Phenothrin_RR_CONF236_gas

Title:	Phenothrin_RR_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461555
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF236_gas
O	0.461539	-2.693382	0.324470
O	-0.316257	-0.736890	1.079582
O	3.507274	2.203891	-0.226948
C	-3.098929	-2.144186	0.814004
C	-2.857868	-1.312324	-0.409512
C	-1.803420	-2.299668	0.039987
C	-4.059021	-3.305466	0.721400
C	-3.124760	-1.462391	2.159743
C	-3.572948	-1.545384	-1.684025
C	-0.507627	-1.797150	0.544190
C	-4.453131	-0.719094	-2.252046
C	-5.100747	-1.058255	-3.561170
C	-4.875445	0.592140	-1.662684
C	1.790670	-2.310098	0.673458
C	2.334530	-1.267352	-0.261887
C	2.675018	-0.013455	0.220508
C	2.476793	-1.548942	-1.616764
C	3.139652	0.963222	-0.650640
C	2.955961	-0.574588	-2.476370
C	3.282251	0.686581	-2.002085
C	2.801740	2.850462	0.745884
C	1.425869	2.722807	0.896922
C	3.522553	3.704743	1.569433
C	0.782715	3.452954	1.884610
C	2.863107	4.436633	2.543760
C	1.491745	4.312537	2.710228
H	-2.599736	-0.279770	-0.196943
H	-1.726846	-3.212226	-0.541340
H	-5.086745	-2.960509	0.848207
H	-3.852406	-4.037272	1.504129
H	-4.006028	-3.821064	-0.236525
H	-2.823268	-2.150034	2.952383
H	-4.142834	-1.135572	2.380547
H	-2.475971	-0.591947	2.208432
H	-3.350457	-2.475760	-2.198866
H	-4.881409	-0.299210	-4.316357
H	-6.188796	-1.094670	-3.464510
H	-4.766376	-2.019838	-3.948828
H	-4.412057	0.804335	-0.701670
H	-5.958173	0.612508	-1.515876
H	-4.639835	1.417220	-2.339425
H	2.366080	-3.233213	0.601031
H	1.834590	-1.964756	1.708597
H	2.548595	0.206703	1.272880
H	2.209035	-2.525526	-2.000221
H	3.068098	-0.791186	-3.530445
H	3.645016	1.456595	-2.670014
H	0.855100	2.053147	0.267255
H	4.592955	3.792758	1.437275
H	-0.287078	3.343737	2.003565
H	3.429607	5.102779	3.181119
H	0.980587	4.879843	3.476113

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	1.426635
O1	C10	1.338205
O2	C10	1.203087
O3	C18	1.361587
O3	C21	1.364637
C4	C5	1.499032
C4	C8	1.508816
C4	C7	1.509610
C4	C6	1.517109
C5	H27	1.085350
C5	C6	1.512864
C5	C9	1.479878
C6	C10	1.478453
C6	H28	1.084697
C7	H29	1.091463
C7	H30	1.091281
C7	H31	1.089160
C8	H32	1.091801
C8	H33	1.091806
C8	H34	1.086725
C9	H35	1.086353
C9	C11	1.334213
C11	C13	1.498343
C11	C12	1.499414
C12	H36	1.092962
C12	H37	1.092941
C12	H38	1.089369
C13	H40	1.092825
C13	H41	1.092816
C13	H39	1.087797
C14	H43	1.092109
C14	H42	1.090176
C14	C15	1.502655
C15	C16	1.385963
C15	C17	1.391123
C16	C18	1.388770
C16	H44	1.082561
C17	C19	1.384879
C17	H45	1.082797
C18	C20	1.386819
C19	C20	1.386347
C19	H46	1.081926
C20	H47	1.081965
C21	C23	1.388380
C21	C22	1.390011
C22	H48	1.081990
C22	C24	1.386466
C23	C25	1.385585
C23	H49	1.082115
C24	H50	1.081913
C24	C26	1.386813
C25	C26	1.386991
C25	H51	1.082081
C26	H52	1.081526

Total SCF energy

	Value	Units
Total Energy	-1117.84760560	Eh
Nuclear Repulsion	2238.86871180	Eh
Electronic Energy	-3356.71631740	Eh
One Electron Energy	-5966.68436745	Eh
Two Electron Energy	2609.96805005	Eh
Potential Energy	-2230.71245001	Eh
Kinetic Energy	1112.86484442	Eh
Virial Ratio	2.00447742
Dispersion correction	-0.023898296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.37621	32.72712	-0.64909
y	-8.37376	7.78462	-0.58914
z	-3.72871	3.54757	-0.18114
μ [Debye]			2.27517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8476056	Eh
Final Single Point Energy	-1117.87150389
Nuclear Repulsion	2238.8687118	Eh
Dispersion correction	-0.023898296	Eh

Report data

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