Allethrin_RS_CONF155_gas

Title:	Allethrin_RS_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453631
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_CONF155_gas
O	-0.257428	0.753693	0.192050
O	1.103981	0.449669	-1.549223
O	-4.204709	-1.233524	-1.216629
C	3.355866	1.057871	0.552204
C	3.220100	-0.433078	0.552338
C	1.976429	0.443431	0.693553
C	3.761495	1.791005	-0.702294
C	3.903719	1.695093	1.807916
C	3.484435	-1.268372	-0.633347
C	0.945353	0.538754	-0.359608
C	4.190167	-2.402702	-0.651000
C	-1.366706	0.875180	-0.697015
C	4.847494	-3.039800	0.536025
C	4.385713	-3.153157	-1.935063
C	-1.899554	-0.459127	-1.206869
C	-2.506944	1.484554	0.076560
C	-3.634225	0.773733	-0.049971
C	-3.379591	-0.429292	-0.869626
C	-2.302915	2.751068	0.826185
C	-4.984677	1.033727	0.533132
C	-5.119467	0.361497	1.869273
C	-5.877300	-0.699882	2.103756
H	3.482150	-0.898975	1.495913
H	1.560848	0.478937	1.693962
H	3.415684	2.825654	-0.665783
H	4.850096	1.809089	-0.774098
H	3.376612	1.348481	-1.615252
H	3.549774	2.722335	1.913375
H	3.610119	1.149902	2.706055
H	4.994502	1.720604	1.779370
H	3.070399	-0.926828	-1.572882
H	-1.089414	1.532571	-1.527810
H	4.704322	-2.496687	1.467764
H	5.924985	-3.127883	0.373329
H	4.473633	-4.056156	0.683938
H	3.895027	-2.663163	-2.774975
H	3.988134	-4.168720	-1.861258
H	5.447502	-3.252231	-2.176123
H	-1.433085	-1.297557	-0.684484
H	-1.736048	-0.614471	-2.272536
H	-1.636847	2.591989	1.676022
H	-1.829198	3.506136	0.195315
H	-3.237273	3.161558	1.204274
H	-5.747439	0.654830	-0.149510
H	-5.152367	2.108834	0.638523
H	-4.520086	0.779417	2.672852
H	-5.924142	-1.155826	3.083199
H	-6.470979	-1.157169	1.322387

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	1.426777
O1	C10	1.340600
O2	C10	1.203446
O3	C18	1.203337
C4	C5	1.497118
C4	C7	1.508571
C4	C6	1.516695
C4	C8	1.510962
C5	H23	1.084465
C5	C6	1.528047
C5	C9	1.474258
C6	H24	1.083876
C6	C10	1.476940
C7	H25	1.091520
C7	H26	1.091116
C7	H27	1.085106
C8	H29	1.090911
C8	H30	1.091455
C8	H28	1.091616
C9	C11	1.336067
C9	H31	1.082037
C11	C13	1.499000
C11	C14	1.500080
C12	H32	1.095114
C12	C16	1.506618
C12	C15	1.524550
C13	H33	1.087937
C13	H34	1.093259
C13	H35	1.092991
C14	H37	1.093108
C14	H38	1.093308
C14	H36	1.089183
C15	H40	1.089271
C15	C18	1.518266
C15	H39	1.092449
C16	C17	1.338671
C16	C19	1.485807
C17	C20	1.493763
C17	C18	1.477817
C19	H43	1.088337
C19	H41	1.091410
C19	H42	1.092031
C20	H45	1.093198
C20	H44	1.091498
C20	C21	1.501777
C21	C22	1.325073
C21	H46	1.086119
C22	H47	1.081382
C22	H48	1.082637

Total SCF energy

	Value	Units
Total Energy	-965.40424064	Eh
Nuclear Repulsion	1780.87650609	Eh
Electronic Energy	-2746.28074674	Eh
One Electron Energy	-4847.97779949	Eh
Two Electron Energy	2101.69705276	Eh
Potential Energy	-1926.44893107	Eh
Kinetic Energy	961.04469042	Eh
Virial Ratio	2.00453626
Dispersion correction	-0.021728377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.85761	-18.83081	1.02680
y	-0.36252	1.39294	1.03042
z	6.76802	-5.71020	1.05782
μ [Debye]			4.57175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40424064	Eh
Final Single Point Energy	-965.42596902
Nuclear Repulsion	1780.87650609	Eh
Dispersion correction	-0.021728377	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License