Phenothrin_RR_CONF204_gas

Title:	Phenothrin_RR_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410819
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_CONF204_gas
O	0.017099	-1.393033	1.523933
O	-0.315100	-2.520291	-0.380210
O	3.625548	1.912409	-0.014479
C	-2.262278	-0.126693	-0.946912
C	-3.057598	-1.318130	-0.533683
C	-1.896813	-0.869041	0.328724
C	-2.840091	1.253773	-0.741921
C	-1.378687	-0.227997	-2.166598
C	-4.452715	-1.197626	-0.036177
C	-0.673104	-1.690292	0.411929
C	-5.000645	-1.944488	0.923338
C	-6.428788	-1.758634	1.338323
C	-4.259045	-3.020647	1.654992
C	1.270283	-2.038562	1.694677
C	2.359458	-1.406169	0.872588
C	2.439228	-0.023162	0.766511
C	3.330101	-2.196964	0.271341
C	3.489174	0.555954	0.067979
C	4.384183	-1.607900	-0.409252
C	4.469028	-0.229616	-0.520380
C	2.542057	2.667739	-0.356153
C	1.691918	2.303396	-1.393210
C	2.338478	3.852978	0.335678
C	0.638861	3.137921	-1.733786
C	1.282752	4.679444	-0.017525
C	0.425616	4.325335	-1.048465
H	-2.846334	-2.216521	-1.109346
H	-2.154667	-0.352829	1.246244
H	-2.039772	1.991731	-0.662260
H	-3.445813	1.323544	0.161476
H	-3.471525	1.537105	-1.586928
H	-0.491766	0.397492	-2.054560
H	-1.925098	0.124318	-3.043526
H	-1.046972	-1.243121	-2.367631
H	-5.075984	-0.453147	-0.523810
H	-6.917038	-0.959048	0.782509
H	-6.499900	-1.520831	2.402668
H	-7.005183	-2.674362	1.186052
H	-4.771790	-3.979651	1.547756
H	-4.223042	-2.808098	2.726551
H	-3.238127	-3.149903	1.303331
H	1.196963	-3.105688	1.474687
H	1.495404	-1.930272	2.757108
H	1.689522	0.606125	1.230976
H	3.259850	-3.275600	0.331304
H	5.138531	-2.227970	-0.875059
H	5.283133	0.239600	-1.056609
H	1.856125	1.381753	-1.937553
H	3.009955	4.122384	1.140275
H	-0.016760	2.857463	-2.548097
H	1.127657	5.602976	0.524550
H	-0.397158	4.972084	-1.321374

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	C14	1.419976
O1	C10	1.342124
O2	C10	1.201894
O3	C18	1.365785
O3	C21	1.364264
C4	C7	1.510489
C4	C8	1.509513
C4	C6	1.520491
C4	C5	1.490911
C5	H27	1.087716
C5	C9	1.486064
C5	C6	1.514215
C6	H28	1.083885
C6	C10	1.476089
C7	H30	1.089905
C7	H29	1.091530
C7	H31	1.092256
C8	H32	1.091063
C8	H33	1.091647
C8	H34	1.086704
C9	C11	1.333679
C9	H35	1.086508
C11	C13	1.497800
C11	C12	1.498782
C12	H36	1.089337
C12	H38	1.092692
C12	H37	1.092903
C13	H40	1.093029
C13	H41	1.087495
C13	H39	1.092747
C14	C15	1.504012
C14	H43	1.091405
C14	H42	1.092030
C15	C16	1.389361
C15	C17	1.388885
C16	C18	1.387699
C16	H44	1.083415
C17	C19	1.386107
C17	H45	1.082583
C18	C20	1.386867
C19	C20	1.385357
C19	H46	1.081898
C20	H47	1.081884
C21	C22	1.389593
C21	C23	1.387395
C22	H48	1.082912
C22	C24	1.386129
C23	C25	1.386490
C23	H49	1.082052
C24	C26	1.387476
C24	H50	1.082404
C25	H51	1.082040
C25	C26	1.386691
C26	H52	1.081536

Total SCF energy

	Value	Units
Total Energy	-1117.84653726	Eh
Nuclear Repulsion	2294.96064247	Eh
Electronic Energy	-3412.80717973	Eh
One Electron Energy	-6078.60678007	Eh
Two Electron Energy	2665.79960034	Eh
Potential Energy	-2230.70888468	Eh
Kinetic Energy	1112.86234741	Eh
Virial Ratio	2.00447871
Dispersion correction	-0.026768988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.67950	29.15743	-0.52207
y	-4.52515	4.74628	0.22113
z	-0.44168	0.84380	0.40213
μ [Debye]			1.76680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84653726	Eh
Final Single Point Energy	-1117.87330625
Nuclear Repulsion	2294.96064247	Eh
Dispersion correction	-0.026768988	Eh

Report data

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