Resmethrin_RS_CONF44_gas

Title:	Resmethrin_RS_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404892
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_RS_CONF44_gas
O	2.021967	2.139806	-0.974774
O	2.337142	1.275560	1.061496
O	-2.269952	2.731507	-0.556813
C	3.893514	-0.995937	-0.382773
C	2.461250	-1.423196	-0.496140
C	2.875755	-0.004409	-0.897945
C	4.543831	-0.843081	0.970222
C	4.844312	-1.532197	-1.428486
C	1.609440	-1.700104	0.675312
C	2.402654	1.172162	-0.137766
C	0.854611	-2.788009	0.859036
C	0.034185	-2.943194	2.105467
C	0.754290	-3.941787	-0.093097
C	1.342331	3.270956	-0.413138
C	-0.093527	2.957966	-0.184911
C	-0.674527	2.198409	0.880563
C	-1.120411	3.250580	-1.017607
C	-1.991898	2.083197	0.594984
C	-3.087004	1.304726	1.225453
C	-3.435131	0.068016	0.425008
C	-4.745224	-0.188840	0.043458
C	-2.440829	-0.833944	0.055044
C	-5.062164	-1.323077	-0.692065
C	-2.754154	-1.965353	-0.679751
C	-4.066948	-2.215014	-1.056785
H	2.246599	-2.037657	-1.363523
H	2.896200	0.164095	-1.968280
H	5.380704	-0.145075	0.912956
H	3.872348	-0.487360	1.744266
H	4.940834	-1.808788	1.288052
H	5.699052	-0.865844	-1.557900
H	5.226740	-2.510743	-1.132460
H	4.363308	-1.645861	-2.401163
H	1.607972	-0.957674	1.463235
H	-1.031223	-3.008012	1.868472
H	0.172741	-2.109416	2.792638
H	0.292717	-3.862567	2.637310
H	1.202337	-4.836862	0.346253
H	1.244948	-3.769749	-1.048507
H	-0.290069	-4.191328	-0.295051
H	1.450545	4.059213	-1.157402
H	1.834552	3.597987	0.503400
H	-0.164243	1.778394	1.730968
H	-1.173537	3.802936	-1.942290
H	-3.978198	1.924361	1.354885
H	-2.760834	1.019600	2.228521
H	-5.528461	0.508493	0.316267
H	-1.407975	-0.646933	0.326926
H	-6.088206	-1.503705	-0.985053
H	-1.965269	-2.648601	-0.966968
H	-4.309980	-3.096391	-1.635621

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	1.334856
O1	C14	1.434169
O2	C10	1.205493
O3	C18	1.350650
O3	C17	1.342837
C4	C5	1.498927
C4	C8	1.511657
C4	C6	1.511411
C4	C7	1.508931
C5	H26	1.084431
C5	C9	1.474638
C5	C6	1.531737
C6	C10	1.478518
C6	H27	1.083711
C7	H29	1.084699
C7	H28	1.091260
C7	H30	1.091429
C8	H33	1.091048
C8	H32	1.091529
C8	H31	1.091492
C9	H34	1.082602
C9	C11	1.336809
C11	C13	1.499275
C11	C12	1.500257
C12	H37	1.093134
C12	H35	1.093372
C12	H36	1.089306
C13	H38	1.093130
C13	H39	1.087727
C13	H40	1.092585
C14	H41	1.089490
C14	H42	1.090538
C14	C15	1.487191
C15	C17	1.354067
C15	C16	1.431685
C16	C18	1.352884
C16	H43	1.077029
C17	H44	1.078405
C18	C19	1.484172
C19	H46	1.092625
C19	H45	1.093127
C19	C20	1.513723
C20	C21	1.388488
C20	C22	1.392495
C21	H47	1.083586
C21	C23	1.388502
C22	H48	1.084288
C22	C24	1.384985
C23	C25	1.385290
C23	H49	1.082234
C24	C25	1.388493
C24	H50	1.082433
C25	H51	1.082100

Total SCF energy

	Value	Units
Total Energy	-1079.72986835	Eh
Nuclear Repulsion	2199.86337562	Eh
Electronic Energy	-3279.59324396	Eh
One Electron Energy	-5838.09910412	Eh
Two Electron Energy	2558.50586016	Eh
Potential Energy	-2154.63722952	Eh
Kinetic Energy	1074.90736117	Eh
Virial Ratio	2.00448644
Dispersion correction	-0.026311377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.84629	-12.78025	0.06604
y	-21.61060	21.32890	-0.28170
z	2.87707	-3.31277	-0.43570
μ [Debye]			1.32941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72986835	Eh
Final Single Point Energy	-1079.75617973
Nuclear Repulsion	2199.86337562	Eh
Dispersion correction	-0.026311377	Eh

Report data

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