Resmethrin_RR_CONF89_gas

Title:	Resmethrin_RR_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409505
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_CONF89_gas
O	1.713347	-2.063559	-0.174926
O	0.845073	-0.976356	-1.928407
O	-2.159672	-2.854633	1.611028
C	1.700007	1.494213	-0.184850
C	2.640780	1.326330	-1.342460
C	2.348301	0.145565	-0.444498
C	2.156606	2.223359	1.056446
C	0.234298	1.711169	-0.476223
C	3.996865	1.905574	-1.359260
C	1.554492	-0.992389	-0.955351
C	4.575607	2.566399	-2.364516
C	5.975125	3.090806	-2.233506
C	3.928088	2.853692	-3.684915
C	0.864843	-3.191502	-0.415725
C	-0.492741	-2.966532	0.150540
C	-1.604358	-2.301790	-0.458258
C	-0.900949	-3.276625	1.403848
C	-2.582490	-2.258252	0.474959
C	-3.920159	-1.610479	0.502082
C	-3.874748	-0.292664	1.240007
C	-3.456557	0.860789	0.584610
C	-4.195201	-0.216202	2.589626
C	-3.364656	2.066679	1.261037
C	-4.102990	0.989100	3.271092
C	-3.688269	2.134192	2.608806
H	2.141717	1.266194	-2.303194
H	3.120237	-0.131465	0.265263
H	2.057510	3.302171	0.923444
H	3.194264	2.019499	1.317195
H	1.541827	1.935465	1.910809
H	-0.388837	1.316773	0.328962
H	-0.085623	1.245463	-1.404903
H	0.035307	2.781990	-0.553251
H	4.583199	1.767795	-0.455365
H	6.003384	4.175166	-2.368184
H	6.411026	2.862942	-1.261553
H	6.627342	2.665901	-3.000895
H	3.902521	3.930201	-3.871689
H	4.504633	2.411942	-4.501322
H	2.908470	2.484823	-3.764293
H	1.360314	-4.021995	0.085951
H	0.818685	-3.417845	-1.481786
H	-1.646051	-1.896332	-1.455183
H	-0.415479	-3.780411	2.224420
H	-4.656262	-2.275844	0.960332
H	-4.242015	-1.451309	-0.528483
H	-3.192088	0.813212	-0.465472
H	-4.517304	-1.107323	3.114757
H	-3.038786	2.954571	0.734864
H	-4.355915	1.033111	4.322398
H	-3.618699	3.074874	3.138943

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	1.431851
O1	C10	1.334805
O2	C10	1.204313
O3	C17	1.343646
O3	C18	1.350962
C4	C6	1.518734
C4	C5	1.501099
C4	C7	1.510282
C4	C8	1.510057
C5	C6	1.511981
C5	C9	1.474711
C5	H26	1.084292
C6	H27	1.084616
C6	C10	1.478527
C7	H30	1.091225
C7	H29	1.089166
C7	H28	1.091487
C8	H32	1.087050
C8	H33	1.091874
C8	H31	1.091865
C9	H34	1.086185
C9	C11	1.334980
C11	C12	1.500272
C11	C13	1.498423
C12	H36	1.089323
C12	H35	1.093057
C12	H37	1.093077
C13	H39	1.092734
C13	H38	1.092891
C13	H40	1.087192
C14	H42	1.090801
C14	H41	1.089444
C14	C15	1.488053
C15	C16	1.431157
C15	C17	1.354095
C16	H43	1.077030
C16	C18	1.352602
C17	H44	1.078341
C18	C19	1.486507
C19	H45	1.092955
C19	H46	1.091325
C19	C20	1.511037
C20	C22	1.389247
C20	C21	1.391001
C21	H47	1.083919
C21	C23	1.385702
C22	C24	1.387679
C22	H48	1.083333
C23	H49	1.082313
C23	C25	1.387719
C24	C25	1.386309
C24	H50	1.082198
C25	H51	1.082020

Total SCF energy

	Value	Units
Total Energy	-1079.73225123	Eh
Nuclear Repulsion	2135.12166563	Eh
Electronic Energy	-3214.85391686	Eh
One Electron Energy	-5708.66027477	Eh
Two Electron Energy	2493.80635791	Eh
Potential Energy	-2154.64713004	Eh
Kinetic Energy	1074.91487881	Eh
Virial Ratio	2.00448163
Dispersion correction	-0.024267187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.94892	-17.75457	0.19435
y	22.02646	-21.84803	0.17844
z	-7.49915	7.86772	0.36856
μ [Debye]			1.15211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73225123	Eh
Final Single Point Energy	-1079.75651842
Nuclear Repulsion	2135.12166563	Eh
Dispersion correction	-0.024267187	Eh

Report data

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