Phenothrin_RS_CONF311_gas

Title:	Phenothrin_RS_CONF311_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417101
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF311_gas
O	-1.992546	1.727888	-1.277628
O	-3.142244	-0.190128	-1.347833
O	3.265117	0.860810	-0.919771
C	-4.717300	0.869306	1.100632
C	-3.455064	0.344475	1.695005
C	-3.396892	1.310733	0.508520
C	-5.452269	1.937571	1.877160
C	-5.646943	-0.055057	0.352234
C	-3.056341	-1.079423	1.571195
C	-2.869767	0.837945	-0.788294
C	-1.801332	-1.519554	1.487412
C	-1.493559	-2.981024	1.378834
C	-0.608165	-0.614963	1.465829
C	-1.294908	1.369571	-2.470373
C	-0.119863	0.480328	-2.172148
C	1.042398	1.038322	-1.651457
C	-0.186188	-0.892581	-2.375983
C	2.134943	0.237290	-1.358253
C	0.910589	-1.688175	-2.077585
C	2.075900	-1.135129	-1.572044
C	4.033580	0.285489	0.049302
C	3.482381	-0.347016	1.157419
C	5.410140	0.403012	-0.080389
C	4.322877	-0.866786	2.129514
C	6.237803	-0.112465	0.904788
C	5.700362	-0.755003	2.010116
H	-3.149189	0.817545	2.625311
H	-3.088756	2.320100	0.756435
H	-4.769346	2.592359	2.420339
H	-6.124904	1.485000	2.608281
H	-6.052895	2.561665	1.213403
H	-5.132168	-0.840193	-0.192123
H	-6.245071	0.506574	-0.367033
H	-6.337604	-0.522530	1.057340
H	-3.859704	-1.809635	1.565844
H	-0.958800	-3.191232	0.449234
H	-2.394887	-3.592493	1.394204
H	-0.846396	-3.312335	2.194954
H	0.052753	-0.830220	2.310662
H	-0.867658	0.440856	1.506807
H	-0.023811	-0.778232	0.556737
H	-0.958172	2.317131	-2.890920
H	-1.968402	0.899321	-3.188298
H	1.110937	2.105831	-1.478807
H	-1.094975	-1.337850	-2.756309
H	0.861807	-2.756082	-2.245166
H	2.929611	-1.763810	-1.354341
H	2.408391	-0.428630	1.266591
H	5.822103	0.901566	-0.948036
H	3.892333	-1.358251	2.992207
H	7.310520	-0.016349	0.801077
H	6.348673	-1.161526	2.774304

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	1.342000
O1	C14	1.427491
O2	C10	1.201774
O3	C18	1.363208
O3	C21	1.364050
C4	C7	1.511412
C4	C6	1.512922
C4	C5	1.490626
C4	C8	1.509564
C5	H27	1.087577
C5	C9	1.483844
C5	C6	1.531269
C6	H28	1.084081
C6	C10	1.477537
C7	H29	1.090951
C7	H31	1.091246
C7	H30	1.091694
C8	H34	1.092116
C8	H33	1.091115
C8	H32	1.085245
C9	H35	1.085647
C9	C11	1.332585
C11	C12	1.497467
C11	C13	1.497464
C12	H37	1.089276
C12	H36	1.092845
C12	H38	1.092995
C13	H40	1.088012
C13	H41	1.092966
C13	H39	1.094025
C14	H43	1.090938
C14	H42	1.090010
C14	C15	1.503470
C15	C16	1.390441
C15	C17	1.389542
C16	C18	1.386101
C16	H44	1.083550
C17	C19	1.387419
C17	H45	1.081113
C18	C20	1.390225
C19	C20	1.385417
C19	H46	1.082076
C20	H47	1.082339
C21	C23	1.387641
C21	C22	1.389894
C22	H48	1.082605
C22	C24	1.386205
C23	C25	1.386116
C23	H49	1.082165
C24	C26	1.387161
C24	H50	1.082195
C25	H51	1.081996
C25	C26	1.386884
C26	H52	1.081458

Total SCF energy

	Value	Units
Total Energy	-1117.84416122	Eh
Nuclear Repulsion	2306.12254924	Eh
Electronic Energy	-3423.96671046	Eh
One Electron Energy	-6101.06809438	Eh
Two Electron Energy	2677.10138392	Eh
Potential Energy	-2230.70251545	Eh
Kinetic Energy	1112.85835423	Eh
Virial Ratio	2.00448018
Dispersion correction	-0.028483438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.06991	19.30406	0.23415
y	-6.04330	6.08487	0.04157
z	12.61727	-12.23051	0.38676
μ [Debye]			1.15404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84416122	Eh
Final Single Point Energy	-1117.87264466
Nuclear Repulsion	2306.12254924	Eh
Dispersion correction	-0.028483438	Eh

Report data

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