Resmethrin_RR_CONF67_gas

Title:	Resmethrin_RR_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445501
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_CONF67_gas
O	1.744291	-2.055657	-0.057106
O	1.158570	-1.244471	-2.060135
O	-2.586335	-2.353931	-0.350719
C	1.085456	1.360983	-0.258169
C	2.168224	1.435601	-1.284692
C	2.078067	0.214277	-0.405085
C	1.213522	2.170798	1.009396
C	-0.346539	1.198260	-0.709323
C	3.315585	2.370903	-1.155944
C	1.618336	-1.073732	-0.961445
C	4.553642	2.132458	-1.590917
C	5.644516	3.148966	-1.439209
C	4.956755	0.856138	-2.263997
C	0.965202	-3.232060	-0.289546
C	-0.466978	-2.922879	-0.034566
C	-1.044555	-2.550975	1.220829
C	-1.455228	-2.774101	-0.945734
C	-2.328295	-2.209157	0.967225
C	-3.398067	-1.614840	1.812832
C	-3.416851	-0.109803	1.676913
C	-2.696402	0.687159	2.559653
C	-4.099346	0.500601	0.630384
C	-2.659774	2.064695	2.404433
C	-4.063540	1.877620	0.470971
C	-3.342153	2.664317	1.356477
H	1.828148	1.259911	-2.302663
H	2.799826	0.131573	0.400125
H	0.624579	1.716504	1.807968
H	0.833227	3.183565	0.858625
H	2.244068	2.250225	1.356082
H	-0.943483	0.686418	0.048579
H	-0.436319	0.644438	-1.640832
H	-0.796071	2.181065	-0.863420
H	3.110964	3.333588	-0.695801
H	6.048218	3.441868	-2.411717
H	5.297392	4.050461	-0.935501
H	6.481606	2.743511	-0.865088
H	4.136912	0.147657	-2.359700
H	5.342012	1.056608	-3.266997
H	5.765376	0.365869	-1.715727
H	1.348292	-3.966233	0.418741
H	1.118402	-3.618959	-1.298215
H	-0.551559	-2.519460	2.179397
H	-1.484948	-2.907699	-2.014468
H	-3.214410	-1.894936	2.851313
H	-4.370843	-2.033590	1.543246
H	-2.155714	0.225979	3.378117
H	-4.659984	-0.106461	-0.069929
H	-2.096721	2.670187	3.102860
H	-4.599777	2.337270	-0.348939
H	-3.314916	3.738848	1.232589

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	1.340847
O1	C14	1.430011
O2	C10	1.203186
O3	C18	1.350748
O3	C17	1.345358
C4	C7	1.509610
C4	C5	1.493889
C4	C6	1.523744
C4	C8	1.510175
C5	H26	1.087559
C5	C9	1.485868
C5	C6	1.507803
C6	C10	1.476434
C6	H27	1.084499
C7	H28	1.091308
C7	H30	1.090195
C7	H29	1.092270
C8	H33	1.091664
C8	H32	1.087423
C8	H31	1.092126
C9	C11	1.333733
C9	H34	1.086445
C11	C12	1.498769
C11	C13	1.498175
C12	H37	1.093036
C12	H36	1.089454
C12	H35	1.092950
C13	H39	1.092987
C13	H40	1.093084
C13	H38	1.087772
C14	H41	1.089696
C14	H42	1.091134
C14	C15	1.487194
C15	C16	1.431057
C15	C17	1.352405
C16	H43	1.078374
C16	C18	1.352458
C17	H44	1.077462
C18	C19	1.487507
C19	H45	1.091158
C19	C20	1.511279
C19	H46	1.092850
C20	C22	1.390545
C20	C21	1.390477
C21	H47	1.083934
C21	C23	1.386737
C22	C24	1.386678
C22	H48	1.083179
C23	H49	1.082335
C23	C25	1.386867
C24	H50	1.082165
C24	C25	1.386871
C25	H51	1.081992

Total SCF energy

	Value	Units
Total Energy	-1079.72940956	Eh
Nuclear Repulsion	2207.30664412	Eh
Electronic Energy	-3287.03605368	Eh
One Electron Energy	-5853.15950279	Eh
Two Electron Energy	2566.12344911	Eh
Potential Energy	-2154.64470654	Eh
Kinetic Energy	1074.91529698	Eh
Virial Ratio	2.00447860
Dispersion correction	-0.028024300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.01302	-16.98889	0.02414
y	17.61994	-17.47251	0.14743
z	-0.98268	1.71831	0.73563
μ [Debye]			1.90799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72940956	Eh
Final Single Point Energy	-1079.75743386
Nuclear Repulsion	2207.30664412	Eh
Dispersion correction	-0.028024300	Eh

Report data

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