Resmethrin_RR_CONF68_gas

Title:	Resmethrin_RR_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405392
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_CONF68_gas
O	1.733974	-2.042585	-0.047793
O	1.147170	-1.226656	-2.048858
O	-2.595618	-2.356952	-0.347524
C	1.116431	1.380089	-0.240680
C	2.188033	1.442835	-1.279744
C	2.093359	0.222173	-0.399901
C	1.266948	2.187646	1.025712
C	-0.322280	1.233582	-0.676696
C	3.349823	2.362167	-1.164584
C	1.615467	-1.061039	-0.952895
C	4.575474	2.110995	-1.626753
C	5.682811	3.111630	-1.490299
C	4.947088	0.835112	-2.318582
C	0.958931	-3.220811	-0.285253
C	-0.474783	-2.919451	-0.030050
C	-1.056174	-2.556363	1.226027
C	-1.461739	-2.769565	-0.942427
C	-2.340529	-2.217632	0.971443
C	-3.412585	-1.628966	1.817844
C	-3.432922	-0.122820	1.692397
C	-2.728891	0.669023	2.592703
C	-4.103455	0.494529	0.642210
C	-2.698402	2.048331	2.452689
C	-4.073796	1.873395	0.498019
C	-3.370635	2.655056	1.402354
H	1.833909	1.272807	-2.293862
H	2.824366	0.131103	0.395984
H	0.680811	1.740122	1.830172
H	0.897757	3.205117	0.879242
H	2.301709	2.254282	1.362283
H	-0.914305	0.716016	0.080980
H	-0.427010	0.692718	-1.614206
H	-0.766145	2.221381	-0.812954
H	3.167525	3.323113	-0.691695
H	6.529510	2.688391	-0.943900
H	6.064600	3.412507	-2.469165
H	5.360726	4.010624	-0.966005
H	4.115991	0.138316	-2.402321
H	5.313768	1.038511	-3.327916
H	5.760437	0.329781	-1.791447
H	1.345392	-3.956763	0.419300
H	1.114013	-3.601897	-1.295842
H	-0.565616	-2.528587	2.185898
H	-1.488995	-2.899311	-2.011705
H	-3.230974	-1.914900	2.855065
H	-4.384655	-2.046610	1.544048
H	-2.197248	0.202233	3.413782
H	-4.650541	-0.108010	-0.072469
H	-2.149286	2.649478	3.165705
H	-4.601277	2.338515	-0.324402
H	-3.349730	3.731095	1.291164

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	1.340405
O1	C14	1.430138
O2	C10	1.203273
O3	C18	1.350613
O3	C17	1.345303
C4	C7	1.509487
C4	C5	1.493962
C4	C6	1.523322
C4	C8	1.510451
C5	H26	1.087542
C5	C9	1.485998
C5	C6	1.507681
C6	C10	1.476759
C6	H27	1.084480
C7	H28	1.091325
C7	H30	1.090161
C7	H29	1.092247
C8	H33	1.091480
C8	H32	1.087395
C8	H31	1.091990
C9	C11	1.333757
C9	H34	1.086404
C11	C12	1.498695
C11	C13	1.498200
C12	H35	1.092969
C12	H37	1.089410
C12	H36	1.092917
C13	H39	1.092969
C13	H40	1.093054
C13	H38	1.087777
C14	H41	1.089666
C14	H42	1.091131
C14	C15	1.487105
C15	C16	1.430936
C15	C17	1.352398
C16	H43	1.078319
C16	C18	1.352449
C17	H44	1.077466
C18	C19	1.487355
C19	H45	1.091132
C19	C20	1.511498
C19	H46	1.092845
C20	C22	1.390549
C20	C21	1.390405
C21	H47	1.083839
C21	C23	1.386731
C22	C24	1.386702
C22	H48	1.083108
C23	H49	1.082265
C23	C25	1.386801
C24	H50	1.082104
C24	C25	1.386813
C25	H51	1.081971

Total SCF energy

	Value	Units
Total Energy	-1079.72961917	Eh
Nuclear Repulsion	2203.24588284	Eh
Electronic Energy	-3282.97550202	Eh
One Electron Energy	-5845.04266183	Eh
Two Electron Energy	2562.06715981	Eh
Potential Energy	-2154.64557728	Eh
Kinetic Energy	1074.91595811	Eh
Virial Ratio	2.00447817
Dispersion correction	-0.027772182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.21607	-17.17972	0.03635
y	17.57715	-17.43729	0.13987
z	-1.11907	1.84850	0.72943
μ [Debye]			1.89009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72961917	Eh
Final Single Point Energy	-1079.75739136
Nuclear Repulsion	2203.24588284	Eh
Dispersion correction	-0.027772182	Eh

Report data

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