Phenothrin_RR_CONF113_gas

Title:	Phenothrin_RR_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417682
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_CONF113_gas
O	0.448520	-2.861457	0.154703
O	-0.253692	-1.350256	1.649119
O	2.817940	2.191309	0.103828
C	-3.117783	-2.080215	0.626480
C	-2.599557	-0.895010	-0.111866
C	-1.752680	-2.156496	-0.029258
C	-4.184645	-2.926610	-0.027168
C	-3.252933	-2.010924	2.127787
C	-3.161135	-0.441408	-1.409144
C	-0.477179	-2.068412	0.708494
C	-2.457720	0.079489	-2.416566
C	-3.129906	0.552351	-3.670221
C	-0.969060	0.249909	-2.391720
C	1.812729	-2.607502	0.502021
C	2.301177	-1.416240	-0.273002
C	2.371339	-0.164920	0.324111
C	2.599527	-1.552397	-1.625877
C	2.714003	0.946048	-0.437892
C	2.962284	-0.444109	-2.371755
C	3.009213	0.811899	-1.785903
C	1.859746	2.662752	0.953249
C	0.524896	2.284962	0.875964
C	2.270222	3.601345	1.890629
C	-0.391350	2.847077	1.751534
C	1.340747	4.161559	2.751496
C	0.006791	3.785317	2.691182
H	-2.231848	-0.100632	0.534266
H	-1.705870	-2.752864	-0.932936
H	-5.176158	-2.513572	0.169471
H	-4.165917	-3.941712	0.372340
H	-4.062182	-2.992940	-1.108213
H	-3.152907	-3.002026	2.574281
H	-4.243696	-1.632840	2.387177
H	-2.514700	-1.360621	2.588994
H	-4.240020	-0.509226	-1.519356
H	-2.942720	1.615827	-3.837639
H	-4.208413	0.403081	-3.639919
H	-2.741121	0.026989	-4.546071
H	-0.501565	-0.145453	-1.492644
H	-0.699723	1.306527	-2.469265
H	-0.504655	-0.247731	-3.246273
H	2.349651	-3.510403	0.212778
H	1.928878	-2.468543	1.577563
H	2.134185	-0.054517	1.374549
H	2.544219	-2.526614	-2.095543
H	3.199531	-0.551920	-3.421863
H	3.279033	1.686577	-2.362834
H	0.194202	1.556178	0.148319
H	3.312791	3.887523	1.936167
H	-1.428319	2.543674	1.691540
H	1.666305	4.892496	3.479833
H	-0.714761	4.218660	3.370306

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	1.338852
O1	C14	1.430451
O2	C10	1.204355
O3	C18	1.361961
O3	C21	1.364518
C4	C8	1.508970
C4	C5	1.489437
C4	C7	1.510574
C4	C6	1.516350
C5	C9	1.484606
C5	C6	1.521635
C5	H27	1.087995
C6	C10	1.476123
C6	H28	1.083734
C7	H29	1.091955
C7	H31	1.089979
C7	H30	1.091050
C8	H32	1.091625
C8	H33	1.091715
C8	H34	1.086551
C9	C11	1.334551
C9	H35	1.086618
C11	C13	1.498589
C11	C12	1.499027
C12	H38	1.092828
C12	H36	1.092725
C12	H37	1.089209
C13	H39	1.087750
C13	H40	1.093159
C13	H41	1.092510
C14	H42	1.089577
C14	H43	1.090684
C14	C15	1.502780
C15	C17	1.392057
C15	C16	1.388261
C16	H44	1.082521
C16	C18	1.390078
C17	C19	1.384279
C17	H45	1.082933
C18	C20	1.386463
C19	C20	1.386716
C19	H46	1.081959
C20	H47	1.081995
C21	C22	1.389433
C21	C23	1.388571
C22	C24	1.386399
C22	H48	1.081643
C23	H49	1.082091
C23	C25	1.385228
C24	C26	1.386272
C24	H50	1.082108
C25	H51	1.082004
C25	C26	1.387312
C26	H52	1.081496

Total SCF energy

	Value	Units
Total Energy	-1117.84533864	Eh
Nuclear Repulsion	2354.50701002	Eh
Electronic Energy	-3472.35234866	Eh
One Electron Energy	-6197.80193225	Eh
Two Electron Energy	2725.44958359	Eh
Potential Energy	-2230.70538994	Eh
Kinetic Energy	1112.86005130	Eh
Virial Ratio	2.00447971
Dispersion correction	-0.028879119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.24734	22.92179	-0.32554
y	-5.82987	5.42865	-0.40121
z	-8.13586	7.49316	-0.64270
μ [Debye]			2.09605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84533864	Eh
Final Single Point Energy	-1117.87421776
Nuclear Repulsion	2354.50701002	Eh
Dispersion correction	-0.028879119	Eh

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