Allethrin_CONF5_gas

Title:	Allethrin_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453284
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_CONF5_gas
O	0.314302	0.591759	-0.311649
O	-0.645532	-0.273014	1.520943
O	4.505627	2.354810	-0.938512
C	-2.657283	-1.407656	-0.608676
C	-3.256294	-0.239413	0.113618
C	-1.885031	-0.102949	-0.516085
C	-2.233008	-2.611834	0.197103
C	-3.173854	-1.775270	-1.979470
C	-4.384067	0.543993	-0.425081
C	-0.705634	0.045339	0.361804
C	-5.487657	0.910665	0.230820
C	1.538344	0.852428	0.378380
C	-6.550608	1.721055	-0.449871
C	-5.785761	0.572971	1.660083
C	2.204804	2.092274	-0.203416
C	2.530673	-0.264571	0.156377
C	3.685010	0.186038	-0.353547
C	3.610272	1.644181	-0.558899
C	2.195742	-1.662769	0.528611
C	4.930117	-0.589676	-0.650541
C	5.737925	-0.823456	0.591051
C	6.091546	-2.016465	1.048925
H	-3.219852	-0.329854	1.193472
H	-1.827300	0.460153	-1.441230
H	-3.068065	-3.310154	0.275317
H	-1.411824	-3.139195	-0.293779
H	-1.914726	-2.360262	1.205469
H	-4.081681	-2.374787	-1.894139
H	-3.411591	-0.907953	-2.593396
H	-2.433438	-2.366294	-2.520967
H	-4.295555	0.856026	-1.461629
H	1.336010	0.961102	1.447252
H	-7.508540	1.194994	-0.447991
H	-6.715629	2.668251	0.069924
H	-6.295841	1.948476	-1.484322
H	-5.920527	1.482412	2.250328
H	-6.722448	0.015572	1.733402
H	-5.013659	-0.021641	2.141971
H	2.229848	2.935015	0.487855
H	1.692919	2.430631	-1.106313
H	1.809794	-1.708459	1.547457
H	3.059196	-2.320170	0.458104
H	1.411254	-2.061200	-0.119201
H	4.687034	-1.543473	-1.123650
H	5.527520	-0.021525	-1.368647
H	6.038960	0.067796	1.132494
H	6.677167	-2.126955	1.951072
H	5.816026	-2.930125	0.535490

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	1.338799
O1	C12	1.429114
O2	C10	1.203563
O3	C18	1.204475
C4	C6	1.518949
C4	C8	1.510318
C4	C7	1.509746
C4	C5	1.498437
C5	H23	1.084247
C5	C6	1.515094
C5	C9	1.475057
C6	C10	1.477720
C6	H24	1.084578
C7	H26	1.092437
C7	H25	1.091370
C7	H27	1.086919
C8	H29	1.088881
C8	H28	1.091262
C8	H30	1.091212
C9	C11	1.335127
C9	H31	1.086108
C11	C14	1.498565
C11	C13	1.499979
C12	C16	1.510526
C12	C15	1.523113
C12	H32	1.093269
C13	H35	1.089365
C13	H33	1.092876
C13	H34	1.092977
C14	H38	1.087162
C14	H36	1.092536
C14	H37	1.092452
C15	H39	1.090273
C15	H40	1.091666
C15	C18	1.517398
C16	C17	1.339987
C16	C19	1.485158
C17	C18	1.474427
C17	C20	1.496739
C19	H42	1.087520
C19	H43	1.092625
C19	H41	1.090454
C20	H44	1.092085
C20	C21	1.499586
C20	H45	1.093326
C21	C22	1.325883
C21	H46	1.085409
C22	H48	1.083652
C22	H47	1.081217

Total SCF energy

	Value	Units
Total Energy	-965.40699105	Eh
Nuclear Repulsion	1770.95907590	Eh
Electronic Energy	-2736.36606695	Eh
One Electron Energy	-4827.86156262	Eh
Two Electron Energy	2091.49549566	Eh
Potential Energy	-1926.44897426	Eh
Kinetic Energy	961.04198321	Eh
Virial Ratio	2.00454195
Dispersion correction	-0.022171087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.02614	20.73900	-1.28714
y	-11.28830	10.45264	-0.83566
z	0.61071	-0.69140	-0.08070
μ [Debye]			3.90607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40699105	Eh
Final Single Point Energy	-965.42916214
Nuclear Repulsion	1770.9590759	Eh
Dispersion correction	-0.022171087	Eh

Report data

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