Resmethrin_RR_CONF134_gas

Title:	Resmethrin_RR_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409633
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_CONF134_gas
O	1.688143	-2.003677	-0.592481
O	2.489366	-1.172077	1.324391
O	-1.759791	-0.267465	1.570266
C	4.860241	-0.186257	-0.478559
C	3.869241	0.915253	-0.314185
C	3.395428	-0.451886	-0.771572
C	5.761401	-0.172961	-1.690939
C	5.520289	-0.770976	0.745814
C	3.807678	2.074252	-1.240929
C	2.512179	-1.228143	0.122155
C	2.689803	2.638146	-1.701425
C	2.737120	3.817085	-2.625691
C	1.313071	2.161521	-1.350546
C	0.620450	-2.635272	0.116879
C	-0.449988	-1.656695	0.443410
C	-1.321884	-0.985886	-0.473357
C	-0.765328	-1.166886	1.663790
C	-2.093254	-0.156487	0.267315
C	-3.190758	0.784334	-0.079217
C	-4.518662	0.363259	0.502184
C	-5.306813	-0.576526	-0.153170
C	-4.960341	0.878183	1.714668
C	-6.514636	-0.988312	0.387082
C	-6.167913	0.467292	2.260046
C	-6.949104	-0.466666	1.597314
H	3.613652	1.133208	0.720365
H	3.146739	-0.536820	-1.823069
H	6.644543	0.442580	-1.507459
H	5.262955	0.219721	-2.577206
H	6.105928	-1.181831	-1.923428
H	5.794833	-1.814251	0.579506
H	4.886666	-0.728771	1.627520
H	6.437697	-0.221353	0.964835
H	4.759831	2.503520	-1.541093
H	2.241381	4.683996	-2.182040
H	3.758106	4.104950	-2.873232
H	2.211801	3.603674	-3.560054
H	0.710605	2.986174	-0.962546
H	0.792259	1.790817	-2.237140
H	1.304117	1.370265	-0.605188
H	0.987354	-3.128465	1.018532
H	0.254261	-3.403987	-0.563382
H	-1.361966	-1.110463	-1.543770
H	-0.359871	-1.350525	2.645114
H	-3.255064	0.834319	-1.167671
H	-2.939668	1.793332	0.260945
H	-4.970019	-0.992405	-1.095603
H	-4.353607	1.606614	2.238787
H	-7.118644	-1.717150	-0.137369
H	-6.498070	0.877955	3.205265
H	-7.892130	-0.786177	2.020752

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	1.338355
O1	C14	1.429011
O2	C10	1.203759
O3	C18	1.349517
O3	C17	1.344121
C4	C7	1.510672
C4	C6	1.517265
C4	C8	1.508857
C4	C5	1.490780
C5	H26	1.087715
C5	C9	1.485235
C5	C6	1.517488
C6	C10	1.476974
C6	H27	1.083839
C7	H29	1.090008
C7	H30	1.091132
C7	H28	1.092014
C8	H33	1.091647
C8	H31	1.091538
C8	H32	1.086584
C9	H34	1.086722
C9	C11	1.334046
C11	C12	1.498801
C11	C13	1.498559
C12	H36	1.089291
C12	H37	1.092949
C12	H35	1.092757
C13	H40	1.087072
C13	H38	1.092503
C13	H39	1.093030
C14	H41	1.091254
C14	C15	1.486631
C14	H42	1.089850
C15	C17	1.352287
C15	C16	1.432009
C16	H43	1.078383
C16	C18	1.353333
C17	H44	1.077551
C18	C19	1.486521
C19	C20	1.509523
C19	H45	1.091497
C19	H46	1.093999
C20	C22	1.389368
C20	C21	1.390635
C21	H47	1.083774
C21	C23	1.385740
C22	H48	1.083254
C22	C24	1.387263
C23	C25	1.387638
C23	H49	1.082164
C24	C25	1.386272
C24	H50	1.082168
C25	H51	1.081982

Total SCF energy

	Value	Units
Total Energy	-1079.73121549	Eh
Nuclear Repulsion	2100.77717511	Eh
Electronic Energy	-3180.50839060	Eh
One Electron Energy	-5639.94427285	Eh
Two Electron Energy	2459.43588224	Eh
Potential Energy	-2154.65384754	Eh
Kinetic Energy	1074.92263205	Eh
Virial Ratio	2.00447342
Dispersion correction	-0.023906664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.16022	-19.36632	-0.20610
y	11.12403	-10.99023	0.13380
z	-11.24251	10.48307	-0.75944
μ [Debye]			2.02886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73121549	Eh
Final Single Point Energy	-1079.75512215
Nuclear Repulsion	2100.77717511	Eh
Dispersion correction	-0.023906664	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License