Resmethrin_RR_CONF365_gas

Title:	Resmethrin_RR_CONF365_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445538
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_CONF365_gas
O	1.758468	-1.918136	-0.322962
O	2.062821	-0.522251	1.399676
O	-2.587365	-1.167597	-0.775485
C	4.782937	0.102057	-0.022101
C	3.775234	1.136994	-0.385931
C	3.427951	-0.331098	-0.554164
C	5.943950	-0.141683	-0.957628
C	5.142409	-0.091617	1.430709
C	3.925283	2.012668	-1.575834
C	2.370019	-0.907962	0.299780
C	2.928864	2.418283	-2.364397
C	3.178398	3.324702	-3.531725
C	1.499007	2.018652	-2.162237
C	0.629489	-2.512518	0.324723
C	-0.619063	-1.743957	0.073796
C	-1.028298	-0.494927	0.643783
C	-1.611722	-2.091413	-0.778372
C	-2.226547	-0.196880	0.090647
C	-3.178287	0.926151	0.293016
C	-4.437301	0.492041	1.005203
C	-4.417352	0.253072	2.375565
C	-5.622644	0.297024	0.309063
C	-5.560565	-0.162933	3.037846
C	-6.769712	-0.122909	0.968156
C	-6.741980	-0.352756	2.334469
H	3.282808	1.596460	0.467954
H	3.432557	-0.704413	-1.571600
H	5.667497	-0.025178	-2.005507
H	6.334136	-1.152260	-0.827957
H	6.758762	0.555005	-0.749974
H	5.463274	-1.117615	1.620696
H	4.318747	0.131626	2.103426
H	5.974553	0.565638	1.690632
H	4.929118	2.367178	-1.793238
H	4.233718	3.570636	-3.642844
H	2.839330	2.866135	-4.464056
H	2.624466	4.260923	-3.426979
H	1.121885	1.473221	-3.030979
H	1.343481	1.394083	-1.285950
H	0.865873	2.902834	-2.055003
H	0.818102	-2.621354	1.393738
H	0.551210	-3.509614	-0.107885
H	-0.492742	0.091447	1.371376
H	-1.748158	-2.941247	-1.428116
H	-3.433080	1.380759	-0.668483
H	-2.666236	1.696617	0.872450
H	-3.494966	0.389703	2.927807
H	-5.651228	0.473647	-0.759384
H	-5.529666	-0.340113	4.104943
H	-7.686054	-0.270646	0.411859
H	-7.635911	-0.677651	2.850329

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	1.335011
O1	C14	1.430867
O2	C10	1.205369
O3	C18	1.350061
O3	C17	1.343623
C4	C8	1.509101
C4	C6	1.518783
C4	C7	1.510818
C4	C5	1.489608
C5	C9	1.484988
C5	H26	1.087526
C5	C6	1.517960
C6	H27	1.083772
C6	C10	1.476893
C7	H30	1.091977
C7	H28	1.089977
C7	H29	1.091020
C8	H32	1.086648
C8	H31	1.091660
C8	H33	1.091791
C9	H34	1.086566
C9	C11	1.333869
C11	C12	1.498839
C11	C13	1.498354
C12	H35	1.089280
C12	H36	1.092928
C12	H37	1.092850
C13	H38	1.092899
C13	H39	1.087269
C13	H40	1.092765
C14	C15	1.487458
C14	H42	1.089715
C14	H41	1.090969
C15	C17	1.353620
C15	C16	1.432632
C16	C18	1.352994
C16	H43	1.077054
C17	H44	1.078425
C18	C19	1.485921
C19	H46	1.091585
C19	H45	1.093649
C19	C20	1.510225
C20	C21	1.391185
C20	C22	1.388409
C21	H47	1.083714
C21	C23	1.385140
C22	C24	1.387989
C22	H48	1.083324
C23	H49	1.082148
C23	C25	1.387989
C24	H50	1.082116
C24	C25	1.385789
C25	H51	1.082026

Total SCF energy

	Value	Units
Total Energy	-1079.73223589	Eh
Nuclear Repulsion	2087.38127116	Eh
Electronic Energy	-3167.11350705	Eh
One Electron Energy	-5613.13732553	Eh
Two Electron Energy	2446.02381848	Eh
Potential Energy	-2154.65068323	Eh
Kinetic Energy	1074.91844734	Eh
Virial Ratio	2.00447828
Dispersion correction	-0.023298962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.82110	-21.74715	0.07394
y	11.48482	-11.50120	-0.01638
z	-8.00999	7.45119	-0.55880
μ [Debye]			1.43335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73223589	Eh
Final Single Point Energy	-1079.75553485
Nuclear Repulsion	2087.38127116	Eh
Dispersion correction	-0.023298962	Eh

Report data

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