Resmethrin_RR_CONF1134_gas

Title:	Resmethrin_RR_CONF1134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445612
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_CONF1134_gas
O	1.626726	-1.307714	-0.116173
O	1.123050	0.088281	1.559342
O	-2.461068	-2.626715	-1.085422
C	1.798169	1.466958	-1.588723
C	3.074300	0.687664	-1.580360
C	2.348253	0.929241	-0.279013
C	1.854834	2.967035	-1.751745
C	0.566535	0.848218	-2.205814
C	4.384364	1.337716	-1.846439
C	1.637535	-0.117232	0.492164
C	5.529800	1.059771	-1.222878
C	6.805616	1.757486	-1.587112
C	5.647940	0.040936	-0.130896
C	0.836108	-2.348545	0.467154
C	-0.586523	-2.257620	0.042849
C	-1.609598	-1.388465	0.543359
C	-1.170908	-2.976630	-0.944034
C	-2.722035	-1.656828	-0.179646
C	-4.104783	-1.104126	-0.167601
C	-4.299609	-0.125565	0.957408
C	-4.136275	1.238929	0.751470
C	-4.620097	-0.576079	2.233738
C	-4.296180	2.137376	1.796389
C	-4.780909	0.317701	3.280677
C	-4.620027	1.678599	3.063889
H	2.983797	-0.323619	-1.967444
H	2.767590	1.687483	0.373111
H	2.733363	3.404611	-1.277872
H	0.973032	3.432451	-1.308535
H	1.876320	3.241286	-2.808792
H	0.566718	-0.238476	-2.159184
H	0.498743	1.131034	-3.258112
H	-0.339952	1.199713	-1.709530
H	4.401254	2.077456	-2.642321
H	7.227267	2.279297	-0.724250
H	7.563373	1.043171	-1.918363
H	6.661768	2.486932	-2.383177
H	6.386461	-0.719702	-0.396180
H	5.999188	0.502396	0.795693
H	4.709709	-0.466720	0.080660
H	0.926251	-2.329573	1.553902
H	1.281957	-3.274524	0.104843
H	-1.516029	-0.664893	1.336122
H	-0.801328	-3.749902	-1.598846
H	-4.826082	-1.922819	-0.079504
H	-4.316820	-0.619126	-1.125965
H	-3.880442	1.603347	-0.236421
H	-4.742553	-1.638437	2.409015
H	-4.167912	3.197146	1.619140
H	-5.033552	-0.048546	4.267192
H	-4.747168	2.377944	3.879617

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	1.431320
O1	C10	1.336951
O2	C10	1.202414
O3	C17	1.344226
O3	C18	1.352485
C4	C7	1.509973
C4	C5	1.495286
C4	C6	1.518905
C4	C8	1.510153
C5	H26	1.086609
C5	C6	1.509638
C5	C9	1.486484
C6	C10	1.481533
C6	H27	1.084454
C7	H30	1.092256
C7	H29	1.091156
C7	H28	1.089881
C8	H31	1.087694
C8	H33	1.091588
C8	H32	1.091747
C9	H34	1.086705
C9	C11	1.333456
C11	C12	1.499059
C11	C13	1.498134
C12	H36	1.092780
C12	H35	1.092981
C12	H37	1.089267
C13	H40	1.087542
C13	H38	1.092867
C13	H39	1.093109
C14	H42	1.089719
C14	H41	1.090645
C14	C15	1.487340
C15	C16	1.432698
C15	C17	1.353669
C16	H43	1.077397
C16	C18	1.353614
C17	H44	1.078572
C18	C19	1.489166
C19	H45	1.094665
C19	H46	1.094827
C19	C20	1.503723
C20	C21	1.389580
C20	C22	1.390933
C21	H47	1.083596
C21	C23	1.387311
C22	H48	1.083661
C22	C24	1.385924
C23	H49	1.082119
C23	C25	1.386329
C24	H50	1.082209
C24	C25	1.387416
C25	H51	1.081971

Total SCF energy

	Value	Units
Total Energy	-1079.72956648	Eh
Nuclear Repulsion	2125.13161037	Eh
Electronic Energy	-3204.86117685	Eh
One Electron Energy	-5688.63142024	Eh
Two Electron Energy	2483.77024339	Eh
Potential Energy	-2154.63516427	Eh
Kinetic Energy	1074.90559779	Eh
Virial Ratio	2.00448781
Dispersion correction	-0.024594578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.87133	-21.68149	0.18985
y	12.81772	-12.94852	-0.13080
z	-8.47376	7.92185	-0.55191
μ [Debye]			1.52031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72956648	Eh
Final Single Point Energy	-1079.75416106
Nuclear Repulsion	2125.13161037	Eh
Dispersion correction	-0.024594578	Eh

Report data

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