Allethrin_RS_CONF198_gas

Title:	Allethrin_RS_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453648
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_CONF198_gas
O	-0.012850	0.929646	0.809200
O	1.068779	2.464709	-0.397543
O	-2.726807	-0.964090	-2.073009
C	3.692190	1.087513	0.466597
C	2.973314	-0.162214	0.053655
C	2.287029	0.874781	0.946001
C	4.053668	2.148507	-0.545646
C	4.754510	0.920194	1.530096
C	2.482554	-0.391575	-1.328176
C	1.095488	1.545308	0.373130
C	1.559006	-1.297689	-1.660681
C	-1.255124	1.339275	0.232601
C	0.882252	-2.188899	-0.662761
C	1.138468	-1.502001	-3.084740
C	-1.411810	0.894086	-1.217812
C	-2.319446	0.582434	0.988167
C	-2.971728	-0.285393	0.204672
C	-2.421401	-0.232902	-1.163732
C	-2.505948	0.812931	2.442486
C	-4.029798	-1.269410	0.591415
C	-3.419741	-2.490100	1.214291
C	-3.681156	-2.926082	2.438613
H	3.267136	-1.063043	0.584663
H	2.159005	0.576990	1.981966
H	4.153272	3.118521	-0.057204
H	5.018340	1.904081	-0.994389
H	3.328338	2.267650	-1.343645
H	4.900896	1.849238	2.083827
H	4.494141	0.143114	2.250467
H	5.710145	0.645806	1.080261
H	2.921222	0.208727	-2.118437
H	-1.371057	2.420985	0.350581
H	1.050119	-1.883978	0.367710
H	1.228188	-3.220050	-0.773442
H	-0.196336	-2.208264	-0.832579
H	1.640277	-0.813034	-3.763105
H	0.059286	-1.370806	-3.199084
H	1.361080	-2.519859	-3.415004
H	-0.477127	0.572504	-1.676976
H	-1.803447	1.699905	-1.841778
H	-3.362070	0.272885	2.840772
H	-1.621946	0.487996	2.994040
H	-2.637882	1.876171	2.653549
H	-4.583492	-1.557341	-0.306284
H	-4.748116	-0.817775	1.279319
H	-2.708809	-3.028525	0.595231
H	-3.205377	-3.810631	2.838889
H	-4.384532	-2.418401	3.088309

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	1.429513
O1	C10	1.340750
O2	C10	1.199979
O3	C18	1.206107
C4	C8	1.512465
C4	C6	1.499854
C4	C7	1.510301
C4	C5	1.499707
C5	C9	1.484220
C5	H23	1.086183
C5	C6	1.530564
C6	H24	1.085492
C6	C10	1.482416
C7	H25	1.090607
C7	H26	1.091653
C7	H27	1.084943
C8	H28	1.091407
C8	H30	1.091274
C8	H29	1.091137
C9	C11	1.335868
C9	H31	1.085037
C11	C13	1.499365
C11	C14	1.498846
C12	H32	1.094283
C12	C15	1.525268
C12	C16	1.508797
C13	H33	1.087670
C13	H34	1.093249
C13	H35	1.092046
C14	H38	1.093007
C14	H36	1.089342
C14	H37	1.093124
C15	C18	1.514035
C15	H40	1.091814
C15	H39	1.089899
C16	C19	1.484236
C16	C17	1.338828
C17	C18	1.475854
C17	C20	1.495785
C19	H42	1.091446
C19	H43	1.091986
C19	H41	1.087762
C20	H44	1.093318
C20	H45	1.092322
C20	C21	1.500076
C21	H46	1.085616
C21	C22	1.325663
C22	H47	1.081209
C22	H48	1.083782

Total SCF energy

	Value	Units
Total Energy	-965.40038521	Eh
Nuclear Repulsion	1900.21685054	Eh
Electronic Energy	-2865.61723575	Eh
One Electron Energy	-5086.68552788	Eh
Two Electron Energy	2221.06829213	Eh
Potential Energy	-1926.44941958	Eh
Kinetic Energy	961.04903437	Eh
Virial Ratio	2.00452771
Dispersion correction	-0.027118056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.99076	-9.78042	0.21033
y	-6.35141	6.40488	0.05347
z	4.35750	-3.00710	1.35039
μ [Debye]			3.47647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40038521	Eh
Final Single Point Energy	-965.42750327
Nuclear Repulsion	1900.21685054	Eh
Dispersion correction	-0.027118056	Eh

Report data

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