Phenothrin_RR_CONF542_gas

Title:	Phenothrin_RR_CONF542_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461631
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF542_gas
O	-0.629873	-0.535841	1.063360
O	-0.760314	-2.774385	1.091813
O	4.192412	1.870104	-0.421787
C	-2.587514	-2.277117	-1.403640
C	-3.428599	-2.577682	-0.210412
C	-2.374606	-1.494179	-0.116990
C	-3.190100	-1.488060	-2.541712
C	-1.572429	-3.296241	-1.861201
C	-4.871668	-2.227837	-0.155658
C	-1.183310	-1.706065	0.729802
C	-5.523644	-1.800893	0.926807
C	-6.990544	-1.496542	0.884659
C	-4.866842	-1.594574	2.257152
C	0.564635	-0.549313	1.849359
C	1.787989	-0.528457	0.977181
C	2.392337	0.686936	0.676642
C	2.316014	-1.708096	0.462739
C	3.515911	0.722574	-0.139516
C	3.437893	-1.661200	-0.349736
C	4.039025	-0.452682	-0.659952
C	3.540563	3.067434	-0.485184
C	2.377138	3.234236	-1.226882
C	4.119654	4.145138	0.168688
C	1.798090	4.491088	-1.306261
C	3.535419	5.398926	0.072321
C	2.372376	5.577428	-0.661092
H	-3.153253	-3.492426	0.309716
H	-2.734163	-0.471968	-0.140707
H	-3.899958	-0.734945	-2.199339
H	-3.716335	-2.149942	-3.233115
H	-2.409531	-0.975991	-3.106536
H	-2.029050	-3.958946	-2.598584
H	-1.197665	-3.912691	-1.048654
H	-0.718221	-2.812190	-2.338386
H	-5.436988	-2.364310	-1.073415
H	-7.184977	-0.462497	1.180119
H	-7.542984	-2.128718	1.584220
H	-7.412640	-1.647245	-0.108203
H	-5.371045	-2.181947	3.028384
H	-4.939310	-0.549305	2.568368
H	-3.816245	-1.874938	2.262316
H	0.574814	-1.411184	2.517329
H	0.515658	0.354042	2.457404
H	1.988385	1.603568	1.089861
H	1.851593	-2.655709	0.698552
H	3.851697	-2.577495	-0.749295
H	4.916922	-0.412026	-1.291117
H	1.929773	2.392679	-1.740502
H	5.026663	3.996851	0.739764
H	0.893239	4.621285	-1.885031
H	3.992108	6.238782	0.579350
H	1.917434	6.555967	-0.732535

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	1.429974
O1	C10	1.336779
O2	C10	1.204693
O3	C21	1.364744
O3	C18	1.361674
C4	C8	1.509428
C4	C5	1.490489
C4	C6	1.521115
C4	C7	1.510274
C5	H27	1.087706
C5	C9	1.485879
C5	C6	1.514466
C6	C10	1.476868
C6	H28	1.083863
C7	H29	1.090092
C7	H31	1.091114
C7	H30	1.092268
C8	H33	1.086596
C8	H32	1.091519
C8	H34	1.091642
C9	H35	1.086503
C9	C11	1.333823
C11	C13	1.497923
C11	C12	1.498733
C12	H36	1.092863
C12	H38	1.089335
C12	H37	1.092805
C13	H41	1.087375
C13	H40	1.093021
C13	H39	1.092715
C14	H42	1.090463
C14	H43	1.090031
C14	C15	1.502573
C15	C16	1.390230
C15	C17	1.391046
C16	H44	1.083578
C16	C18	1.389173
C17	C19	1.385975
C17	H45	1.081326
C18	C20	1.387706
C19	H46	1.081886
C19	C20	1.384958
C20	H47	1.082001
C21	C23	1.387206
C21	C22	1.389783
C22	H48	1.082663
C22	C24	1.386100
C23	H49	1.082027
C23	C25	1.386579
C24	H50	1.081980
C24	C26	1.387870
C25	H51	1.082128
C25	C26	1.386516
C26	H52	1.081487

Total SCF energy

	Value	Units
Total Energy	-1117.84740944	Eh
Nuclear Repulsion	2194.46648105	Eh
Electronic Energy	-3312.31389050	Eh
One Electron Energy	-5877.61329481	Eh
Two Electron Energy	2565.29940431	Eh
Potential Energy	-2230.69977811	Eh
Kinetic Energy	1112.85236866	Eh
Virial Ratio	2.00448850
Dispersion correction	-0.023685232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.01979	31.44956	-0.57022
y	-10.03563	10.69916	0.66354
z	-2.94186	2.82589	-0.11598
μ [Debye]			2.24325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84740944	Eh
Final Single Point Energy	-1117.87109468
Nuclear Repulsion	2194.46648105	Eh
Dispersion correction	-0.023685232	Eh

Report data

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