Phenothrin_RR_CONF43_gas

Title:	Phenothrin_RR_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410758
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_CONF43_gas
O	0.669547	-2.106853	-1.463141
O	0.131682	-2.947541	0.538446
O	2.671985	2.239840	0.383048
C	-2.811368	-2.569023	-0.460291
C	-2.412847	-1.406675	0.392433
C	-1.527670	-1.828506	-0.774800
C	-3.918637	-2.408989	-1.476347
C	-2.778538	-3.949426	0.150522
C	-3.109233	-0.107613	0.374778
C	-0.186955	-2.368580	-0.466061
C	-3.062211	0.832998	1.323288
C	-3.865732	2.093833	1.196254
C	-2.237109	0.750070	2.571916
C	2.046467	-2.366817	-1.204683
C	2.611894	-1.381598	-0.219117
C	2.384731	-0.023617	-0.415341
C	3.338699	-1.808481	0.881433
C	2.855176	0.896582	0.509696
C	3.842040	-0.877594	1.778579
C	3.594782	0.472716	1.607395
C	1.585490	2.750792	-0.264555
C	1.798681	3.877088	-1.047197
C	0.304977	2.227233	-0.121804
C	0.729279	4.480450	-1.690260
C	-0.752132	2.830762	-0.785486
C	-0.549090	3.957007	-1.569795
H	-2.001009	-1.699557	1.351775
H	-1.562924	-1.196924	-1.655207
H	-3.882944	-1.455874	-2.002491
H	-4.896270	-2.489098	-0.997788
H	-3.852545	-3.194599	-2.230626
H	-3.747747	-4.171080	0.600987
H	-2.020055	-4.054436	0.921421
H	-2.588643	-4.707595	-0.611649
H	-3.734024	0.092744	-0.490441
H	-4.428077	2.133106	0.263555
H	-3.225562	2.978479	1.243730
H	-4.580036	2.184355	2.018672
H	-2.870745	0.806614	3.460204
H	-1.551487	1.599431	2.626990
H	-1.639939	-0.155611	2.646380
H	2.531233	-2.266402	-2.176535
H	2.196009	-3.390989	-0.856784
H	1.824833	0.309322	-1.280429
H	3.494745	-2.866109	1.049262
H	4.410152	-1.208913	2.637596
H	3.964790	1.201863	2.315966
H	2.800248	4.275198	-1.143213
H	0.123766	1.352834	0.490481
H	0.901960	5.359953	-2.296365
H	-1.740903	2.404394	-0.681340
H	-1.380339	4.422323	-2.082019

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	1.424883
O1	C10	1.340248
O2	C10	1.202397
O3	C18	1.361595
O3	C21	1.364160
C4	C5	1.495664
C4	C8	1.509862
C4	C6	1.514979
C4	C7	1.511299
C5	H27	1.084310
C5	C6	1.524438
C5	C9	1.474051
C6	H28	1.084092
C6	C10	1.478011
C7	H31	1.091095
C7	H29	1.089279
C7	H30	1.091422
C8	H34	1.091689
C8	H32	1.091520
C8	H33	1.086558
C9	H35	1.085869
C9	C11	1.336649
C11	C13	1.498914
C11	C12	1.500496
C12	H37	1.093010
C12	H36	1.089817
C12	H38	1.093067
C13	H41	1.087389
C13	H39	1.092587
C13	H40	1.092943
C14	C15	1.503896
C14	H43	1.091936
C14	H42	1.090678
C15	C17	1.386249
C15	C16	1.390762
C16	H44	1.082918
C16	C18	1.387003
C17	H45	1.082171
C17	C19	1.387362
C18	C20	1.389828
C19	H46	1.081866
C19	C20	1.383394
C20	H47	1.081958
C21	C23	1.390757
C21	C22	1.387992
C22	H48	1.082057
C22	C24	1.386072
C23	C25	1.386434
C23	H49	1.082730
C24	H50	1.081992
C24	C26	1.386626
C25	C26	1.387370
C25	H51	1.081806
C26	H52	1.081604

Total SCF energy

	Value	Units
Total Energy	-1117.84747808	Eh
Nuclear Repulsion	2339.54170503	Eh
Electronic Energy	-3457.38918311	Eh
One Electron Energy	-6167.72239805	Eh
Two Electron Energy	2710.33321494	Eh
Potential Energy	-2230.70285621	Eh
Kinetic Energy	1112.85537814	Eh
Virial Ratio	2.00448585
Dispersion correction	-0.027535261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.87674	25.38018	-0.49655
y	-3.55553	3.71690	0.16138
z	3.06257	-3.45810	-0.39554
μ [Debye]			1.66494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84747808	Eh
Final Single Point Energy	-1117.87501334
Nuclear Repulsion	2339.54170503	Eh
Dispersion correction	-0.027535261	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License