Resmethrin_RR_CONF27_gas

Title:	Resmethrin_RR_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445568
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_CONF27_gas
O	1.928346	-2.258054	-0.841599
O	2.121667	-1.721154	1.321930
O	-2.365176	-2.074918	-0.838891
C	3.935470	0.619822	0.271638
C	2.528688	1.087742	0.429962
C	2.812563	-0.172945	-0.367442
C	4.830860	1.347514	-0.703507
C	4.673547	0.081579	1.472442
C	1.999324	2.298471	-0.246897
C	2.281520	-1.445077	0.159743
C	0.832059	2.372064	-0.889455
C	0.376183	3.650041	-1.525984
C	-0.109703	1.215802	-1.043550
C	1.050107	-3.342349	-0.525077
C	-0.339753	-2.836505	-0.347786
C	-0.950309	-2.326174	0.842636
C	-1.254643	-2.651250	-1.328780
C	-2.175103	-1.876526	0.483751
C	-3.258268	-1.184160	1.231825
C	-3.317621	0.292477	0.916809
C	-4.005132	0.754644	-0.200523
C	-2.653701	1.212077	1.720550
C	-4.031475	2.107516	-0.504556
C	-2.680405	2.566128	1.422250
C	-3.370397	3.018210	0.307290
H	2.103205	0.883763	1.410208
H	2.735706	-0.074252	-1.443856
H	5.617289	0.685983	-1.070830
H	5.315309	2.198628	-0.220369
H	4.282474	1.725486	-1.566373
H	5.182901	0.898752	1.986945
H	5.434406	-0.640370	1.169472
H	4.016247	-0.406891	2.187037
H	2.610333	3.194812	-0.178733
H	-0.565642	3.985547	-1.084831
H	1.107521	4.450271	-1.416850
H	0.185583	3.510124	-2.593129
H	0.093756	0.395969	-0.359111
H	-1.139686	1.533233	-0.872829
H	-0.070017	0.817832	-2.061375
H	1.395873	-3.882684	0.356811
H	1.113727	-4.012873	-1.381245
H	-0.513967	-2.291158	1.826963
H	-1.247471	-2.873916	-2.383830
H	-3.076235	-1.329116	2.297661
H	-4.222654	-1.652012	1.014918
H	-4.524806	0.051032	-0.839443
H	-2.105330	0.865566	2.588490
H	-4.571857	2.451641	-1.376787
H	-2.159489	3.267765	2.060267
H	-3.395875	4.074650	0.073964

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	1.337292
O1	C14	1.430799
O2	C10	1.205176
O3	C17	1.343664
O3	C18	1.350877
C4	C8	1.508772
C4	C6	1.515857
C4	C5	1.490990
C4	C7	1.510684
C5	C9	1.484665
C5	H26	1.087900
C5	C6	1.518476
C6	C10	1.475890
C6	H27	1.083658
C7	H28	1.091339
C7	H30	1.090013
C7	H29	1.092020
C8	H33	1.086873
C8	H32	1.091745
C8	H31	1.091754
C9	H34	1.086925
C9	C11	1.334468
C11	C12	1.498739
C11	C13	1.499201
C12	H36	1.089557
C12	H37	1.093025
C12	H35	1.092801
C13	H38	1.087188
C13	H40	1.093583
C13	H39	1.091225
C14	H42	1.089345
C14	H41	1.090524
C14	C15	1.489638
C15	C16	1.431894
C15	C17	1.354139
C16	H43	1.077274
C16	C18	1.353182
C17	H44	1.078314
C18	C19	1.487357
C19	H45	1.090942
C19	C20	1.511031
C19	H46	1.093606
C20	C21	1.390935
C20	C22	1.390127
C21	C23	1.386864
C21	H47	1.083213
C22	H48	1.083559
C22	C24	1.386777
C23	H49	1.082230
C23	C25	1.387617
C24	C25	1.386940
C24	H50	1.081995
C25	H51	1.082199

Total SCF energy

	Value	Units
Total Energy	-1079.73047299	Eh
Nuclear Repulsion	2237.80993196	Eh
Electronic Energy	-3317.54040495	Eh
One Electron Energy	-5914.14191941	Eh
Two Electron Energy	2596.60151446	Eh
Potential Energy	-2154.64634929	Eh
Kinetic Energy	1074.91587630	Eh
Virial Ratio	2.00447905
Dispersion correction	-0.028924863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.30010	-12.61436	-0.31426
y	16.44442	-16.22699	0.21743
z	-2.58151	2.09944	-0.48207
μ [Debye]			1.56361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73047299	Eh
Final Single Point Energy	-1079.75939786
Nuclear Repulsion	2237.80993196	Eh
Dispersion correction	-0.028924863	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License