3.716393	3.045017	-0.086244
H	4.880356	2.513738	-1.295622
H	3.269272	3.031652	-1.790614
H	4.316978	-1.521530	-0.294657
H	-0.910252	-1.556519	0.079822
H	2.679488	-0.174705	2.785287
H	3.618029	-1.310665	3.755517
H	2.064183	-1.791711	3.108409
H	3.157820	-3.841035	1.893959
H	4.713827	-3.387504	2.561114
H	4.519156	-3.542116	0.813788
H	-1.789885	0.539326	2.013132
H	-2.053917	-1.194686	2.135681
H	-1.040323	-0.927710	-2.591619
H	-2.379173	0.132505	-3.059513
H	-0.893877	0.805792	-2.399534
H	-5.481768	-0.090233	-0.930935
H	-4.497419	0.078253	-2.377159
H	-4.093319	2.499766	-1.852371
H	-5.895494	3.585068	-0.642927
H	-6.529189	1.947650	-0.079951

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	1.427107
O1	C10	1.343719
O2	C10	1.202000
O3	C18	1.203828
C4	C8	1.511778
C4	C5	1.488556
C4	C6	1.515629
C4	C7	1.509056
C5	H23	1.086968
C5	C6	1.532159
C5	C9	1.482615
C6	H24	1.083874
C6	C10	1.475478
C7	H27	1.091855
C7	H26	1.091406
C7	H25	1.085324
C8	H28	1.090818
C8	H29	1.091457
C8	H30	1.091323
C9	H31	1.084524
C9	C11	1.332877
C11	C14	1.497745
C11	C13	1.498188
C12	H32	1.093432
C12	C15	1.523299
C12	C16	1.510521
C13	H33	1.088364
C13	H35	1.093370
C13	H34	1.093061
C14	H36	1.092831
C14	H37	1.092913
C14	H38	1.089115
C15	H40	1.089993
C15	C18	1.518363
C15	H39	1.092192
C16	C17	1.339918
C16	C19	1.485778
C17	C20	1.493836
C17	C18	1.476263
C19	H41	1.090801
C19	H43	1.092201
C19	H42	1.088438
C20	C21	1.502058
C20	H45	1.092940
C20	H44	1.091725
C21	C22	1.325136
C21	H46	1.085994
C22	H47	1.081467
C22	H48	1.082556

Total SCF energy

	Value	Units
Total Energy	-965.40189674	Eh
Nuclear Repulsion	1816.82944725	Eh
Electronic Energy	-2782.23134399	Eh
One Electron Energy	-4919.91679099	Eh
Two Electron Energy	2137.68544700	Eh
Potential Energy	-1926.44739947	Eh
Kinetic Energy	961.04550273	Eh
Virial Ratio	2.00453297
Dispersion correction	-0.023227872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.94369	-15.72603	1.21766
y	1.42257	-1.04897	0.37360
z	-3.28269	2.78043	-0.50226
μ [Debye]			3.48006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40189674	Eh
Final Single Point Energy	-965.42512461
Nuclear Repulsion	1816.82944725	Eh
Dispersion correction	-0.023227872	Eh

Report data

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