Resmethrin_RS_CONF37_gas

Title:	Resmethrin_RS_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445007
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_CONF37_gas
O	1.686106	1.135051	-1.548611
O	2.755760	1.486457	0.382253
O	-1.378187	2.007622	1.525383
C	4.475907	-0.984097	-0.262573
C	3.181407	-1.578455	0.178711
C	3.197362	-0.491647	-0.901341
C	5.292958	-0.119134	0.666614
C	5.337425	-1.837051	-1.167007
C	2.580435	-1.313326	1.508817
C	2.563121	0.806857	-0.590439
C	1.278156	-1.414123	1.775875
C	0.732065	-1.112014	3.137214
C	0.254644	-1.781330	0.745866
C	0.900175	2.307779	-1.324579
C	-0.202979	2.066323	-0.354683
C	-1.448929	1.405356	-0.602138
C	-0.222419	2.397984	0.956959
C	-2.120875	1.399741	0.573473
C	-3.456369	0.880880	0.981269
C	-4.034203	-0.020603	-0.075329
C	-3.608734	-1.341769	-0.176730
C	-4.967498	0.452816	-0.989082
C	-4.106587	-2.172165	-1.167434
C	-5.468830	-0.375539	-1.983816
C	-5.039267	-1.690080	-2.075567
H	2.966270	-2.564262	-0.225742
H	3.008252	-0.839031	-1.910793
H	5.955732	-0.751881	1.260225
H	5.920774	0.565054	0.093735
H	4.695750	0.480622	1.344855
H	4.740885	-2.464248	-1.830934
H	5.983027	-1.216332	-1.790471
H	5.977444	-2.496697	-0.578571
H	3.250451	-1.012580	2.306965
H	0.205402	-1.973879	3.555101
H	0.008252	-0.294223	3.087565
H	1.514580	-0.823735	3.837841
H	-0.407385	-0.933789	0.548664
H	-0.376036	-2.602227	1.097439
H	0.688649	-2.077069	-0.206863
H	0.497976	2.560831	-2.305276
H	1.530940	3.135454	-0.996142
H	-1.792291	0.984478	-1.533522
H	0.501314	2.876876	1.595421
H	-4.139540	1.713213	1.178832
H	-3.362405	0.338022	1.926869
H	-2.876017	-1.721659	0.525482
H	-5.305990	1.480100	-0.923700
H	-3.766253	-3.197451	-1.231064
H	-6.196218	0.008104	-2.687222
H	-5.429787	-2.337444	-2.849686

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	1.339761
O1	C14	1.429395
O2	C10	1.202121
O3	C18	1.351753
O3	C17	1.345841
C4	C8	1.512529
C4	C5	1.491215
C4	C6	1.511691
C4	C7	1.509676
C5	C9	1.483456
C5	H26	1.087052
C5	C6	1.532292
C6	H27	1.084173
C6	C10	1.478186
C7	H30	1.084608
C7	H28	1.091793
C7	H29	1.091080
C8	H32	1.091238
C8	H33	1.091336
C8	H31	1.090887
C9	H34	1.084624
C9	C11	1.333196
C11	C12	1.497574
C11	C13	1.497777
C12	H37	1.089180
C12	H36	1.093230
C12	H35	1.093076
C13	H38	1.093388
C13	H39	1.093267
C13	H40	1.087895
C14	H41	1.089755
C14	H42	1.091229
C14	C15	1.488606
C15	C16	1.431958
C15	C17	1.353064
C16	C18	1.354106
C16	H43	1.078198
C17	H44	1.077386
C18	C19	1.489650
C19	C20	1.504315
C19	H46	1.094387
C19	H45	1.094775
C20	C22	1.389284
C20	C21	1.391684
C21	H47	1.083648
C21	C23	1.385247
C22	H48	1.083589
C22	C24	1.388165
C23	H49	1.082168
C23	C25	1.388166
C24	C25	1.385987
C24	H50	1.082153
C25	H51	1.082056

Total SCF energy

	Value	Units
Total Energy	-1079.72882231	Eh
Nuclear Repulsion	2201.49508871	Eh
Electronic Energy	-3281.22391102	Eh
One Electron Energy	-5841.45524303	Eh
Two Electron Energy	2560.23133201	Eh
Potential Energy	-2154.64313036	Eh
Kinetic Energy	1074.91430804	Eh
Virial Ratio	2.00447897
Dispersion correction	-0.027620566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.67801	-13.09988	-0.42187
y	-12.75653	12.39251	-0.36402
z	3.43064	-3.94485	-0.51421
μ [Debye]			1.92724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72882231	Eh
Final Single Point Energy	-1079.75644288
Nuclear Repulsion	2201.49508871	Eh
Dispersion correction	-0.027620566	Eh

Report data

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