Phenothrin_RS_CONF62_gas

Title:	Phenothrin_RS_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417074
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_CONF62_gas
O	-1.272953	1.512037	-1.109327
O	-1.418735	1.344313	1.118665
O	3.731444	0.719766	-0.553805
C	-1.547411	-1.726613	0.446282
C	-2.972829	-1.301232	0.618808
C	-2.050399	-0.499099	-0.292861
C	-1.286908	-2.935678	-0.419662
C	-0.566641	-1.599017	1.585169
C	-3.513645	-0.781988	1.889457
C	-1.566388	0.858919	0.028948
C	-4.626670	-1.207822	2.493245
C	-5.068775	-0.595705	3.789855
C	-5.530795	-2.291900	1.987685
C	-0.727609	2.815567	-1.017713
C	0.778039	2.829288	-1.081091
C	1.538457	1.699312	-0.815599
C	1.413241	4.028433	-1.385379
C	2.925631	1.775937	-0.853990
C	2.796273	4.094576	-1.414734
C	3.562416	2.971047	-1.155262
C	3.292373	-0.562693	-0.708187
C	2.770670	-1.017786	-1.913517
C	3.445514	-1.428693	0.364398
C	2.408231	-2.349787	-2.036552
C	3.087820	-2.761628	0.225199
C	2.566888	-3.227196	-0.972350
H	-3.678529	-1.888770	0.041617
H	-2.218878	-0.645623	-1.353275
H	-2.009870	-3.022394	-1.232407
H	-1.346303	-3.849846	0.174278
H	-0.289899	-2.887870	-0.860637
H	-0.621881	-2.491431	2.211043
H	-0.744452	-0.738163	2.222043
H	0.453624	-1.529233	1.201974
H	-2.955663	0.009478	2.372020
H	-5.128001	-1.347726	4.581000
H	-6.067724	-0.160906	3.699400
H	-4.392212	0.189552	4.124224
H	-5.191016	-2.757851	1.066157
H	-6.537663	-1.905778	1.812850
H	-5.630051	-3.084045	2.733188
H	-1.062936	3.312118	-0.104128
H	-1.133971	3.368208	-1.866480
H	1.064559	0.757817	-0.574348
H	0.826557	4.913626	-1.600225
H	3.286153	5.029304	-1.653303
H	4.643069	3.012073	-1.181140
H	2.654986	-0.339281	-2.749009
H	3.851657	-1.056307	1.295570
H	2.006175	-2.705188	-2.976263
H	3.212716	-3.436140	1.061888
H	2.287605	-4.266871	-1.077733

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	1.344744
O1	C14	1.415974
O2	C10	1.202037
O3	C21	1.364301
O3	C18	1.361963
C4	C7	1.509821
C4	C5	1.497508
C4	C6	1.518591
C4	C8	1.508395
C5	H27	1.084603
C5	C9	1.475346
C5	C6	1.524938
C6	C10	1.477173
C6	H28	1.083666
C7	H30	1.091786
C7	H29	1.091214
C7	H31	1.091225
C8	H32	1.091408
C8	H34	1.092085
C8	H33	1.085493
C9	C11	1.335934
C9	H35	1.081956
C11	C13	1.499419
C11	C12	1.500447
C12	H38	1.089114
C12	H37	1.093221
C12	H36	1.093139
C13	H39	1.087094
C13	H40	1.092447
C13	H41	1.092300
C14	H43	1.091305
C14	H42	1.092540
C14	C15	1.507044
C15	C16	1.387648
C15	C17	1.390691
C16	C18	1.389819
C16	H44	1.081293
C17	C19	1.384924
C17	H45	1.083478
C18	C20	1.387281
C19	C20	1.384420
C19	H46	1.081949
C20	H47	1.081741
C21	C22	1.390001
C21	C23	1.387028
C22	C24	1.385903
C22	H48	1.082497
C23	C25	1.387097
C23	H49	1.081991
C24	C26	1.388360
C24	H50	1.082135
C25	H51	1.081949
C25	C26	1.386451
C26	H52	1.081679

Total SCF energy

	Value	Units
Total Energy	-1117.84469993	Eh
Nuclear Repulsion	2302.13068765	Eh
Electronic Energy	-3419.97538758	Eh
One Electron Energy	-6092.93900416	Eh
Two Electron Energy	2672.96361659	Eh
Potential Energy	-2230.68717121	Eh
Kinetic Energy	1112.84247128	Eh
Virial Ratio	2.00449500
Dispersion correction	-0.026819114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.54477	23.22337	-0.32140
y	-16.45154	15.92337	-0.52817
z	10.99999	-11.57895	-0.57896
μ [Debye]			2.15296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84469993	Eh
Final Single Point Energy	-1117.87151904
Nuclear Repulsion	2302.13068765	Eh
Dispersion correction	-0.026819114	Eh

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