Allethrin_RS_CONF227_gas

Title:	Allethrin_RS_CONF227_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453657
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_CONF227_gas
O	0.095969	1.036051	0.678793
O	1.100494	2.119903	-0.994501
O	-2.463437	-1.925283	-1.391162
C	3.788465	1.456987	0.369300
C	3.235368	0.063389	0.384245
C	2.383562	1.245745	0.851108
C	4.096688	2.152064	-0.935667
C	4.788026	1.792339	1.453932
C	2.889275	-0.676896	-0.854919
C	1.168909	1.547606	0.057997
C	2.067557	-1.728286	-0.906955
C	-1.150239	1.106881	-0.016897
C	1.349162	-2.277751	0.289029
C	1.819136	-2.462908	-2.189347
C	-1.226248	0.158107	-1.209531
C	-2.192906	0.603084	0.950185
C	-2.777074	-0.522117	0.520388
C	-2.202771	-0.918595	-0.782911
C	-2.448739	1.347134	2.210602
C	-3.864713	-1.324478	1.157440
C	-5.210789	-0.879708	0.660754
C	-5.986065	-1.588723	-0.146855
H	3.580397	-0.564210	1.201272
H	2.220706	1.294295	1.923109
H	4.035665	3.233951	-0.813283
H	5.116796	1.910182	-1.240614
H	3.428116	1.885471	-1.747485
H	4.798719	2.864890	1.655591
H	4.562720	1.281560	2.391581
H	5.795707	1.499627	1.154342
H	3.366496	-0.353426	-1.774084
H	-1.344895	2.145084	-0.303449
H	0.300489	-2.472667	0.054683
H	1.379529	-1.613214	1.149601
H	1.779165	-3.238160	0.585838
H	2.355664	-2.020075	-3.027454
H	0.753869	-2.477219	-2.434787
H	2.129775	-3.507508	-2.106127
H	-0.261189	-0.267996	-1.485761
H	-1.608358	0.662723	-2.098741
H	-3.213282	0.875368	2.824739
H	-1.536607	1.428332	2.803951
H	-2.773603	2.367428	1.993799
H	-3.818880	-1.231431	2.245589
H	-3.714502	-2.379130	0.919762
H	-5.533959	0.105591	0.983995
H	-6.941391	-1.213260	-0.487268
H	-5.687929	-2.564911	-0.507514

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	1.428998
O1	C10	1.340998
O2	C10	1.199982
O3	C18	1.204714
C4	C6	1.500172
C4	C8	1.512617
C4	C7	1.510322
C4	C5	1.499418
C5	C6	1.530196
C5	C9	1.484362
C5	H23	1.086489
C6	H24	1.085387
C6	C10	1.481731
C7	H25	1.090496
C7	H26	1.091842
C7	H27	1.084946
C8	H28	1.091397
C8	H30	1.091263
C8	H29	1.091258
C9	H31	1.085006
C9	C11	1.335421
C11	C14	1.498637
C11	C13	1.499460
C12	C16	1.508713
C12	C15	1.525885
C12	H32	1.094472
C13	H35	1.093336
C13	H34	1.087711
C13	H33	1.092074
C14	H38	1.092983
C14	H36	1.089214
C14	H37	1.093270
C15	H39	1.090507
C15	H40	1.091485
C15	C18	1.514889
C16	C19	1.485837
C16	C17	1.338677
C17	C20	1.494181
C17	C18	1.478380
C19	H43	1.092493
C19	H42	1.091165
C19	H41	1.088234
C20	H44	1.093081
C20	C21	1.502144
C20	H45	1.091488
C21	C22	1.325137
C21	H46	1.086157
C22	H47	1.081435
C22	H48	1.082545

Total SCF energy

	Value	Units
Total Energy	-965.40042858	Eh
Nuclear Repulsion	1876.32080577	Eh
Electronic Energy	-2841.72123436	Eh
One Electron Energy	-5038.98312903	Eh
Two Electron Energy	2197.26189468	Eh
Potential Energy	-1926.44548347	Eh
Kinetic Energy	961.04505488	Eh
Virial Ratio	2.00453191
Dispersion correction	-0.026130323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.96362	-8.73388	0.22974
y	-2.70557	3.21999	0.51442
z	3.68239	-2.38023	1.30216
μ [Debye]			3.60634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40042858	Eh
Final Single Point Energy	-965.42655891
Nuclear Repulsion	1876.32080577	Eh
Dispersion correction	-0.026130323	Eh

Report data

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