Allethrin_CONF56_gas

Title:	Allethrin_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453288
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_CONF56_gas
O	0.466403	0.745245	-0.104621
O	-0.720092	0.449603	1.776601
O	4.760869	2.182202	-0.782328
C	-2.332915	-1.429306	-0.184654
C	-3.110079	-0.185676	0.133566
C	-1.683709	-0.065835	-0.350847
C	-1.932980	-2.334978	0.954429
C	-2.623957	-2.185262	-1.458729
C	-4.208883	0.306508	-0.719148
C	-0.632426	0.399066	0.577698
C	-5.425069	0.684624	-0.319470
C	1.625871	1.169635	0.615226
C	-6.437298	1.178373	-1.310078
C	-5.905670	0.661050	1.099506
C	2.400278	2.189610	-0.209051
C	2.580114	0.013317	0.799876
C	3.797538	0.284628	0.311120
C	3.807529	1.626917	-0.301616
C	2.139998	-1.239375	1.466086
C	5.005459	-0.587076	0.312690
C	5.018317	-1.641089	-0.758233
C	4.052054	-1.898933	-1.628194
H	-3.217855	0.001760	1.196238
H	-1.540074	0.246084	-1.379707
H	-1.770117	-1.800478	1.887010
H	-2.718312	-3.072804	1.127959
H	-1.018899	-2.883744	0.715774
H	-3.491759	-2.833923	-1.327219
H	-2.829314	-1.531470	-2.304881
H	-1.775440	-2.815081	-1.731061
H	-3.993348	0.371455	-1.781727
H	1.325575	1.569314	1.587278
H	-6.055561	1.165552	-2.329747
H	-7.344481	0.570254	-1.283756
H	-6.743392	2.201945	-1.080981
H	-5.154993	0.328176	1.812250
H	-6.240756	1.653646	1.409782
H	-6.769108	-0.001247	1.199657
H	2.409636	3.186418	0.232332
H	1.982781	2.285670	-1.213082
H	1.416400	-1.772074	0.844297
H	1.642824	-1.027608	2.413314
H	2.971892	-1.917716	1.644464
H	5.893852	0.039781	0.193735
H	5.119409	-1.076240	1.285935
H	5.927791	-2.232460	-0.798028
H	4.163674	-2.682428	-2.364882
H	3.123318	-1.342980	-1.647499

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	1.429214
O1	C10	1.338964
O2	C10	1.203166
O3	C18	1.203446
C4	C5	1.500621
C4	C6	1.519257
C4	C8	1.509782
C4	C7	1.509205
C5	H23	1.084444
C5	C6	1.511142
C5	C9	1.475377
C6	H24	1.084655
C6	C10	1.477675
C7	H25	1.087162
C7	H27	1.092540
C7	H26	1.091442
C8	H29	1.088847
C8	H28	1.091392
C8	H30	1.091246
C9	C11	1.334849
C9	H31	1.086162
C11	C14	1.498341
C11	C13	1.499900
C12	C16	1.510545
C12	H32	1.093072
C12	C15	1.522986
C13	H35	1.092648
C13	H33	1.088858
C13	H34	1.092466
C14	H37	1.092612
C14	H36	1.087348
C14	H38	1.092791
C15	C18	1.518403
C15	H40	1.091609
C15	H39	1.090198
C16	C17	1.339632
C16	C19	1.485522
C17	C18	1.475563
C17	C20	1.489612
C19	H43	1.088124
C19	H42	1.090536
C19	H41	1.092696
C20	H45	1.095204
C20	C21	1.502659
C20	H44	1.093774
C21	H46	1.085563
C21	C22	1.325511
C22	H47	1.081218
C22	H48	1.082593

Total SCF energy

	Value	Units
Total Energy	-965.40659645	Eh
Nuclear Repulsion	1796.80341273	Eh
Electronic Energy	-2762.21000918	Eh
One Electron Energy	-4879.54551922	Eh
Two Electron Energy	2117.33551004	Eh
Potential Energy	-1926.45305826	Eh
Kinetic Energy	961.04646180	Eh
Virial Ratio	2.00453686
Dispersion correction	-0.023114941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.15758	22.00730	-1.15028
y	-12.80662	11.87601	-0.93061
z	-1.64577	1.78736	0.14159
μ [Debye]			3.77800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40659645	Eh
Final Single Point Energy	-965.42971139
Nuclear Repulsion	1796.80341273	Eh
Dispersion correction	-0.023114941	Eh

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