Resmethrin_RR_CONF38_gas

Title:	Resmethrin_RR_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416387
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_CONF38_gas
O	1.826075	-2.233906	0.256020
O	1.345199	-1.481777	-1.797207
O	-2.479414	-2.493821	-0.304281
C	1.284370	1.189895	-0.092735
C	2.419286	1.189615	-1.078587
C	2.240798	0.010442	-0.156592
C	1.364781	2.048767	1.146514
C	-0.125058	1.062660	-0.620805
C	3.604141	2.055786	-0.932857
C	1.767181	-1.285107	-0.688382
C	4.195164	2.774803	-1.890187
C	5.413850	3.597330	-1.591411
C	3.736273	2.843551	-3.315125
C	1.045908	-3.409919	0.021983
C	-0.395502	-3.077857	0.174537
C	-1.052791	-2.659820	1.375466
C	-1.316724	-2.945770	-0.806609
C	-2.310755	-2.310165	1.022840
C	-3.430924	-1.679549	1.770360
C	-3.458887	-0.185214	1.545809
C	-2.820290	0.673401	2.433669
C	-4.073665	0.353513	0.420994
C	-2.798711	2.041457	2.207566
C	-4.052721	1.720817	0.190730
C	-3.415785	2.569711	1.083753
H	2.108734	0.986467	-2.097370
H	2.920814	-0.069626	0.685102
H	2.360585	2.074315	1.587382
H	0.676256	1.675390	1.906637
H	1.079458	3.076989	0.917079
H	-0.781713	0.593163	0.115083
H	-0.182725	0.484595	-1.539890
H	-0.529650	2.055245	-0.826742
H	4.042622	2.098271	0.060201
H	5.246077	4.651715	-1.825453
H	5.709468	3.530202	-0.545004
H	6.263125	3.275739	-2.199840
H	2.858561	2.236978	-3.521998
H	3.496962	3.873178	-3.590735
H	4.529927	2.518483	-3.991696
H	1.376862	-4.119902	0.779361
H	1.255843	-3.836555	-0.960127
H	-0.627600	-2.605390	2.364892
H	-1.274380	-3.112777	-1.870191
H	-3.302225	-1.895759	2.832026
H	-4.383788	-2.125461	1.473752
H	-2.332807	0.267941	3.312667
H	-4.570319	-0.301486	-0.284410
H	-2.300714	2.695485	2.911493
H	-4.536341	2.124228	-0.689291
H	-3.402188	3.636818	0.905605

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	1.430539
O1	C10	1.339994
O2	C10	1.202598
O3	C17	1.344782
O3	C18	1.350343
C4	C7	1.509922
C4	C5	1.503309
C4	C6	1.519849
C4	C8	1.510475
C5	C9	1.474914
C5	H26	1.084265
C5	C6	1.507442
C6	C10	1.478364
C6	H27	1.085026
C7	H29	1.091450
C7	H30	1.091462
C7	H28	1.089331
C8	H33	1.091481
C8	H32	1.087291
C8	H31	1.092316
C9	H34	1.086386
C9	C11	1.335206
C11	C13	1.498585
C11	C12	1.500338
C12	H35	1.093001
C12	H36	1.089433
C12	H37	1.093103
C13	H39	1.092411
C13	H38	1.086787
C13	H40	1.092385
C14	H41	1.089600
C14	H42	1.091160
C14	C15	1.487011
C15	C16	1.431438
C15	C17	1.352311
C16	H43	1.078292
C16	C18	1.352434
C17	H44	1.077447
C18	C19	1.487024
C19	H45	1.091075
C19	C20	1.511371
C19	H46	1.093052
C20	C22	1.390463
C20	C21	1.390439
C21	H47	1.083824
C21	C23	1.386782
C22	C24	1.386716
C22	H48	1.083182
C23	H49	1.082251
C23	C25	1.386646
C24	H50	1.082158
C24	C25	1.387011
C25	H51	1.081961

Total SCF energy

	Value	Units
Total Energy	-1079.73078300	Eh
Nuclear Repulsion	2189.51192273	Eh
Electronic Energy	-3269.24270573	Eh
One Electron Energy	-5817.51179432	Eh
Two Electron Energy	2548.26908860	Eh
Potential Energy	-2154.64745943	Eh
Kinetic Energy	1074.91667643	Eh
Virial Ratio	2.00447859
Dispersion correction	-0.026807670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.68907	-14.81402	-0.12495
y	21.96254	-21.68828	0.27426
z	-3.36225	4.02070	0.65845
μ [Debye]			1.84064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.730783	Eh
Final Single Point Energy	-1079.75759067
Nuclear Repulsion	2189.51192273	Eh
Dispersion correction	-0.026807670	Eh

Report data

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