Resmethrin_RR_CONF737_gas

Title:	Resmethrin_RR_CONF737_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405384
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_CONF737_gas
O	1.137822	-0.974240	-1.530824
O	1.010091	1.242271	-1.239738
O	-2.393380	-1.967837	0.983022
C	3.645159	0.664963	0.396585
C	3.952595	1.348475	-0.893050
C	3.086974	0.107623	-0.903636
C	4.713982	-0.177774	1.050148
C	2.735277	1.348228	1.388339
C	5.311014	1.330042	-1.494278
C	1.650026	0.220669	-1.231726
C	5.574395	1.282285	-2.800925
C	6.981476	1.300102	-3.316418
C	4.510274	1.212191	-3.852730
C	-0.258969	-1.043419	-1.837982
C	-1.102910	-1.129027	-0.616563
C	-1.462394	-0.082736	0.292913
C	-1.702214	-2.243557	-0.135417
C	-2.243097	-0.651067	1.240627
C	-2.948621	-0.101464	2.426788
C	-4.450947	-0.168224	2.291072
C	-5.115063	0.703754	1.434034
C	-5.192312	-1.106107	2.997079
C	-6.491560	0.644942	1.292781
C	-6.571768	-1.169848	2.857217
C	-7.225286	-0.293306	2.005917
H	3.388883	2.264249	-1.055263
H	3.556525	-0.808606	-1.243236
H	4.262850	-0.936847	1.691324
H	5.363152	0.438645	1.675612
H	5.343875	-0.690652	0.323408
H	3.328979	1.963443	2.067165
H	2.194591	0.617187	1.992500
H	2.003713	1.995415	0.910842
H	6.147785	1.395862	-0.804322
H	7.712989	1.344242	-2.510529
H	7.191922	0.409506	-3.913955
H	7.149564	2.159565	-3.970045
H	4.606588	0.296219	-4.441515
H	3.503193	1.244329	-3.443403
H	4.609776	2.042674	-4.555973
H	-0.368473	-1.948379	-2.434919
H	-0.552222	-0.193123	-2.455556
H	-1.169347	0.952078	0.235696
H	-1.722250	-3.265699	-0.478710
H	-2.628689	0.935054	2.550472
H	-2.635014	-0.630569	3.331354
H	-4.546297	1.433130	0.869025
H	-4.687603	-1.794954	3.663759
H	-6.993913	1.333260	0.625669
H	-7.135461	-1.906222	3.414973
H	-8.300830	-0.339451	1.897517

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	1.334024
O1	C14	1.431837
O2	C10	1.205509
O3	C18	1.350122
O3	C17	1.343368
C4	C7	1.509878
C4	C6	1.520780
C4	C5	1.491598
C4	C8	1.509408
C5	H26	1.087532
C5	C9	1.485637
C5	C6	1.512986
C6	C10	1.478256
C6	H27	1.084104
C7	H30	1.089936
C7	H28	1.091246
C7	H29	1.092062
C8	H31	1.091685
C8	H33	1.087217
C8	H32	1.091683
C9	C11	1.333783
C9	H34	1.086535
C11	C12	1.498642
C11	C13	1.497852
C12	H37	1.092776
C12	H35	1.089273
C12	H36	1.092931
C13	H39	1.087563
C13	H38	1.093137
C13	H40	1.092773
C14	C15	1.487088
C14	H41	1.089623
C14	H42	1.091054
C15	C17	1.353826
C15	C16	1.432166
C16	H43	1.077028
C16	C18	1.353019
C17	H44	1.078437
C18	C19	1.485532
C19	C20	1.509920
C19	H45	1.091798
C19	H46	1.093865
C20	C21	1.391370
C20	C22	1.388414
C21	C23	1.384975
C21	H47	1.083845
C22	H48	1.083376
C22	C24	1.387992
C23	C25	1.388246
C23	H49	1.082210
C24	H50	1.082168
C24	C25	1.385685
C25	H51	1.081977

Total SCF energy

	Value	Units
Total Energy	-1079.73254709	Eh
Nuclear Repulsion	2055.61683661	Eh
Electronic Energy	-3135.34938370	Eh
One Electron Energy	-5549.61987500	Eh
Two Electron Energy	2414.27049130	Eh
Potential Energy	-2154.64532343	Eh
Kinetic Energy	1074.91277634	Eh
Virial Ratio	2.00448387
Dispersion correction	-0.022827085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.17490	-27.80707	0.36783
y	7.39854	-7.77806	-0.37952
z	-5.45098	5.39394	-0.05704
μ [Debye]			1.35118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73254709	Eh
Final Single Point Energy	-1079.75537418
Nuclear Repulsion	2055.61683661	Eh
Dispersion correction	-0.022827085	Eh

Report data

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