Allethrin_RR_CONF150_gas

Title:	Allethrin_RR_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453475
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_CONF150_gas
O	0.009355	-0.781986	-0.644773
O	0.714744	-2.872051	-0.991336
O	-4.097962	-1.365310	1.289258
C	2.583729	-0.657620	1.096190
C	2.653041	0.199095	-0.133548
C	2.287863	-1.255325	-0.270018
C	3.872671	-1.105928	1.740846
C	1.477070	-0.420790	2.095095
C	3.938721	0.689400	-0.694718
C	0.947082	-1.737069	-0.672927
C	4.609593	1.746776	-0.236488
C	-1.327985	-1.167916	-0.960329
C	5.885911	2.201507	-0.875858
C	4.152066	2.561355	0.935097
C	-2.033779	-1.912904	0.162456
C	-2.116251	0.099051	-1.148101
C	-3.206815	0.154553	-0.357312
C	-3.251966	-1.067665	0.485901
C	-1.644633	1.093536	-2.146713
C	-4.188318	1.224898	-0.328903
C	-5.250276	1.314970	0.476142
C	-6.212315	2.451792	0.441980
H	1.817928	0.884970	-0.244801
H	3.065483	-1.916130	-0.638686
H	4.247885	-0.336516	2.418726
H	3.714459	-2.015194	2.323053
H	4.656111	-1.304654	1.011262
H	0.580001	0.002718	1.649554
H	1.200342	-1.348209	2.600616
H	1.819116	0.275948	2.862907
H	4.338189	0.153821	-1.550954
H	-1.320849	-1.751034	-1.887157
H	6.711386	2.184187	-0.159969
H	6.164719	1.578526	-1.724776
H	5.802852	3.232186	-1.229509
H	3.238718	2.178558	1.386415
H	4.921756	2.590177	1.710299
H	3.971767	3.598484	0.641057
H	-1.409443	-2.003850	1.053514
H	-2.330272	-2.923652	-0.116932
H	-1.460685	0.613157	-3.110030
H	-0.695833	1.532539	-1.832974
H	-2.351054	1.904321	-2.306102
H	-4.027059	2.030720	-1.039369
H	-5.447456	0.534775	1.199395
H	-7.223614	2.100190	0.226359
H	-6.260275	2.952216	1.411548
H	-5.945561	3.195477	-0.308987

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	1.338771
O1	C12	1.427234
O2	C10	1.201478
O3	C18	1.204028
C4	C8	1.509501
C4	C7	1.509282
C4	C5	1.500340
C4	C6	1.520300
C5	C6	1.505761
C5	H23	1.086377
C5	C9	1.486030
C6	C10	1.480576
C6	H24	1.085022
C7	H26	1.091220
C7	H25	1.091926
C7	H27	1.088836
C8	H30	1.091776
C8	H29	1.091896
C8	H28	1.087473
C9	C11	1.333450
C9	H31	1.086075
C11	C14	1.498493
C11	C13	1.498186
C12	H32	1.095029
C12	C16	1.503937
C12	C15	1.521117
C13	H35	1.092825
C13	H34	1.089266
C13	H33	1.092797
C14	H37	1.092791
C14	H38	1.092979
C14	H36	1.088313
C15	H40	1.089760
C15	H39	1.091811
C15	C18	1.517572
C16	C17	1.348242
C16	C19	1.486153
C17	C18	1.485552
C17	C20	1.452513
C19	H42	1.091502
C19	H41	1.092053
C19	H43	1.087110
C20	C21	1.335652
C20	H44	1.086331
C21	H45	1.081979
C21	C22	1.489648
C22	H48	1.090035
C22	H47	1.092148
C22	H46	1.092173

Total SCF energy

	Value	Units
Total Energy	-965.41139884	Eh
Nuclear Repulsion	1799.14025789	Eh
Electronic Energy	-2764.55165673	Eh
One Electron Energy	-4884.29909129	Eh
Two Electron Energy	2119.74743456	Eh
Potential Energy	-1926.46703760	Eh
Kinetic Energy	961.05563876	Eh
Virial Ratio	2.00453227
Dispersion correction	-0.023007113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.46132	-15.52645	0.93487
y	17.50585	-15.98049	1.52536
z	4.54498	-4.93928	-0.39430
μ [Debye]			4.65653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41139884	Eh
Final Single Point Energy	-965.43440595
Nuclear Repulsion	1799.14025789	Eh
Dispersion correction	-0.023007113	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License