Allethrin_RR_CONF9_gas

Title:	Allethrin_RR_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453495
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_CONF9_gas
O	-0.229225	-0.321663	0.152583
O	0.891086	0.311501	-1.685811
O	-4.367737	-2.416852	0.281572
C	2.828410	1.602144	0.408893
C	3.389709	0.294939	-0.059638
C	1.961623	0.356999	0.451799
C	3.245810	2.159076	1.749183
C	2.576469	2.678995	-0.618822
C	4.399314	-0.475563	0.686791
C	0.852837	0.129951	-0.496727
C	5.429574	-1.121264	0.137042
C	-1.399048	-0.656371	-0.595502
C	6.404639	-1.885681	0.979129
C	5.694061	-1.128701	-1.346532
C	-2.025087	-1.936156	-0.069310
C	-2.464381	0.392299	-0.417420
C	-3.655358	-0.139632	-0.072683
C	-3.499924	-1.607351	0.076756
C	-2.127525	1.818825	-0.660629
C	-4.895211	0.593042	0.114669
C	-6.079847	0.086712	0.466850
C	-7.305887	0.916039	0.639677
H	3.454205	0.214525	-1.139623
H	1.788654	-0.045847	1.443436
H	3.358362	1.392815	2.514804
H	4.199763	2.682406	1.664788
H	2.504918	2.874162	2.110723
H	2.341324	2.280588	-1.602149
H	1.752926	3.327691	-0.312710
H	3.466511	3.303550	-0.714893
H	4.281433	-0.523581	1.764844
H	-1.138878	-0.738569	-1.654419
H	7.422675	-1.514054	0.836818
H	6.170712	-1.823261	2.041263
H	6.417776	-2.942293	0.699484
H	4.818034	-1.434805	-1.919966
H	5.988619	-0.142127	-1.709113
H	6.499783	-1.816840	-1.600393
H	-1.622641	-2.185699	0.915175
H	-1.874656	-2.802584	-0.712939
H	-1.545708	1.929028	-1.576875
H	-1.510618	2.208857	0.152520
H	-3.007905	2.452675	-0.736902
H	-4.836689	1.665166	-0.049493
H	-6.183317	-0.976564	0.639367
H	-8.102070	0.581024	-0.028698
H	-7.698060	0.828196	1.655286
H	-7.119332	1.971361	0.440322

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	1.428337
O1	C10	1.340305
O2	C10	1.203472
O3	C18	1.204301
C4	C7	1.510223
C4	C6	1.517744
C4	C5	1.497786
C4	C8	1.509729
C5	H23	1.084893
C5	C6	1.518173
C5	C9	1.473137
C6	H24	1.084227
C6	C10	1.476705
C7	H26	1.091340
C7	H25	1.089036
C7	H27	1.091320
C8	H29	1.092124
C8	H28	1.086717
C8	H30	1.091546
C9	H31	1.085541
C9	C11	1.334387
C11	C14	1.506984
C11	C13	1.498064
C12	H32	1.093504
C12	C15	1.518767
C12	C16	1.505442
C13	H33	1.093049
C13	H35	1.093070
C13	H34	1.089379
C14	H37	1.091585
C14	H38	1.089573
C14	H36	1.090848
C15	C18	1.518088
C15	H40	1.089764
C15	H39	1.092449
C16	C19	1.485799
C16	C17	1.349155
C17	C18	1.483473
C17	C20	1.452290
C19	H41	1.090946
C19	H43	1.087498
C19	H42	1.092662
C20	H44	1.086197
C20	C21	1.335576
C21	H45	1.082139
C21	C22	1.490244
C22	H46	1.092185
C22	H48	1.090069
C22	H47	1.092235

Total SCF energy

	Value	Units
Total Energy	-965.41375537	Eh
Nuclear Repulsion	1755.54390534	Eh
Electronic Energy	-2720.95766071	Eh
One Electron Energy	-4797.25385306	Eh
Two Electron Energy	2076.29619235	Eh
Potential Energy	-1926.45674033	Eh
Kinetic Energy	961.04298496	Eh
Virial Ratio	2.00454794
Dispersion correction	-0.020954276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.48932	-17.52758	0.96174
y	10.30801	-9.36287	0.94514
z	2.94010	-2.61131	0.32879
μ [Debye]			3.52782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41375537	Eh
Final Single Point Energy	-965.43470964
Nuclear Repulsion	1755.54390534	Eh
Dispersion correction	-0.020954276	Eh

Report data

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