Phenothrin_RS_CONF217_gas

Title:	Phenothrin_RS_CONF217_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417137
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_CONF217_gas
O	-1.519538	2.227628	0.146313
O	-0.547853	0.417249	1.024349
O	3.672304	0.832873	-1.512759
C	-2.811396	-1.148636	-0.423065
C	-3.396630	-0.836068	0.919649
C	-2.755566	0.276424	0.090629
C	-3.782834	-1.380075	-1.557093
C	-1.569652	-1.997983	-0.538880
C	-2.819412	-1.322874	2.185521
C	-1.491045	0.933087	0.481802
C	-3.503069	-1.820095	3.220030
C	-2.782353	-2.281059	4.452934
C	-4.992865	-1.973166	3.286431
C	-0.328939	2.990159	0.361239
C	0.655838	2.766922	-0.751108
C	1.728145	1.902297	-0.579508
C	0.469616	3.399053	-1.976631
C	2.592381	1.654310	-1.638539
C	1.348518	3.162854	-3.020165
C	2.407746	2.282587	-2.860665
C	3.556634	-0.375996	-0.890996
C	4.699093	-0.867239	-0.273060
C	2.387212	-1.127113	-0.902708
C	4.671058	-2.114556	0.329139
C	2.373201	-2.370170	-0.289035
C	3.508658	-2.871959	0.328079
H	-4.477827	-0.754693	0.921985
H	-3.460409	0.957327	-0.371916
H	-4.680394	-0.767710	-1.459688
H	-4.097549	-2.424901	-1.585814
H	-3.323477	-1.143723	-2.518784
H	-1.054045	-1.790130	-1.479031
H	-1.854481	-3.051624	-0.546945
H	-0.858251	-1.849761	0.267291
H	-1.742858	-1.268940	2.283079
H	-1.706125	-2.132538	4.378126
H	-2.963189	-3.342314	4.642513
H	-3.133895	-1.743598	5.337514
H	-5.510757	-1.667482	2.381170
H	-5.403226	-1.390304	4.114111
H	-5.262368	-3.013838	3.479652
H	0.109710	2.760403	1.333393
H	-0.664458	4.026923	0.375825
H	1.872613	1.406264	0.371569
H	-0.363801	4.076949	-2.113392
H	1.206419	3.659477	-3.970755
H	3.094257	2.083244	-3.672878
H	5.601962	-0.270744	-0.273043
H	1.490222	-0.752433	-1.377478
H	5.564704	-2.492290	0.808366
H	1.459018	-2.949234	-0.298693
H	3.487842	-3.842729	0.804153

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	1.337610
O1	C14	1.430095
O2	C10	1.204183
O3	C18	1.362649
O3	C21	1.364307
C4	C6	1.515848
C4	C7	1.511051
C4	C5	1.497691
C4	C8	1.508884
C5	C9	1.473972
C5	H27	1.084257
C5	C6	1.528357
C6	H28	1.083688
C6	C10	1.477578
C7	H31	1.091660
C7	H29	1.090914
C7	H30	1.091573
C8	H32	1.092217
C8	H34	1.085345
C8	H33	1.091491
C9	H35	1.082310
C9	C11	1.335973
C11	C13	1.499110
C11	C12	1.500657
C12	H37	1.093117
C12	H36	1.089000
C12	H38	1.093128
C13	H40	1.092327
C13	H41	1.092229
C13	H39	1.086808
C14	H43	1.089801
C14	C15	1.502310
C14	H42	1.091001
C15	C16	1.388116
C15	C17	1.391465
C16	C18	1.389226
C16	H44	1.082343
C17	C19	1.384638
C17	H45	1.082973
C18	C20	1.386511
C19	C20	1.386461
C19	H46	1.081872
C20	H47	1.082000
C21	C23	1.389914
C21	C22	1.388660
C22	H48	1.082118
C22	C24	1.385363
C23	C25	1.386355
C23	H49	1.081842
C24	C26	1.387384
C24	H50	1.082102
C25	H51	1.082192
C25	C26	1.386320
C26	H52	1.081422

Total SCF energy

	Value	Units
Total Energy	-1117.84528450	Eh
Nuclear Repulsion	2283.19549445	Eh
Electronic Energy	-3401.04077895	Eh
One Electron Energy	-6055.29950930	Eh
Two Electron Energy	2654.25873036	Eh
Potential Energy	-2230.70382783	Eh
Kinetic Energy	1112.85854333	Eh
Virial Ratio	2.00448102
Dispersion correction	-0.025441518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.05126	24.16214	-0.88912
y	-16.55877	16.61496	0.05619
z	10.68253	-10.80475	-0.12223
μ [Debye]			2.28569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8452845	Eh
Final Single Point Energy	-1117.87072602
Nuclear Repulsion	2283.19549445	Eh
Dispersion correction	-0.025441518	Eh

Report data

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