Bioallethrin_CONF236_gas

Title:	Bioallethrin_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453888
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF236_gas
O	-0.198102	0.414718	0.909128
O	0.137598	-0.495554	2.928926
O	-3.688762	2.415626	-1.143241
C	2.193849	-1.387622	0.121629
C	2.547393	0.071551	0.142204
C	1.900276	-0.552380	1.354956
C	3.298707	-2.406482	0.267334
C	1.086076	-1.854547	-0.791292
C	3.946532	0.547689	0.228987
C	0.537270	-0.221108	1.828762
C	4.613558	1.192534	-0.729897
C	-1.546503	0.776943	1.216850
C	4.043302	1.515875	-2.077312
C	6.024905	1.652010	-0.518616
C	-1.905034	2.055847	0.469928
C	-2.500768	-0.268180	0.687239
C	-3.362187	0.244698	-0.201376
C	-3.083436	1.677398	-0.408866
C	-2.421309	-1.676060	1.153353
C	-4.434039	-0.461692	-0.968002
C	-3.881392	-1.048911	-2.233417
C	-3.860601	-2.343155	-2.519371
H	1.884550	0.694220	-0.448214
H	2.556102	-0.759017	2.194138
H	4.080381	-2.084446	0.953760
H	2.901522	-3.353401	0.636786
H	3.771582	-2.595084	-0.698103
H	1.504571	-2.132289	-1.760528
H	0.594905	-2.742703	-0.386450
H	0.323674	-1.100047	-0.970385
H	4.464490	0.356929	1.164611
H	-1.655058	0.881811	2.299065
H	3.029685	1.147494	-2.219762
H	4.661749	1.082147	-2.866941
H	4.036538	2.595193	-2.248726
H	6.398741	1.391475	0.470777
H	6.105311	2.736106	-0.632504
H	6.697100	1.211619	-1.259390
H	-1.076515	2.412422	-0.144193
H	-2.180962	2.873062	1.137715
H	-1.538184	-2.168724	0.740304
H	-2.331272	-1.727588	2.238512
H	-3.287807	-2.256404	0.842616
H	-5.219861	0.257689	-1.213578
H	-4.892328	-1.245339	-0.361287
H	-3.466377	-0.337398	-2.940309
H	-3.439073	-2.712090	-3.444302
H	-4.262423	-3.085609	-1.840304

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	1.338198
O1	C12	1.429715
O2	C10	1.202256
O3	C18	1.204453
C4	C5	1.501533
C4	C8	1.509505
C4	C6	1.518193
C4	C7	1.509972
C5	C6	1.509575
C5	H23	1.084284
C5	C9	1.480483
C6	C10	1.480547
C6	H24	1.084912
C7	H26	1.091287
C7	H25	1.088991
C7	H27	1.091444
C8	H28	1.091649
C8	H29	1.092688
C8	H30	1.087475
C9	H31	1.086307
C9	C11	1.334244
C11	C14	1.499219
C11	C13	1.498422
C12	C15	1.523822
C12	H32	1.092690
C12	C16	1.511090
C13	H34	1.092754
C13	H35	1.092866
C13	H33	1.087849
C14	H37	1.093023
C14	H36	1.089280
C14	H38	1.092949
C15	H40	1.090833
C15	H39	1.091208
C15	C18	1.517937
C16	C17	1.339673
C16	C19	1.485161
C17	C18	1.474240
C17	C20	1.495182
C19	H42	1.090106
C19	H43	1.088198
C19	H41	1.092354
C20	H45	1.091895
C20	C21	1.500507
C20	H44	1.093313
C21	H46	1.085442
C21	C22	1.325620
C22	H47	1.081340
C22	H48	1.083435

Total SCF energy

	Value	Units
Total Energy	-965.40335765	Eh
Nuclear Repulsion	1826.23231856	Eh
Electronic Energy	-2791.63567622	Eh
One Electron Energy	-4938.23999593	Eh
Two Electron Energy	2146.60431971	Eh
Potential Energy	-1926.45112861	Eh
Kinetic Energy	961.04777096	Eh
Virial Ratio	2.00453212
Dispersion correction	-0.023992416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.53325	-17.59530	0.93795
y	-9.70415	8.96343	-0.74073
z	-9.77029	9.56303	-0.20726
μ [Debye]			3.08322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40335765	Eh
Final Single Point Energy	-965.42735007
Nuclear Repulsion	1826.23231856	Eh
Dispersion correction	-0.023992416	Eh

Report data

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