Phenothrin_RR_CONF106_gas

Title:	Phenothrin_RR_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410868
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_RR_CONF106_gas
O	0.342387	-1.934565	-1.481324
O	0.086940	-3.156857	0.375396
O	1.991349	2.154502	1.076217
C	-2.965373	-2.987493	-0.359502
C	-2.637251	-1.953922	0.661550
C	-1.797664	-2.046547	-0.600503
C	-4.158655	-2.766035	-1.258506
C	-2.726293	-4.441531	-0.033798
C	-3.497178	-0.766375	0.897940
C	-0.387126	-2.464295	-0.484503
C	-3.053196	0.458048	1.185947
C	-3.999828	1.596201	1.421088
C	-1.600313	0.806409	1.293149
C	1.750043	-2.097033	-1.395141
C	2.362806	-1.206162	-0.347224
C	1.880434	0.084482	-0.160285
C	3.428597	-1.659449	0.418147
C	2.467249	0.908895	0.790054
C	4.014417	-0.824527	1.356836
C	3.541948	0.462686	1.546534
C	1.532457	2.981407	0.096478
C	2.111518	3.052330	-1.165119
C	0.477436	3.820412	0.430743
C	1.617405	3.959939	-2.089631
C	0.000274	4.728732	-0.500489
C	0.562199	4.800007	-1.766523
H	-2.128842	-2.341906	1.541093
H	-1.974433	-1.277173	-1.343446
H	-4.302796	-1.715517	-1.509811
H	-5.073006	-3.120667	-0.778591
H	-4.041164	-3.317712	-2.192520
H	-2.521603	-5.015979	-0.939319
H	-3.620635	-4.864248	0.427525
H	-1.895930	-4.589811	0.651157
H	-4.570667	-0.928393	0.853661
H	-5.040736	1.293570	1.314556
H	-3.811843	2.411176	0.717814
H	-3.871919	2.013579	2.422760
H	-1.386376	1.272826	2.257854
H	-1.320556	1.537473	0.529687
H	-0.940818	-0.052535	1.193747
H	2.120749	-1.827020	-2.385243
H	2.017136	-3.139622	-1.210653
H	1.039034	0.441181	-0.741616
H	3.790570	-2.671982	0.294065
H	4.842310	-1.181929	1.954480
H	3.985664	1.118690	2.283356
H	2.943507	2.411035	-1.425356
H	0.043183	3.758498	1.419932
H	2.071346	4.012932	-3.070309
H	-0.820229	5.381469	-0.232959
H	0.184953	5.507141	-2.492702

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	C14	1.419619
O1	C10	1.344044
O2	C10	1.201585
O3	C21	1.361706
O3	C18	1.363784
C4	C5	1.489456
C4	C8	1.509129
C4	C6	1.518883
C4	C7	1.510356
C5	H27	1.087477
C5	C6	1.518639
C5	C9	1.485134
C6	H28	1.084042
C6	C10	1.475665
C7	H31	1.091116
C7	H29	1.089733
C7	H30	1.091842
C8	H33	1.091493
C8	H34	1.086579
C8	H32	1.091722
C9	C11	1.333896
C9	H35	1.086549
C11	C13	1.497904
C11	C12	1.498932
C12	H38	1.092663
C12	H36	1.089231
C12	H37	1.092757
C13	H41	1.087474
C13	H39	1.092689
C13	H40	1.093432
C14	H43	1.091955
C14	C15	1.505742
C14	H42	1.091161
C15	C16	1.390464
C15	C17	1.388226
C16	H44	1.083113
C16	C18	1.388219
C17	H45	1.082425
C17	C19	1.386152
C18	C20	1.387927
C19	C20	1.384243
C19	H46	1.081814
C20	H47	1.081726
C21	C23	1.388788
C21	C22	1.389953
C22	H48	1.082215
C22	C24	1.386587
C23	C25	1.385612
C23	H49	1.082083
C24	H50	1.081943
C24	C26	1.386929
C25	C26	1.386969
C25	H51	1.082064
C26	H52	1.081522

Total SCF energy

	Value	Units
Total Energy	-1117.84624977	Eh
Nuclear Repulsion	2314.14026777	Eh
Electronic Energy	-3431.98651754	Eh
One Electron Energy	-6116.99649121	Eh
Two Electron Energy	2685.00997367	Eh
Potential Energy	-2230.70513632	Eh
Kinetic Energy	1112.85888655	Eh
Virial Ratio	2.00448158
Dispersion correction	-0.027219874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.83850	22.66743	-0.17107
y	-4.73034	5.14160	0.41126
z	-0.31469	-0.32652	-0.64121
μ [Debye]			1.98447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84624977	Eh
Final Single Point Energy	-1117.87346964
Nuclear Repulsion	2314.14026777	Eh
Dispersion correction	-0.027219874	Eh

Report data

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