Phenothrin_RR_CONF228_gas

Title:	Phenothrin_RR_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417630
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_CONF228_gas
O	0.548036	-2.752970	0.339213
O	-0.236153	-0.871169	1.257988
O	3.190672	2.282825	-0.366735
C	-3.008122	-2.292228	0.966158
C	-2.805539	-1.354226	-0.183805
C	-1.731825	-2.374890	0.151815
C	-3.957933	-3.457241	0.817757
C	-3.000523	-1.720988	2.363267
C	-3.538697	-1.463784	-1.457544
C	-0.427288	-1.893929	0.652506
C	-4.053517	-0.462240	-2.175263
C	-4.759130	-0.732412	-3.471026
C	-3.987244	0.986630	-1.797686
C	1.886820	-2.353013	0.640371
C	2.362875	-1.289425	-0.308302
C	2.575780	0.004338	0.144527
C	2.551094	-1.591773	-1.652843
C	2.951707	0.998670	-0.749491
C	2.948505	-0.599782	-2.533682
C	3.141004	0.699377	-2.091087
C	2.462809	2.879275	0.621205
C	3.127142	3.823917	1.391989
C	1.113639	2.621275	0.833852
C	2.438207	4.514505	2.375776
C	0.441963	3.310785	1.831771
C	1.094279	4.259155	2.604946
H	-2.540048	-0.347873	0.120107
H	-1.664794	-3.232709	-0.508110
H	-4.988225	-3.133205	0.974511
H	-3.733345	-4.225977	1.558977
H	-3.907753	-3.928271	-0.162905
H	-2.675842	-2.469592	3.088692
H	-4.012698	-1.416971	2.636418
H	-2.352039	-0.855129	2.464669
H	-3.657049	-2.468214	-1.853280
H	-4.268470	-0.214569	-4.299288
H	-5.789039	-0.367802	-3.443287
H	-4.786636	-1.794561	-3.711468
H	-3.514564	1.169079	-0.835854
H	-4.990247	1.417523	-1.756805
H	-3.436087	1.555836	-2.549901
H	2.474058	-3.264453	0.529026
H	1.968607	-2.020689	1.676998
H	2.418738	0.235813	1.189964
H	2.383796	-2.599928	-2.010918
H	3.099591	-0.833129	-3.579269
H	3.437797	1.482834	-2.775794
H	4.176985	4.014149	1.211358
H	0.586781	1.882702	0.244545
H	2.960451	5.251730	2.971260
H	-0.605411	3.098790	2.000754
H	0.560676	4.793600	3.379044

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	1.429337
O1	C10	1.336922
O2	C10	1.203819
O3	C18	1.361125
O3	C21	1.364391
C4	C8	1.509399
C4	C7	1.510437
C4	C6	1.516219
C4	C5	1.497766
C5	H27	1.084248
C5	C9	1.473749
C5	C6	1.518966
C6	C10	1.477779
C6	H28	1.084365
C7	H29	1.091363
C7	H30	1.091239
C7	H31	1.089075
C8	H33	1.091575
C8	H32	1.091818
C8	H34	1.086520
C9	H35	1.086045
C9	C11	1.335384
C11	C13	1.498726
C11	C12	1.499961
C12	H37	1.092896
C12	H36	1.093127
C12	H38	1.089371
C13	H40	1.092408
C13	H41	1.092519
C13	H39	1.087122
C14	H43	1.091661
C14	H42	1.089940
C14	C15	1.502607
C15	C16	1.387157
C15	C17	1.390910
C16	C18	1.388987
C16	H44	1.082211
C17	C19	1.384868
C17	H45	1.082859
C18	C20	1.387548
C19	C20	1.385915
C19	H46	1.081910
C20	H47	1.081996
C21	C22	1.388451
C21	C23	1.389979
C22	C24	1.385417
C22	H48	1.082121
C23	H49	1.081828
C23	C25	1.386512
C24	C26	1.387035
C24	H50	1.082054
C25	C26	1.386622
C25	H51	1.081892
C26	H52	1.081476

Total SCF energy

	Value	Units
Total Energy	-1117.84803039	Eh
Nuclear Repulsion	2258.13377484	Eh
Electronic Energy	-3375.98180523	Eh
One Electron Energy	-6005.17564407	Eh
Two Electron Energy	2629.19383883	Eh
Potential Energy	-2230.71039226	Eh
Kinetic Energy	1112.86236187	Eh
Virial Ratio	2.00448004
Dispersion correction	-0.023920075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.54919	30.01700	-0.53219
y	-7.80563	7.23866	-0.56697
z	-3.48225	3.26072	-0.22152
μ [Debye]			2.05517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84803039	Eh
Final Single Point Energy	-1117.87195047
Nuclear Repulsion	2258.13377484	Eh
Dispersion correction	-0.023920075	Eh

Report data

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