Phenothrin_RR_CONF327_gas

Title:	Phenothrin_RR_CONF327_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461577
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_CONF327_gas
O	0.242299	-1.744056	-1.334735
O	-0.064215	-3.413843	0.124064
O	2.876185	2.391173	0.891525
C	-3.091122	-3.077639	-0.584243
C	-2.775466	-2.284285	0.638694
C	-1.927541	-2.103198	-0.605974
C	-4.281540	-2.667554	-1.419369
C	-2.855423	-4.568111	-0.578571
C	-3.657206	-1.192022	1.122930
C	-0.511753	-2.522283	-0.549896
C	-3.267126	0.027550	1.496887
C	-4.257093	1.041760	1.986240
C	-1.845175	0.500398	1.465707
C	1.661080	-1.875484	-1.221769
C	2.168535	-1.092549	-0.043532
C	2.279527	0.290850	-0.151658
C	2.486065	-1.720246	1.153128
C	2.704835	1.040548	0.935662
C	2.916506	-0.961700	2.232936
C	3.022251	0.414041	2.135260
C	2.223980	3.122045	-0.061528
C	2.980356	3.877773	-0.942606
C	0.836458	3.144292	-0.120189
C	2.340482	4.663872	-1.890489
C	0.208946	3.923929	-1.077807
C	0.956443	4.685351	-1.966189
H	-2.276093	-2.853627	1.419665
H	-2.100694	-1.194366	-1.170715
H	-4.439354	-1.588946	-1.418589
H	-5.193683	-3.135337	-1.042707
H	-4.152298	-2.985860	-2.455131
H	-2.024642	-4.862282	0.056908
H	-2.653713	-4.934510	-1.586933
H	-3.751276	-5.077507	-0.218106
H	-4.713495	-1.435922	1.202206
H	-4.219711	1.951188	1.381017
H	-4.033844	1.343672	3.012480
H	-5.278731	0.664875	1.962467
H	-1.725250	1.299763	0.728599
H	-1.128711	-0.281541	1.228358
H	-1.561590	0.924239	2.432052
H	2.053702	-1.469289	-2.153803
H	1.952910	-2.924347	-1.156089
H	2.036583	0.773469	-1.090592
H	2.384965	-2.792844	1.243745
H	3.165103	-1.447672	3.167070
H	3.355413	1.008889	2.975623
H	4.060210	3.849727	-0.879084
H	0.255753	2.555170	0.578133
H	2.930741	5.256155	-2.577127
H	-0.872007	3.939567	-1.125916
H	0.461537	5.294343	-2.710549

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	1.429326
O1	C10	1.337985
O2	C10	1.203907
O3	C21	1.366695
O3	C18	1.362166
C4	C8	1.509004
C4	C5	1.491517
C4	C6	1.517870
C4	C7	1.510861
C5	H27	1.087860
C5	C6	1.516894
C5	C9	1.484920
C6	C10	1.477577
C6	H28	1.083923
C7	H31	1.091249
C7	H29	1.090092
C7	H30	1.092108
C8	H34	1.091775
C8	H32	1.086539
C8	H33	1.091663
C9	H35	1.086977
C9	C11	1.333927
C11	C13	1.498834
C11	C12	1.499374
C12	H37	1.092776
C12	H38	1.089198
C12	H36	1.093047
C13	H41	1.092650
C13	H39	1.093935
C13	H40	1.086777
C14	C15	1.502911
C14	H43	1.090684
C14	H42	1.089878
C15	C17	1.388101
C15	C16	1.392050
C16	H44	1.083300
C16	C18	1.387515
C17	C19	1.388041
C17	H45	1.081156
C18	C20	1.390072
C19	C20	1.383252
C19	H46	1.081931
C20	H47	1.082151
C21	C23	1.388940
C21	C22	1.385470
C22	H48	1.082084
C22	C24	1.387758
C23	H49	1.082560
C23	C25	1.385149
C24	H50	1.081978
C24	C26	1.386274
C25	C26	1.388430
C25	H51	1.082136
C26	H52	1.081608

Total SCF energy

	Value	Units
Total Energy	-1117.84620001	Eh
Nuclear Repulsion	2288.72376000	Eh
Electronic Energy	-3406.56996001	Eh
One Electron Energy	-6066.10216876	Eh
Two Electron Energy	2659.53220875	Eh
Potential Energy	-2230.70539568	Eh
Kinetic Energy	1112.85919568	Eh
Virial Ratio	2.00448125
Dispersion correction	-0.026289851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.79114	25.37436	-0.41677
y	-6.23818	6.83805	0.59987
z	0.27993	-0.73366	-0.45374
μ [Debye]			2.18569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84620001	Eh
Final Single Point Energy	-1117.87248986
Nuclear Repulsion	2288.72376	Eh
Dispersion correction	-0.026289851	Eh

Report data

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