Resmethrin_RR_CONF258_gas

Title:	Resmethrin_RR_CONF258_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409607
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_CONF258_gas
O	1.250579	-0.643590	1.225989
O	2.023153	-1.700807	-0.588330
O	-2.269952	-2.641294	-0.548268
C	2.433749	1.235811	-1.614882
C	3.740076	0.663762	-1.152161
C	2.542862	0.607847	-0.236199
C	2.277284	2.736929	-1.641325
C	1.688643	0.541986	-2.727864
C	4.896388	1.522131	-0.797631
C	1.928730	-0.701646	0.077272
C	5.934789	1.779206	-1.594291
C	7.069404	2.648307	-1.141913
C	6.062489	1.236074	-2.985262
C	0.555638	-1.827908	1.629424
C	-0.737887	-1.984552	0.913174
C	-1.972366	-1.318478	1.199359
C	-0.987540	-2.766816	-0.162335
C	-2.865589	-1.756978	0.282101
C	-4.304894	-1.461661	0.038732
C	-4.812325	-0.406324	0.982313
C	-4.537432	0.937275	0.746571
C	-5.530185	-0.751027	2.120871
C	-4.971307	1.913877	1.628720
C	-5.969021	0.223732	3.005673
C	-5.689881	1.559392	2.761937
H	3.987254	-0.295194	-1.598349
H	2.529348	1.314841	0.586743
H	2.686518	3.145276	-2.567350
H	2.792723	3.227577	-0.816574
H	1.223066	3.014551	-1.590272
H	2.022379	0.936767	-3.689688
H	0.614815	0.724402	-2.652482
H	1.844384	-0.533600	-2.735950
H	4.889491	1.968273	0.192918
H	6.924014	3.017770	-0.127466
H	8.017140	2.104605	-1.167304
H	7.189240	3.512104	-1.800734
H	6.180188	2.049939	-3.705077
H	6.953266	0.609716	-3.079426
H	5.202592	0.645555	-3.294665
H	0.387488	-1.697377	2.698039
H	1.187231	-2.706575	1.491323
H	-2.163726	-0.608587	1.987794
H	-0.361838	-3.426224	-0.741014
H	-4.895760	-2.376517	0.147706
H	-4.443407	-1.136523	-0.997561
H	-3.972378	1.219140	-0.134031
H	-5.747566	-1.793746	2.319650
H	-4.749686	2.954466	1.430874
H	-6.529854	-0.062049	3.885881
H	-6.031070	2.321384	3.450111

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	1.335219
O1	C14	1.431192
O2	C10	1.204269
O3	C17	1.345095
O3	C18	1.351411
C4	C8	1.508411
C4	C5	1.499280
C4	C6	1.518885
C4	C7	1.509482
C5	H26	1.086176
C5	C6	1.508454
C5	C9	1.483087
C6	C10	1.479930
C6	H27	1.085015
C7	H30	1.091355
C7	H28	1.091669
C7	H29	1.089324
C8	H31	1.091942
C8	H33	1.086833
C8	H32	1.091817
C9	H34	1.086406
C9	C11	1.333803
C11	C13	1.498699
C11	C12	1.499111
C12	H35	1.089378
C12	H37	1.092955
C12	H36	1.092914
C13	H38	1.092869
C13	H40	1.088056
C13	H39	1.093012
C14	C15	1.486862
C14	H41	1.089610
C14	H42	1.090888
C15	C16	1.431606
C15	C17	1.353138
C16	C18	1.353326
C16	H43	1.078051
C17	H44	1.077586
C18	C19	1.489308
C19	H46	1.094899
C19	H45	1.094513
C19	C20	1.503851
C20	C21	1.391545
C20	C22	1.389409
C21	H47	1.083602
C21	C23	1.385708
C22	C24	1.387662
C22	H48	1.083527
C23	H49	1.082167
C23	C25	1.387872
C24	C25	1.386115
C24	H50	1.082114
C25	H51	1.081954

Total SCF energy

	Value	Units
Total Energy	-1079.73344413	Eh
Nuclear Repulsion	2059.37390203	Eh
Electronic Energy	-3139.10734616	Eh
One Electron Energy	-5557.11500476	Eh
Two Electron Energy	2418.00765861	Eh
Potential Energy	-2154.64265110	Eh
Kinetic Energy	1074.90920697	Eh
Virial Ratio	2.00448804
Dispersion correction	-0.022599164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.94409	-24.06095	-0.11686
y	17.35913	-16.70190	0.65723
z	-12.08076	12.30596	0.22520
μ [Debye]			1.79070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73344413	Eh
Final Single Point Energy	-1079.75604329
Nuclear Repulsion	2059.37390203	Eh
Dispersion correction	-0.022599164	Eh

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