Resmethrin_RR_CONF82_gas

Title:	Resmethrin_RR_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405369
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_CONF82_gas
O	1.707635	-2.073119	-0.066790
O	0.996222	-0.967476	-1.878819
O	-2.324409	-2.744914	1.420106
C	1.794838	1.464141	-0.046984
C	2.778227	1.301699	-1.170048
C	2.434944	0.111421	-0.302409
C	2.205203	2.166173	1.225950
C	0.343284	1.698461	-0.391667
C	4.137939	1.868211	-1.125503
C	1.639671	-1.003098	-0.861306
C	4.807171	2.438175	-2.130461
C	6.191417	2.977301	-1.918788
C	4.285706	2.602211	-3.525989
C	0.840161	-3.173801	-0.361330
C	-0.548670	-2.901019	0.097913
C	-1.589112	-2.204320	-0.595541
C	-1.065325	-3.200434	1.313499
C	-2.638016	-2.135834	0.255828
C	-3.960122	-1.463236	0.169386
C	-3.992212	-0.197655	0.994785
C	-4.629251	-0.158280	2.227837
C	-3.337551	0.943707	0.541948
C	-4.615178	0.998801	2.995096
C	-3.322101	2.100594	1.303491
C	-3.961313	2.131048	2.535624
H	2.314963	1.262692	-2.149422
H	3.173199	-0.189351	0.432926
H	1.546046	1.875461	2.045551
H	2.131243	3.248690	1.107429
H	3.224851	1.938094	1.533439
H	0.062410	1.272251	-1.351540
H	0.148276	2.771956	-0.432999
H	-0.312161	1.272121	0.370598
H	4.644981	1.808688	-0.166825
H	6.234569	4.046622	-2.141475
H	6.536104	2.835525	-0.895099
H	6.910028	2.492519	-2.584491
H	4.270277	3.657957	-3.808296
H	4.941331	2.100243	-4.241763
H	3.281912	2.209864	-3.669890
H	1.267886	-4.014886	0.183168
H	0.866898	-3.410170	-1.425973
H	-1.541349	-1.799293	-1.592373
H	-0.661878	-3.718095	2.169111
H	-4.756374	-2.140978	0.488302
H	-4.151110	-1.231224	-0.880044
H	-5.138609	-1.040770	2.595852
H	-2.827118	0.922770	-0.414121
H	-5.114608	1.013399	3.955055
H	-2.808808	2.979390	0.934874
H	-3.949445	3.033320	3.132762

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	1.432050
O1	C10	1.334474
O2	C10	1.204420
O3	C17	1.343189
O3	C18	1.350878
C4	C6	1.518166
C4	C5	1.501571
C4	C7	1.510500
C4	C8	1.510206
C5	C6	1.512416
C5	H26	1.084116
C5	C9	1.473681
C6	H27	1.084528
C6	C10	1.478843
C7	H28	1.091214
C7	H30	1.089152
C7	H29	1.091495
C8	H31	1.087153
C8	H32	1.091846
C8	H33	1.091981
C9	H34	1.086139
C9	C11	1.335167
C11	C12	1.500533
C11	C13	1.498777
C12	H36	1.089426
C12	H35	1.093114
C12	H37	1.092967
C13	H39	1.092771
C13	H38	1.092948
C13	H40	1.087311
C14	H42	1.090894
C14	H41	1.089427
C14	C15	1.488007
C15	C16	1.431359
C15	C17	1.354338
C16	H43	1.077034
C16	C18	1.352671
C17	H44	1.078339
C18	C19	1.485875
C19	H45	1.093187
C19	H46	1.091609
C19	C20	1.511294
C20	C21	1.388447
C20	C22	1.391528
C21	C23	1.388424
C21	H47	1.083360
C22	H48	1.083996
C22	C24	1.385126
C23	C25	1.385871
C23	H49	1.082204
C24	H50	1.082419
C24	C25	1.388406
C25	H51	1.082039

Total SCF energy

	Value	Units
Total Energy	-1079.73245222	Eh
Nuclear Repulsion	2131.27037213	Eh
Electronic Energy	-3211.00282435	Eh
One Electron Energy	-5700.90220116	Eh
Two Electron Energy	2489.89937681	Eh
Potential Energy	-2154.64444867	Eh
Kinetic Energy	1074.91199645	Eh
Virial Ratio	2.00448451
Dispersion correction	-0.024257545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.03736	-18.85333	0.18403
y	21.15284	-21.00516	0.14769
z	-6.35780	6.73318	0.37537
μ [Debye]			1.12698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73245222	Eh
Final Single Point Energy	-1079.75670977
Nuclear Repulsion	2131.27037213	Eh
Dispersion correction	-0.024257545	Eh

Report data

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