Allethrin_RS_CONF248_gas

Title:	Allethrin_RS_CONF248_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453664
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_CONF248_gas
O	0.257021	0.771527	0.567225
O	0.560503	2.488556	1.956605
O	-3.921380	1.891818	-1.167151
C	3.067173	1.177984	-0.430537
C	3.221279	0.259614	0.742139
C	2.461528	1.565022	0.906270
C	2.211354	0.791777	-1.613998
C	4.278620	1.991756	-0.827937
C	2.566592	-1.068122	0.871151
C	1.015437	1.668163	1.204647
C	2.864738	-2.144125	0.141534
C	-1.147346	0.811411	0.806613
C	3.871325	-2.143246	-0.967240
C	2.203359	-3.465192	0.396537
C	-1.872110	1.977093	0.141733
C	-1.746521	-0.424537	0.187719
C	-2.798576	-0.135657	-0.588455
C	-3.008991	1.324149	-0.622891
C	-1.189037	-1.764561	0.499830
C	-3.714945	-1.082328	-1.297640
C	-4.758777	-1.626499	-0.368197
C	-4.946338	-2.913996	-0.112456
H	4.198326	0.299357	1.220128
H	2.997308	2.339343	1.442708
H	2.853281	0.420614	-2.414942
H	1.487534	0.015118	-1.389561
H	1.673827	1.656659	-2.006368
H	3.984036	2.905766	-1.346502
H	4.880288	2.280904	0.034665
H	4.921114	1.421464	-1.502253
H	1.842597	-1.180252	1.671952
H	-1.325355	0.805696	1.887805
H	4.638645	-2.900479	-0.788836
H	4.372097	-1.184961	-1.085829
H	3.401444	-2.397906	-1.920550
H	1.486764	-3.415475	1.215583
H	2.941174	-4.231609	0.645139
H	1.675996	-3.820767	-0.492572
H	-1.222350	2.494316	-0.568258
H	-2.234450	2.724437	0.845735
H	-0.198557	-1.880328	0.055437
H	-1.063662	-1.889934	1.577801
H	-1.828104	-2.568393	0.141368
H	-3.150775	-1.901251	-1.748348
H	-4.203673	-0.543934	-2.114257
H	-5.387841	-0.887470	0.118047
H	-5.713945	-3.249737	0.570955
H	-4.343070	-3.683695	-0.579311

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	1.425182
O1	C10	1.336210
O2	C10	1.202269
O3	C18	1.204542
C4	C5	1.497438
C4	C8	1.512533
C4	C6	1.517780
C4	C7	1.510683
C5	H23	1.088427
C5	C6	1.519293
C5	C9	1.485982
C6	H24	1.083697
C6	C10	1.480151
C7	H25	1.091487
C7	H27	1.091288
C7	H26	1.085121
C8	H29	1.090731
C8	H28	1.091377
C8	H30	1.092123
C9	C11	1.333797
C9	H31	1.085368
C11	C14	1.499222
C11	C13	1.497531
C12	C16	1.506522
C12	H32	1.095763
C12	C15	1.525176
C13	H34	1.087725
C13	H33	1.092708
C13	H35	1.092904
C14	H36	1.089411
C14	H38	1.093188
C14	H37	1.092506
C15	H39	1.092609
C15	C18	1.517723
C15	H40	1.088776
C16	C17	1.338924
C16	C19	1.484542
C17	C18	1.475295
C17	C20	1.496283
C19	H41	1.091759
C19	H43	1.087680
C19	H42	1.092455
C20	H45	1.093429
C20	H44	1.091815
C20	C21	1.499857
C21	C22	1.325983
C21	H46	1.085504
C22	H48	1.083662
C22	H47	1.081200

Total SCF energy

	Value	Units
Total Energy	-965.39887202	Eh
Nuclear Repulsion	1866.26775919	Eh
Electronic Energy	-2831.66663120	Eh
One Electron Energy	-5018.24459077	Eh
Two Electron Energy	2186.57795957	Eh
Potential Energy	-1926.45087866	Eh
Kinetic Energy	961.05200664	Eh
Virial Ratio	2.00452303
Dispersion correction	-0.026455857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.75639	-14.29249	1.46390
y	-17.27627	15.73180	-1.54447
z	-6.42474	6.27267	-0.15207
μ [Debye]			5.42273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39887202	Eh
Final Single Point Energy	-965.42532787
Nuclear Repulsion	1866.26775919	Eh
Dispersion correction	-0.026455857	Eh

Report data

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