Resmethrin_RR_CONF790_gas

Title:	Resmethrin_RR_CONF790_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405372
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_CONF790_gas
O	1.011591	-0.530400	-1.743606
O	1.049104	1.532450	-0.875515
O	-2.572710	-1.969781	0.470505
C	3.655375	0.409313	0.477930
C	4.005771	1.339076	-0.634788
C	3.038501	0.206357	-0.898134
C	4.658373	-0.640848	0.892519
C	2.820883	0.920880	1.626791
C	5.357757	1.341908	-1.252061
C	1.612791	0.503422	-1.151725
C	5.622203	1.447246	-2.555021
C	7.031304	1.460381	-3.066050
C	4.563971	1.566728	-3.608219
C	-0.388838	-0.420004	-2.017611
C	-1.222693	-0.797917	-0.845558
C	-1.467422	-0.055870	0.354893
C	-1.922701	-1.947926	-0.705519
C	-2.289922	-0.816754	1.113283
C	-2.938817	-0.595369	2.432177
C	-4.425558	-0.364034	2.305952
C	-5.322420	-1.421043	2.397700
C	-4.918150	0.912335	2.057670
C	-6.684818	-1.207250	2.248509
C	-6.278558	1.130421	1.908922
C	-7.167107	0.069529	2.004306
H	3.524441	2.312519	-0.571264
H	3.426546	-0.643115	-1.448641
H	5.243725	-1.013154	0.051766
H	4.152658	-1.493020	1.349373
H	5.356593	-0.238696	1.629779
H	2.246956	0.112388	2.083025
H	2.124519	1.700037	1.328836
H	3.473892	1.336325	2.396477
H	6.196937	1.282455	-0.564124
H	7.760724	1.375319	-2.261970
H	7.202860	0.637703	-3.764371
H	7.241521	2.381702	-3.614160
H	4.612128	0.727464	-4.306718
H	3.557432	1.608181	-3.199447
H	4.718422	2.471058	-4.201626
H	-0.567813	-1.109208	-2.842629
H	-0.628774	0.587528	-2.360703
H	-1.079003	0.916970	0.605555
H	-2.043705	-2.808193	-1.344374
H	-2.463341	0.270005	2.896793
H	-2.747483	-1.445906	3.092579
H	-4.953159	-2.421405	2.588001
H	-4.228593	1.744157	1.976466
H	-7.371012	-2.040478	2.323018
H	-6.645634	2.130618	1.720044
H	-8.229726	0.237708	1.889441

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	1.431247
O1	C10	1.334373
O2	C10	1.205377
O3	C17	1.343883
O3	C18	1.350038
C4	C8	1.509291
C4	C7	1.510208
C4	C6	1.521603
C4	C5	1.491770
C5	H26	1.087798
C5	C9	1.486237
C5	C6	1.512618
C6	C10	1.478244
C6	H27	1.084085
C7	H29	1.091174
C7	H30	1.092149
C7	H28	1.090007
C8	H31	1.091422
C8	H32	1.086640
C8	H33	1.091527
C9	H34	1.086745
C9	C11	1.333691
C11	C12	1.498963
C11	C13	1.497784
C12	H35	1.088960
C12	H37	1.092451
C12	H36	1.092649
C13	H39	1.087168
C13	H40	1.092611
C13	H38	1.092970
C14	H42	1.091056
C14	C15	1.487226
C14	H41	1.089811
C15	C17	1.353567
C15	C16	1.432344
C16	H43	1.077088
C16	C18	1.352999
C17	H44	1.078349
C18	C19	1.486458
C19	H46	1.093688
C19	C20	1.509916
C19	H45	1.091246
C20	C22	1.390471
C20	C21	1.389261
C21	C23	1.387117
C21	H47	1.083186
C22	C24	1.385784
C22	H48	1.083518
C23	H49	1.081981
C23	C25	1.386507
C24	C25	1.387123
C24	H50	1.082041
C25	H51	1.081960

Total SCF energy

	Value	Units
Total Energy	-1079.73235963	Eh
Nuclear Repulsion	2057.33108256	Eh
Electronic Energy	-3137.06344219	Eh
One Electron Energy	-5553.04008348	Eh
Two Electron Energy	2415.97664130	Eh
Potential Energy	-2154.64809143	Eh
Kinetic Energy	1074.91573180	Eh
Virial Ratio	2.00448094
Dispersion correction	-0.022883922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.74978	-28.39962	0.35016
y	5.92551	-6.32776	-0.40225
z	-4.16256	3.99356	-0.16901
μ [Debye]			1.42201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73235963	Eh
Final Single Point Energy	-1079.75524355
Nuclear Repulsion	2057.33108256	Eh
Dispersion correction	-0.022883922	Eh

Report data

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