Phenothrin_RS_CONF169_gas

Title:	Phenothrin_RS_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410335
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_CONF169_gas
O	-1.313460	-1.720055	0.435362
O	-2.665348	-0.470478	1.705722
O	3.271193	0.911815	-0.564518
C	-4.731062	-0.661510	-0.580782
C	-3.792984	0.408186	-1.024079
C	-3.246495	-0.950602	-0.570430
C	-5.502328	-1.382950	-1.662561
C	-5.518883	-0.517810	0.698572
C	-3.551810	1.640094	-0.233864
C	-2.425832	-1.002680	0.654944
C	-2.430120	2.359358	-0.274712
C	-2.265485	3.593086	0.557754
C	-1.240618	1.989115	-1.104744
C	-0.329648	-1.728995	1.468224
C	0.521569	-0.489719	1.419400
C	1.525935	-0.392793	0.462861
C	0.294521	0.573415	2.286427
C	2.305229	0.753654	0.385135
C	1.072214	1.717845	2.195381
C	2.082420	1.814213	1.251513
C	4.101800	-0.125791	-0.870974
C	4.444021	-0.292848	-2.205122
C	4.639886	-0.958269	0.103531
C	5.333699	-1.293477	-2.563845
C	5.520632	-1.960864	-0.271103
C	5.871245	-2.135635	-1.602019
H	-3.722069	0.541923	-2.100607
H	-2.885785	-1.593947	-1.364794
H	-6.424956	-0.848734	-1.896830
H	-5.772579	-2.391267	-1.344097
H	-4.929001	-1.469587	-2.586625
H	-6.449264	0.015519	0.493047
H	-4.986482	0.013626	1.480443
H	-5.785193	-1.500084	1.092339
H	-4.353618	1.971899	0.417156
H	-3.156365	3.813397	1.144523
H	-2.044263	4.465328	-0.062491
H	-1.425912	3.478149	1.248188
H	-1.399031	1.096276	-1.706138
H	-0.373684	1.806267	-0.465134
H	-0.964993	2.804866	-1.777679
H	0.274161	-2.614799	1.270731
H	-0.793917	-1.846179	2.448664
H	1.698346	-1.213280	-0.224242
H	-0.498743	0.510767	3.018217
H	0.895449	2.543685	2.871892
H	2.696365	2.702196	1.178435
H	4.017463	0.365171	-2.950693
H	4.380586	-0.822104	1.145619
H	5.600970	-1.418366	-3.604849
H	5.940697	-2.606425	0.488999
H	6.561066	-2.918693	-1.885609

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	1.341721
O1	C14	1.426454
O2	C10	1.201974
O3	C18	1.363797
O3	C21	1.363983
C4	C6	1.512488
C4	C7	1.511811
C4	C8	1.509324
C4	C5	1.490219
C5	C9	1.483308
C5	H27	1.087119
C5	C6	1.533216
C6	C10	1.475717
C6	H28	1.083983
C7	H31	1.090919
C7	H29	1.091564
C7	H30	1.091402
C8	H32	1.091920
C8	H33	1.084987
C8	H34	1.091254
C9	H35	1.084812
C9	C11	1.333116
C11	C13	1.496980
C11	C12	1.497394
C12	H37	1.092909
C12	H38	1.093066
C12	H36	1.089267
C13	H39	1.088086
C13	H41	1.092822
C13	H40	1.092753
C14	H43	1.091119
C14	C15	1.504247
C14	H42	1.090063
C15	C16	1.390364
C15	C17	1.390518
C16	C18	1.388410
C16	H44	1.083990
C17	H45	1.081069
C17	C19	1.386656
C18	C20	1.387458
C19	H46	1.082093
C19	C20	1.385890
C20	H47	1.082027
C21	C22	1.387434
C21	C23	1.390042
C22	H48	1.082043
C22	C24	1.386170
C23	H49	1.082462
C23	C25	1.386096
C24	H50	1.081998
C24	C26	1.386829
C25	C26	1.387376
C25	H51	1.082108
C26	H52	1.081414

Total SCF energy

	Value	Units
Total Energy	-1117.84404469	Eh
Nuclear Repulsion	2294.41694545	Eh
Electronic Energy	-3412.26099014	Eh
One Electron Energy	-6077.79081103	Eh
Two Electron Energy	2665.52982089	Eh
Potential Energy	-2230.71026628	Eh
Kinetic Energy	1112.86622159	Eh
Virial Ratio	2.00447298
Dispersion correction	-0.027697724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.20705	22.50641	0.29936
y	4.84794	-5.24102	-0.39309
z	-3.68204	3.35931	-0.32273
μ [Debye]			1.50007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84404469	Eh
Final Single Point Energy	-1117.87174242
Nuclear Repulsion	2294.41694545	Eh
Dispersion correction	-0.027697724	Eh

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