Resmethrin_RR_CONF490_gas

Title:	Resmethrin_RR_CONF490_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409553
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_CONF490_gas
O	1.839075	-2.276037	-0.792472
O	1.999857	-1.397885	1.258506
O	-2.247570	-2.219010	1.032819
C	4.256184	0.356784	0.040824
C	2.976457	1.117183	-0.083397
C	3.058193	-0.316279	-0.597318
C	5.404396	0.660634	-0.894328
C	4.727209	-0.036133	1.420792
C	2.787849	2.236970	-1.025982
C	2.260296	-1.357257	0.084520
C	1.723190	3.039535	-1.094282
C	1.672849	4.171800	-2.075849
C	0.501358	2.901318	-0.238620
C	0.984615	-3.304918	-0.290550
C	-0.389781	-2.805843	-0.025541
C	-1.318062	-2.266883	-0.972519
C	-1.015771	-2.736750	1.170998
C	-2.425888	-1.926311	-0.272628
C	-3.707833	-1.284849	-0.659506
C	-3.934268	0.041342	0.028789
C	-5.115104	0.293303	0.713851
C	-2.962332	1.036893	-0.017796
C	-5.328614	1.514789	1.337640
C	-3.171612	2.256661	0.603421
C	-4.356742	2.500452	1.284059
H	2.427180	1.195893	0.849006
H	3.110536	-0.427697	-1.674210
H	5.087132	0.848110	-1.919737
H	6.097711	-0.181491	-0.921723
H	5.960243	1.535631	-0.552052
H	5.309440	-0.958996	1.386246
H	3.911140	-0.183448	2.122067
H	5.375666	0.747273	1.817640
H	3.599202	2.428129	-1.721399
H	1.550943	5.129873	-1.563903
H	2.576359	4.231643	-2.681492
H	0.820308	4.070431	-2.752290
H	0.342022	3.801414	0.362004
H	-0.385938	2.789320	-0.869019
H	0.530019	2.047967	0.435976
H	1.409787	-3.757669	0.607590
H	0.980259	-4.059821	-1.077239
H	-1.169639	-2.143303	-2.033640
H	-0.703874	-2.997468	2.169178
H	-4.547506	-1.953561	-0.447291
H	-3.695764	-1.147392	-1.743919
H	-5.876590	-0.475913	0.766546
H	-2.027489	0.849035	-0.533749
H	-6.253792	1.691719	1.870394
H	-2.404288	3.019160	0.561891
H	-4.517925	3.452297	1.772784

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	1.338170
O1	C14	1.428504
O2	C10	1.203213
O3	C17	1.343308
O3	C18	1.349690
C4	C5	1.493767
C4	C7	1.511696
C4	C6	1.515065
C4	C8	1.510152
C5	C9	1.475792
C5	H26	1.085023
C5	C6	1.524995
C6	C10	1.478235
C6	H27	1.083905
C7	H30	1.091668
C7	H28	1.089618
C7	H29	1.091151
C8	H32	1.086028
C8	H31	1.091725
C8	H33	1.091655
C9	H34	1.085560
C9	C11	1.335018
C11	C12	1.499344
C11	C13	1.498044
C12	H37	1.093012
C12	H36	1.089364
C12	H35	1.093094
C13	H38	1.093760
C13	H40	1.088168
C13	H39	1.094185
C14	H42	1.090311
C14	H41	1.091975
C14	C15	1.486025
C15	C17	1.352162
C15	C16	1.431416
C16	C18	1.353926
C16	H43	1.078554
C17	H44	1.077783
C18	C19	1.484766
C19	H46	1.093157
C19	H45	1.094195
C19	C20	1.511226
C20	C21	1.388225
C20	C22	1.392103
C21	C23	1.388066
C21	H47	1.083666
C22	H48	1.084172
C22	C24	1.384754
C23	H49	1.082167
C23	C25	1.385257
C24	H50	1.082551
C24	C25	1.388249
C25	H51	1.082054

Total SCF energy

	Value	Units
Total Energy	-1079.73126271	Eh
Nuclear Repulsion	2142.87442854	Eh
Electronic Energy	-3222.60569125	Eh
One Electron Energy	-5724.09765561	Eh
Two Electron Energy	2501.49196436	Eh
Potential Energy	-2154.64639234	Eh
Kinetic Energy	1074.91512963	Eh
Virial Ratio	2.00448048
Dispersion correction	-0.023935953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.25963	-16.23332	0.02631
y	18.35614	-18.24130	0.11484
z	-5.34705	4.67257	-0.67449
μ [Debye]			1.74037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73126271	Eh
Final Single Point Energy	-1079.75519866
Nuclear Repulsion	2142.87442854	Eh
Dispersion correction	-0.023935953	Eh

Report data

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