Allethrin_RR_CONF80_gas

Title:	Allethrin_RR_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453494
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_RR_CONF80_gas
O	-0.313279	-0.504720	0.107249
O	0.764383	0.216291	-1.725135
O	-4.311452	-2.639385	0.617363
C	2.697827	1.418515	0.441763
C	3.300601	0.182975	-0.156242
C	1.890267	0.133816	0.384442
C	3.142328	1.856716	1.816223
C	2.367713	2.575618	-0.469273
C	4.360346	-0.594829	0.522075
C	0.756061	-0.032676	-0.548404
C	5.599582	-0.798885	0.071066
C	-1.511891	-0.782799	-0.616788
C	6.576839	-1.629754	0.847007
C	6.133310	-0.239372	-1.212024
C	-2.080438	-2.130223	-0.191759
C	-2.579959	0.225744	-0.265885
C	-3.712496	-0.369552	0.149914
C	-3.500617	-1.831445	0.246983
C	-2.313073	1.677960	-0.422973
C	-4.997632	0.204175	0.521630
C	-5.584874	1.246697	-0.065912
C	-6.917766	1.789257	0.322790
H	3.346713	0.195393	-1.240265
H	1.756268	-0.362239	1.339774
H	3.339415	1.019951	2.484959
H	4.060918	2.442233	1.748468
H	2.380934	2.482663	2.284828
H	2.106569	2.263710	-1.477429
H	1.535190	3.160703	-0.071603
H	3.229941	3.241265	-0.538567
H	4.091414	-1.044481	1.473701
H	-1.303205	-0.744427	-1.689115
H	6.146048	-2.017301	1.769465
H	6.923896	-2.481441	0.256473
H	7.465957	-1.050432	1.108663
H	5.414980	0.375675	-1.750107
H	7.014208	0.379147	-1.020226
H	6.457684	-1.040226	-1.881707
H	-1.517840	-2.552684	0.642701
H	-2.076672	-2.872356	-0.991068
H	-1.326546	1.941790	-0.040049
H	-3.053283	2.281155	0.099176
H	-2.324944	1.963922	-1.477820
H	-5.527833	-0.318455	1.312309
H	-5.096254	1.732294	-0.905462
H	-6.848620	2.841818	0.607515
H	-7.620484	1.737487	-0.511734
H	-7.348439	1.241284	1.160290

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	1.340222
O1	C12	1.427665
O2	C10	1.202809
O3	C18	1.203080
C4	C5	1.499168
C4	C8	1.509255
C4	C7	1.509550
C4	C6	1.518516
C5	H23	1.085074
C5	C9	1.479241
C5	C6	1.511224
C6	H24	1.084751
C6	C10	1.477953
C7	H26	1.091434
C7	H25	1.089140
C7	H27	1.091385
C8	H29	1.092502
C8	H30	1.091478
C8	H28	1.087134
C9	H31	1.086326
C9	C11	1.334449
C11	C14	1.498079
C11	C13	1.499153
C12	H32	1.093118
C12	C15	1.522973
C12	C16	1.510318
C13	H33	1.089359
C13	H35	1.092982
C13	H34	1.092955
C14	H38	1.093188
C14	H37	1.093313
C14	H36	1.088032
C15	H40	1.090720
C15	C18	1.516137
C15	H39	1.091473
C16	C19	1.484869
C16	C17	1.345328
C17	C18	1.480353
C17	C20	1.455648
C19	H43	1.092986
C19	H42	1.088299
C19	H41	1.090629
C20	H44	1.086015
C20	C21	1.333008
C21	C22	1.490658
C21	H45	1.086001
C22	H46	1.092581
C22	H48	1.089569
C22	H47	1.092210

Total SCF energy

	Value	Units
Total Energy	-965.41280228	Eh
Nuclear Repulsion	1756.70931608	Eh
Electronic Energy	-2722.12211836	Eh
One Electron Energy	-4799.49052649	Eh
Two Electron Energy	2077.36840813	Eh
Potential Energy	-1926.45918609	Eh
Kinetic Energy	961.04638381	Eh
Virial Ratio	2.00454340
Dispersion correction	-0.021343934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.59908	-18.64454	0.95454
y	13.61892	-12.44679	1.17213
z	2.25183	-2.14022	0.11161
μ [Debye]			3.85273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41280228	Eh
Final Single Point Energy	-965.43414622
Nuclear Repulsion	1756.70931608	Eh
Dispersion correction	-0.021343934	Eh

Report data

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