Phenothrin_RS_CONF244_gas

Title:	Phenothrin_RS_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410310
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_RS_CONF244_gas
O	-2.402670	1.798302	-1.424318
O	-1.663163	-0.309202	-1.459695
O	3.294917	0.616994	-1.335823
C	-4.302985	-1.099562	-0.069499
C	-3.454821	-0.580483	1.042165
C	-3.646585	0.252267	-0.232935
C	-5.799162	-1.049576	0.144739
C	-3.876947	-2.295751	-0.885943
C	-2.142574	-1.162908	1.403206
C	-2.475141	0.497865	-1.096195
C	-1.288579	-0.630301	2.279041
C	-0.003547	-1.316338	2.629342
C	-1.508771	0.680002	2.970650
C	-1.242731	2.201181	-2.146118
C	-0.005274	2.149692	-1.293282
C	1.088409	1.392541	-1.689735
C	0.041867	2.839653	-0.087344
C	2.221386	1.340319	-0.895642
C	1.175810	2.772788	0.707649
C	2.272285	2.023308	0.311652
C	3.718532	-0.436855	-0.580932
C	2.845704	-1.209848	0.175109
C	5.072938	-0.740170	-0.621140
C	3.344343	-2.281066	0.900707
C	5.553733	-1.818913	0.103271
C	4.695770	-2.590776	0.873453
H	-4.008510	-0.173683	1.883070
H	-4.300586	1.110565	-0.129586
H	-6.100444	-0.187530	0.741802
H	-6.141855	-1.945966	0.664725
H	-6.328841	-0.994443	-0.807913
H	-4.361601	-2.275586	-1.863414
H	-4.194804	-3.210545	-0.381944
H	-2.807302	-2.353702	-1.057051
H	-1.871938	-2.101749	0.934038
H	0.854282	-0.672604	2.418590
H	0.126438	-2.246488	2.076419
H	0.038898	-1.551748	3.696001
H	-0.693307	1.367974	2.733601
H	-1.510255	0.557205	4.056661
H	-2.438055	1.167935	2.684174
H	-1.455086	3.225140	-2.455665
H	-1.114762	1.597460	-3.047317
H	1.056686	0.821961	-2.609245
H	-0.808791	3.426154	0.236391
H	1.211038	3.315261	1.643454
H	3.159985	1.971962	0.929028
H	1.785573	-0.989522	0.189421
H	5.737952	-0.131120	-1.219407
H	2.662138	-2.880435	1.489720
H	6.610006	-2.051623	0.070204
H	5.076270	-3.427534	1.443172

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	1.343150
O1	C14	1.424347
O2	C10	1.201165
O3	C21	1.363784
O3	C18	1.367270
C4	C7	1.512264
C4	C5	1.491517
C4	C8	1.509622
C4	C6	1.511626
C5	C9	1.480392
C5	H27	1.085900
C5	C6	1.534968
C6	H28	1.084008
C6	C10	1.475743
C7	H29	1.091045
C7	H30	1.091485
C7	H31	1.091396
C8	H34	1.084793
C8	H32	1.091213
C8	H33	1.091740
C9	C11	1.334191
C9	H35	1.083875
C11	C13	1.497899
C11	C12	1.498221
C12	H36	1.093014
C12	H37	1.089862
C12	H38	1.093152
C13	H39	1.092922
C13	H40	1.092932
C13	H41	1.087987
C14	H42	1.090599
C14	H43	1.092252
C14	C15	1.503755
C15	C16	1.388018
C15	C17	1.390164
C16	C18	1.384539
C16	H44	1.082620
C17	C19	1.386474
C17	H45	1.082777
C18	C20	1.388029
C19	H46	1.082243
C19	C20	1.385926
C20	H47	1.082497
C21	C23	1.388536
C21	C22	1.389584
C22	C24	1.386593
C22	H48	1.082879
C23	C25	1.385504
C23	H49	1.082178
C24	H50	1.082397
C24	C26	1.386729
C25	H51	1.082109
C25	C26	1.387463
C26	H52	1.081445

Total SCF energy

	Value	Units
Total Energy	-1117.84281612	Eh
Nuclear Repulsion	2333.72431382	Eh
Electronic Energy	-3451.56712994	Eh
One Electron Energy	-6156.39658384	Eh
Two Electron Energy	2704.82945390	Eh
Potential Energy	-2230.71098700	Eh
Kinetic Energy	1112.86817088	Eh
Virial Ratio	2.00447011
Dispersion correction	-0.028275559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.26283	17.69027	-0.57256
y	-8.92037	9.28626	0.36589
z	13.77079	-13.14766	0.62313
μ [Debye]			2.34343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84281612	Eh
Final Single Point Energy	-1117.87109168
Nuclear Repulsion	2333.72431382	Eh
Dispersion correction	-0.028275559	Eh

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