Resmethrin_RR_CONF107_gas

Title:	Resmethrin_RR_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462708
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF107_gas
O	1.725382	-2.488371	-0.856331
O	2.075320	-1.621552	1.176443
O	-2.120089	-2.393727	1.260975
C	3.727706	0.554612	-0.334221
C	2.312108	1.033259	-0.209293
C	2.594080	-0.342690	-0.780899
C	4.586912	1.125656	-1.437516
C	4.505148	0.257238	0.924360
C	1.731888	2.076258	-1.083493
C	2.127277	-1.522606	-0.020749
C	1.326409	3.288384	-0.697853
C	0.728647	4.251934	-1.679471
C	1.430627	3.801630	0.706366
C	0.982238	-3.567233	-0.281095
C	-0.380126	-3.099716	0.082914
C	-1.360380	-2.558695	-0.807921
C	-0.904305	-2.962099	1.321675
C	-2.388703	-2.136276	-0.036591
C	-3.619933	-1.367158	-0.342575
C	-3.524446	0.071046	0.120754
C	-2.412582	0.844216	-0.201976
C	-4.543868	0.648587	0.866165
C	-2.325038	2.163713	0.208327
C	-4.460309	1.971509	1.278801
C	-3.350213	2.733413	0.951146
H	1.925579	1.004989	0.804517
H	2.482114	-0.438060	-1.855645
H	4.039441	1.272750	-2.367852
H	5.427576	0.462968	-1.649747
H	4.991561	2.094968	-1.141188
H	5.028145	1.158380	1.250420
H	5.258920	-0.511474	0.742913
H	3.875051	-0.081342	1.741944
H	1.624111	1.820508	-2.133956
H	0.670624	3.833271	-2.683417
H	-0.282660	4.543051	-1.382209
H	1.312371	5.174339	-1.731865
H	2.034473	4.712067	0.734312
H	0.447363	4.072018	1.100355
H	1.880035	3.089826	1.394954
H	1.500921	-3.988846	0.581661
H	0.950470	-4.326074	-1.062790
H	-1.290633	-2.473277	-1.880737
H	-0.522342	-3.199116	2.301081
H	-4.495847	-1.842442	0.107067
H	-3.774647	-1.399408	-1.423999
H	-1.596114	0.408839	-0.766101
H	-5.411811	0.057902	1.134732
H	-1.446131	2.740209	-0.050949
H	-5.262306	2.403334	1.863254
H	-3.281187	3.762876	1.277610

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	1.338812
O1	C14	1.430770
O2	C10	1.202397
O3	C17	1.343452
O3	C18	1.349856
C4	C6	1.513202
C4	C8	1.508931
C4	C5	1.499542
C4	C7	1.510492
C5	H26	1.085364
C5	C9	1.479435
C5	C6	1.516403
C6	C10	1.479167
C6	H27	1.084763
C7	H28	1.089443
C7	H30	1.091383
C7	H29	1.091290
C8	H33	1.086325
C8	H32	1.091794
C8	H31	1.091741
C9	C11	1.335058
C9	H34	1.086507
C11	C13	1.498704
C11	C12	1.499774
C12	H36	1.093552
C12	H35	1.089290
C12	H37	1.092845
C13	H38	1.092843
C13	H40	1.087560
C13	H39	1.093227
C14	H42	1.089906
C14	H41	1.091392
C14	C15	1.485635
C15	C16	1.430800
C15	C17	1.352121
C16	H43	1.078469
C16	C18	1.353084
C17	H44	1.077640
C18	C19	1.483609
C19	H45	1.093297
C19	H46	1.092911
C19	C20	1.514009
C20	C22	1.388673
C20	C21	1.392188
C21	H47	1.083702
C21	C23	1.384588
C22	C24	1.388299
C22	H48	1.083680
C23	H49	1.082612
C23	C25	1.388280
C24	C25	1.385701
C24	H50	1.082246
C25	H51	1.082191

Total SCF energy

	Value	Units
Total Energy	-1079.73055098	Eh
Nuclear Repulsion	2185.39208273	Eh
Electronic Energy	-3265.12263371	Eh
One Electron Energy	-5809.14313532	Eh
Two Electron Energy	2544.02050161	Eh
Potential Energy	-2154.65149666	Eh
Kinetic Energy	1074.92094568	Eh
Virial Ratio	2.00447438
Dispersion correction	-0.025525610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.79317	-14.79840	-0.00524
y	22.19060	-21.89113	0.29948
z	-4.95258	4.31924	-0.63334
μ [Debye]			1.78077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73055098	Eh
Final Single Point Energy	-1079.75607659
Nuclear Repulsion	2185.39208273	Eh
Dispersion correction	-0.025525610	Eh

Report data

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