Resmethrin_RS_CONF50_gas

Title:	Resmethrin_RS_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404887
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_CONF50_gas
O	1.656728	1.304260	-1.375966
O	2.805560	1.561268	0.522449
O	-1.249421	1.167767	1.909936
C	4.719686	-0.632511	-0.455524
C	3.493473	-1.418772	-0.130161
C	3.397467	-0.175910	-1.022666
C	5.446918	0.147463	0.613272
C	5.664133	-1.238199	-1.469835
C	2.885461	-1.443766	1.223173
C	2.631170	0.982011	-0.516870
C	1.604598	-1.721020	1.470673
C	1.067660	-1.758468	2.869037
C	0.596769	-1.994011	0.396323
C	0.735519	2.311567	-0.948073
C	-0.265476	1.781108	0.019399
C	-1.530680	1.181711	-0.283159
C	-0.156603	1.737046	1.368304
C	-2.084345	0.831033	0.901335
C	-3.367047	0.173298	1.274507
C	-4.208491	-0.115845	0.062190
C	-5.101204	0.833945	-0.422266
C	-4.085892	-1.324263	-0.613689
C	-5.861370	0.579758	-1.553706
C	-4.845019	-1.583380	-1.745286
C	-5.735780	-0.631391	-2.218054
H	3.376895	-2.342395	-0.691021
H	3.235531	-0.378513	-2.075367
H	5.991680	0.981959	0.168963
H	4.795779	0.557487	1.377558
H	6.179538	-0.501481	1.097298
H	5.134866	-1.806428	-2.235913
H	6.245074	-0.463811	-1.973622
H	6.366128	-1.917121	-0.982729
H	3.539831	-1.236865	2.063305
H	0.653230	-2.742143	3.105719
H	0.255037	-1.038819	2.993188
H	1.834447	-1.531635	3.608740
H	-0.198037	-1.244151	0.419437
H	0.119277	-2.965862	0.548417
H	1.022523	-1.980103	-0.604866
H	0.241696	2.640761	-1.861426
H	1.271133	3.164104	-0.528407
H	-1.967723	1.035271	-1.257719
H	0.621486	2.046018	2.045821
H	-3.920864	0.810683	1.970917
H	-3.161934	-0.755500	1.816755
H	-5.201170	1.782496	0.091826
H	-3.389452	-2.070714	-0.250078
H	-6.554794	1.327792	-1.915226
H	-4.742903	-2.531288	-2.257109
H	-6.331506	-0.833160	-3.098432

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	1.338442
O1	C14	1.430519
O2	C10	1.202553
O3	C18	1.351948
O3	C17	1.345992
C4	C7	1.509818
C4	C6	1.509436
C4	C5	1.492537
C4	C8	1.512503
C5	C9	1.483852
C5	H26	1.086846
C5	C6	1.533130
C6	C10	1.477776
C6	H27	1.084182
C7	H28	1.091128
C7	H30	1.091852
C7	H29	1.084544
C8	H31	1.090818
C8	H33	1.091331
C8	H32	1.091316
C9	C11	1.333693
C9	H34	1.084818
C11	C12	1.498375
C11	C13	1.498156
C12	H35	1.093338
C12	H37	1.089301
C12	H36	1.092549
C13	H39	1.093447
C13	H38	1.092951
C13	H40	1.088044
C14	H42	1.090789
C14	C15	1.489758
C14	H41	1.089240
C15	C17	1.354009
C15	C16	1.432327
C16	H43	1.078062
C16	C18	1.353716
C17	H44	1.076994
C18	C19	1.489026
C19	H45	1.094513
C19	C20	1.503777
C19	H46	1.094884
C20	C22	1.390006
C20	C21	1.390588
C21	C23	1.386586
C21	H47	1.083528
C22	H48	1.083712
C22	C24	1.387057
C23	H49	1.082168
C23	C25	1.387088
C24	H50	1.082091
C24	C25	1.386812
C25	H51	1.081973

Total SCF energy

	Value	Units
Total Energy	-1079.72938167	Eh
Nuclear Repulsion	2184.90241115	Eh
Electronic Energy	-3264.63179283	Eh
One Electron Energy	-5808.25314410	Eh
Two Electron Energy	2543.62135127	Eh
Potential Energy	-2154.64071083	Eh
Kinetic Energy	1074.91132916	Eh
Virial Ratio	2.00448228
Dispersion correction	-0.027278541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.01216	-14.49096	-0.47880
y	-11.96183	11.61567	-0.34616
z	1.18343	-1.72379	-0.54036
μ [Debye]			2.03513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72938167	Eh
Final Single Point Energy	-1079.75666021
Nuclear Repulsion	2184.90241115	Eh
Dispersion correction	-0.027278541	Eh

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