Phenothrin_RR_CONF34_gas

Title:	Phenothrin_RR_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461579
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_CONF34_gas
O	0.741773	-2.629505	-0.406618
O	-0.135082	-1.713825	1.443122
O	3.093513	2.063460	0.432832
C	-2.846186	-2.320233	0.020791
C	-2.478149	-0.879799	-0.171730
C	-1.474783	-1.960210	-0.518939
C	-3.791474	-2.967265	-0.963716
C	-3.015525	-2.840300	1.427257
C	-3.065717	-0.049117	-1.243196
C	-0.247351	-2.073353	0.299406
C	-3.790512	1.060159	-1.074635
C	-4.338832	1.812053	-2.250625
C	-4.138292	1.648275	0.259600
C	2.041254	-2.720609	0.188256
C	2.879363	-1.537999	-0.208027
C	2.624601	-0.294011	0.358702
C	3.874689	-1.662738	-1.169177
C	3.327016	0.821019	-0.074207
C	4.606925	-0.550660	-1.559056
C	4.329135	0.697229	-1.027491
C	1.814068	2.434978	0.737327
C	0.733750	2.110041	-0.074846
C	1.628501	3.198218	1.880232
C	-0.535559	2.539916	0.276259
C	0.354938	3.634676	2.212432
C	-0.732791	3.301447	1.419299
H	-2.240443	-0.358701	0.750093
H	-1.328264	-2.165067	-1.573972
H	-4.826099	-2.732419	-0.708023
H	-3.680507	-4.052625	-0.942885
H	-3.627284	-2.639712	-1.989419
H	-2.383338	-2.329537	2.148229
H	-2.789858	-3.907370	1.478166
H	-4.053554	-2.709895	1.738951
H	-2.894153	-0.384348	-2.262147
H	-5.428356	1.880484	-2.198817
H	-4.077888	1.342070	-3.197961
H	-3.964360	2.838791	-2.271501
H	-3.854055	2.703154	0.305767
H	-3.667083	1.139520	1.097577
H	-5.219160	1.615236	0.419869
H	2.473606	-3.643065	-0.199052
H	1.961714	-2.807653	1.272352
H	1.867967	-0.196256	1.126411
H	4.078185	-2.627813	-1.616206
H	5.387265	-0.651493	-2.301569
H	4.877876	1.573974	-1.345087
H	0.873851	1.520033	-0.971214
H	2.479928	3.443778	2.501243
H	-1.372715	2.270028	-0.354619
H	0.214629	4.229066	3.105653
H	-1.726889	3.632465	1.688998

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	1.336466
O1	C14	1.432070
O2	C10	1.204139
O3	C21	1.366646
O3	C18	1.362084
C4	C6	1.517126
C4	C8	1.509070
C4	C5	1.499122
C4	C7	1.510455
C5	H27	1.085267
C5	C6	1.514789
C5	C9	1.477602
C6	H28	1.084679
C6	C10	1.479554
C7	H31	1.089181
C7	H29	1.091321
C7	H30	1.091217
C8	H33	1.091859
C8	H34	1.091633
C8	H32	1.086434
C9	C11	1.335752
C9	H35	1.086313
C11	C12	1.499651
C11	C13	1.499004
C12	H38	1.093095
C12	H36	1.092900
C12	H37	1.089230
C13	H39	1.093477
C13	H41	1.093185
C13	H40	1.087693
C14	H42	1.089890
C14	H43	1.090490
C14	C15	1.502675
C15	C17	1.389260
C15	C16	1.390536
C16	H44	1.082325
C16	C18	1.387115
C17	H45	1.082874
C17	C19	1.387405
C18	C20	1.388638
C19	H46	1.081861
C19	C20	1.384542
C20	H47	1.081973
C21	C23	1.386796
C21	C22	1.390071
C22	C24	1.385356
C22	H48	1.082226
C23	H49	1.082073
C23	C25	1.386656
C24	C26	1.387577
C24	H50	1.082440
C25	C26	1.386815
C25	H51	1.082049
C26	H52	1.081916

Total SCF energy

	Value	Units
Total Energy	-1117.84760972	Eh
Nuclear Repulsion	2323.42608371	Eh
Electronic Energy	-3441.27369344	Eh
One Electron Energy	-6135.57809855	Eh
Two Electron Energy	2694.30440511	Eh
Potential Energy	-2230.69725583	Eh
Kinetic Energy	1112.84964610	Eh
Virial Ratio	2.00449114
Dispersion correction	-0.027254882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.76643	30.20603	-0.56041
y	-2.95803	2.65178	-0.30624
z	-4.29666	3.73171	-0.56495
μ [Debye]			2.16727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84760972	Eh
Final Single Point Energy	-1117.87486461
Nuclear Repulsion	2323.42608371	Eh
Dispersion correction	-0.027254882	Eh

Report data

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