Resmethrin_RS_CONF390_gas

Title:	Resmethrin_RS_CONF390_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404898
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_CONF390_gas
O	1.882724	2.089214	-0.361157
O	1.095088	0.272210	-1.397014
O	-2.018785	3.760032	0.862020
C	2.189946	-1.103441	1.212021
C	3.241576	-1.338422	0.169622
C	2.697254	0.065632	0.385040
C	0.793577	-1.640299	1.014668
C	2.631339	-1.116689	2.656083
C	3.003951	-2.133087	-1.050589
C	1.810632	0.770099	-0.565635
C	3.749641	-3.162281	-1.461924
C	3.403672	-3.898631	-2.722766
C	4.962369	-3.693543	-0.757637
C	0.965790	2.923556	-1.076398
C	-0.350536	2.996360	-0.386679
C	-1.371310	1.993483	-0.307821
C	-0.808557	4.037653	0.346069
C	-2.353634	2.511821	0.465159
C	-3.666121	1.984426	0.931379
C	-3.813506	0.518550	0.626234
C	-3.099366	-0.424352	1.360214
C	-4.639971	0.078939	-0.399401
C	-3.210251	-1.775411	1.076092
C	-4.756816	-1.274449	-0.686061
C	-4.042271	-2.204826	0.051071
H	4.242752	-1.436010	0.575528
H	3.364435	0.737205	0.912628
H	0.472210	-1.658545	-0.021889
H	0.740932	-2.661963	1.395111
H	0.070973	-1.039588	1.570673
H	2.621302	-2.134632	3.050605
H	3.642401	-0.725776	2.779183
H	1.965655	-0.512439	3.275471
H	2.150588	-1.858072	-1.656433
H	4.225386	-3.852744	-3.442435
H	2.515180	-3.492489	-3.203829
H	3.224407	-4.958444	-2.523715
H	5.837194	-3.655541	-1.412506
H	4.820136	-4.745091	-0.494143
H	5.212907	-3.162873	0.158452
H	0.858014	2.578117	-2.105492
H	1.436477	3.906309	-1.096491
H	-1.362662	1.019428	-0.766574
H	-0.390889	5.004617	0.577873
H	-4.482539	2.546319	0.466807
H	-3.762163	2.152642	2.008932
H	-2.445022	-0.093912	2.158391
H	-5.197720	0.801449	-0.983189
H	-2.646065	-2.495027	1.655018
H	-5.406113	-1.600045	-1.488063
H	-4.131563	-3.259933	-0.171190

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	1.336814
O1	C14	1.431246
O2	C10	1.204611
O3	C18	1.351907
O3	C17	1.344593
C4	C6	1.519207
C4	C8	1.510072
C4	C5	1.499246
C4	C7	1.508977
C5	H26	1.084729
C5	C6	1.521203
C5	C9	1.475423
C6	H27	1.083739
C6	C10	1.478565
C7	H28	1.085385
C7	H30	1.091857
C7	H29	1.091470
C8	H32	1.090969
C8	H33	1.091739
C8	H31	1.091768
C9	H34	1.082085
C9	C11	1.335848
C11	C12	1.500543
C11	C13	1.499656
C12	H35	1.093272
C12	H36	1.088940
C12	H37	1.093143
C13	H38	1.093442
C13	H39	1.093349
C13	H40	1.087933
C14	H41	1.090861
C14	H42	1.089841
C14	C15	1.487860
C15	C17	1.353142
C15	C16	1.433164
C16	H43	1.076714
C16	C18	1.353194
C17	H44	1.078517
C18	C19	1.489338
C19	H45	1.094573
C19	H46	1.094825
C19	C20	1.504536
C20	C22	1.388607
C20	C21	1.392044
C21	C23	1.385056
C21	H47	1.083717
C22	H48	1.083473
C22	C24	1.388339
C23	H49	1.082270
C23	C25	1.388280
C24	C25	1.385474
C24	H50	1.082038
C25	H51	1.081954

Total SCF energy

	Value	Units
Total Energy	-1079.72996037	Eh
Nuclear Repulsion	2149.19237922	Eh
Electronic Energy	-3228.92233959	Eh
One Electron Energy	-5736.86398882	Eh
Two Electron Energy	2507.94164924	Eh
Potential Energy	-2154.62976337	Eh
Kinetic Energy	1074.89980300	Eh
Virial Ratio	2.00449359
Dispersion correction	-0.024437877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.42580	-16.21653	0.20927
y	-23.16343	23.14020	-0.02323
z	1.31456	-0.86726	0.44731
μ [Debye]			1.25662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72996037	Eh
Final Single Point Energy	-1079.75439825
Nuclear Repulsion	2149.19237922	Eh
Dispersion correction	-0.024437877	Eh

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