Resmethrin_RR_CONF645_gas

Title:	Resmethrin_RR_CONF645_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445504
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_CONF645_gas
O	1.488302	-2.173431	-0.789725
O	2.071545	-1.347820	1.205918
O	-2.243786	-2.005934	1.540222
C	4.117881	0.294258	-0.505729
C	2.935910	1.147717	-0.161971
C	2.710817	-0.202572	-0.794156
C	4.939956	0.663706	-1.716123
C	4.937491	-0.309276	0.608193
C	2.592297	2.378519	-0.919530
C	2.073892	-1.273290	0.003888
C	3.103600	3.586253	-0.679231
C	2.679542	4.786904	-1.469099
C	4.121229	3.847072	0.389129
C	0.765073	-3.228792	-0.147061
C	-0.586600	-2.787906	0.290302
C	-1.775919	-2.707197	-0.501818
C	-0.943051	-2.341421	1.518091
C	-2.748606	-2.228427	0.308673
C	-4.180355	-1.904417	0.081907
C	-4.481503	-0.429764	0.211864
C	-5.297712	0.047679	1.228179
C	-3.939710	0.477718	-0.693673
C	-5.576038	1.403496	1.336464
C	-4.215832	1.830695	-0.590422
C	-5.038584	2.298506	0.425626
H	2.696777	1.172059	0.898168
H	2.436415	-0.205118	-1.843798
H	4.333953	1.066105	-2.526893
H	5.477942	-0.206629	-2.096456
H	5.678390	1.424563	-1.454976
H	5.394791	-1.249058	0.291573
H	4.354832	-0.506002	1.504369
H	5.747320	0.372607	0.876551
H	1.855191	2.278807	-1.711254
H	2.242713	5.550337	-0.820296
H	3.534421	5.252740	-1.965779
H	1.943244	4.535832	-2.231580
H	3.730270	4.541443	1.137207
H	4.434777	2.941655	0.905263
H	5.013036	4.317789	-0.032206
H	1.336950	-3.625608	0.692560
H	0.688853	-4.010404	-0.902337
H	-1.888000	-2.976518	-1.540228
H	-0.384343	-2.203084	2.428826
H	-4.809768	-2.470397	0.774731
H	-4.442461	-2.250585	-0.920474
H	-5.720128	-0.645607	1.945866
H	-3.289099	0.119763	-1.483295
H	-6.213243	1.759089	2.135762
H	-3.788805	2.522946	-1.304537
H	-5.256811	3.355208	0.506519

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	1.431735
O1	C10	1.335287
O2	C10	1.204341
O3	C17	1.343485
O3	C18	1.349466
C4	C5	1.497871
C4	C6	1.519822
C4	C7	1.509090
C4	C8	1.508919
C5	H26	1.087047
C5	C9	1.485543
C5	C6	1.507848
C6	C10	1.479522
C6	H27	1.084920
C7	H28	1.089272
C7	H29	1.091588
C7	H30	1.091964
C8	H33	1.092155
C8	H31	1.092045
C8	H32	1.086887
C9	H34	1.086322
C9	C11	1.333340
C11	C13	1.498329
C11	C12	1.498426
C12	H36	1.092937
C12	H37	1.089288
C12	H35	1.092975
C13	H40	1.092894
C13	H39	1.088341
C13	H38	1.092987
C14	C15	1.487510
C14	H42	1.089573
C14	H41	1.090628
C15	C17	1.354205
C15	C16	1.431240
C16	H43	1.078606
C16	C18	1.353601
C17	H44	1.077372
C18	C19	1.485365
C19	C20	1.510689
C19	H46	1.092382
C19	H45	1.093846
C20	C22	1.391783
C20	C21	1.388181
C21	C23	1.388319
C21	H47	1.083585
C22	H48	1.083942
C22	C24	1.384721
C23	C25	1.385469
C23	H49	1.082291
C24	C25	1.388568
C24	H50	1.082370
C25	H51	1.082029

Total SCF energy

	Value	Units
Total Energy	-1079.73239585	Eh
Nuclear Repulsion	2079.91603173	Eh
Electronic Energy	-3159.64842758	Eh
One Electron Energy	-5598.33238041	Eh
Two Electron Energy	2438.68395283	Eh
Potential Energy	-2154.64347222	Eh
Kinetic Energy	1074.91107638	Eh
Virial Ratio	2.00448532
Dispersion correction	-0.022600850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.52773	-23.46670	0.06103
y	19.71774	-19.54093	0.17681
z	-6.52036	5.87156	-0.64880
μ [Debye]			1.71628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73239585	Eh
Final Single Point Energy	-1079.7549967
Nuclear Repulsion	2079.91603173	Eh
Dispersion correction	-0.022600850	Eh

Report data

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