Resmethrin_RR_CONF234_gas

Title:	Resmethrin_RR_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405474
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF234_gas
O	1.213575	-0.465146	1.086183
O	1.990110	-1.588991	-0.686269
O	-2.299894	-2.549176	-0.582816
C	2.428595	1.297200	-1.827418
C	3.727878	0.751782	-1.314532
C	2.502800	0.732930	-0.421612
C	2.238510	2.792167	-1.930107
C	1.720906	0.541843	-2.926104
C	4.873531	1.611609	-0.964338
C	1.892233	-0.565273	-0.059337
C	6.148904	1.434462	-1.318087
C	7.207713	2.401883	-0.877123
C	6.654236	0.303968	-2.162662
C	0.534067	-1.638592	1.544995
C	-0.765984	-1.838740	0.851402
C	-2.018147	-1.216086	1.159389
C	-1.007619	-2.630391	-0.219093
C	-2.911759	-1.685383	0.258066
C	-4.364660	-1.442833	0.038393
C	-4.899525	-0.406410	0.987885
C	-4.663493	0.945360	0.756717
C	-5.610322	-0.775080	2.123402
C	-5.128790	1.906481	1.639857
C	-6.080655	0.184114	3.009139
C	-5.840577	1.528037	2.769638
H	3.975350	-0.224831	-1.715493
H	2.471878	1.473919	0.369734
H	2.684902	3.171519	-2.850900
H	2.685438	3.337835	-1.100249
H	1.175650	3.039213	-1.948095
H	0.639981	0.680934	-2.862614
H	1.920868	-0.525931	-2.902232
H	2.046576	0.922498	-3.895908
H	4.646574	2.477425	-0.348785
H	7.977783	1.900856	-0.284879
H	7.716942	2.846195	-1.736372
H	6.799459	3.212914	-0.274886
H	7.133724	0.687485	-3.066814
H	7.416391	-0.267575	-1.627214
H	5.878566	-0.391377	-2.474577
H	0.375932	-1.466352	2.609153
H	1.174101	-2.515134	1.435944
H	-2.220060	-0.513761	1.951911
H	-0.370502	-3.270134	-0.807197
H	-4.919285	-2.378996	0.156102
H	-4.531124	-1.123979	-0.995762
H	-4.104857	1.246214	-0.121695
H	-5.798330	-1.824153	2.318673
H	-4.937717	2.953675	1.445127
H	-6.636025	-0.120416	3.886532
H	-6.207522	2.277917	3.457877

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	1.335222
O1	C14	1.431508
O2	C10	1.204418
O3	C17	1.344941
O3	C18	1.351887
C4	C7	1.510498
C4	C8	1.509470
C4	C5	1.499556
C4	C6	1.516640
C5	C6	1.516073
C5	H26	1.084336
C5	C9	1.474605
C6	C10	1.479651
C6	H27	1.084550
C7	H30	1.091342
C7	H29	1.089111
C7	H28	1.091345
C8	H33	1.091549
C8	H32	1.086598
C8	H31	1.091685
C9	H34	1.086302
C9	C11	1.335326
C11	C12	1.500476
C11	C13	1.498894
C12	H37	1.089556
C12	H35	1.093064
C12	H36	1.093177
C13	H39	1.092816
C13	H40	1.087410
C13	H38	1.092925
C14	C15	1.487032
C14	H41	1.089544
C14	H42	1.090808
C15	C16	1.431945
C15	C17	1.353166
C16	C18	1.353206
C16	H43	1.078017
C17	H44	1.077523
C18	C19	1.489298
C19	H46	1.094922
C19	H45	1.094470
C19	C20	1.503924
C20	C21	1.391557
C20	C22	1.389442
C21	H47	1.083603
C21	C23	1.385710
C22	C24	1.387731
C22	H48	1.083528
C23	H49	1.082148
C23	C25	1.387900
C24	C25	1.386047
C24	H50	1.082124
C25	H51	1.081962

Total SCF energy

	Value	Units
Total Energy	-1079.73411996	Eh
Nuclear Repulsion	2050.53267140	Eh
Electronic Energy	-3130.26679136	Eh
One Electron Energy	-5539.39766790	Eh
Two Electron Energy	2409.13087654	Eh
Potential Energy	-2154.63579307	Eh
Kinetic Energy	1074.90167311	Eh
Virial Ratio	2.00449571
Dispersion correction	-0.021916970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.24619	-25.35603	-0.10984
y	15.08386	-14.49331	0.59055
z	-10.61186	10.88680	0.27494
μ [Debye]			1.67913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73411996	Eh
Final Single Point Energy	-1079.75603693
Nuclear Repulsion	2050.5326714	Eh
Dispersion correction	-0.021916970	Eh

Report data

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