Resmethrin_RR_CONF1013_gas

Title:	Resmethrin_RR_CONF1013_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416477
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_CONF1013_gas
O	1.035662	-1.059504	0.254056
O	3.150084	-1.776955	0.347067
O	-2.958113	-2.178352	1.717698
C	3.577901	0.572142	-1.707413
C	4.044219	0.976563	-0.342459
C	2.659666	0.406414	-0.507387
C	3.186467	1.653995	-2.684342
C	4.209311	-0.627408	-2.370237
C	4.212837	2.395873	0.063438
C	2.350280	-0.921604	0.068418
C	5.300564	3.128769	-0.176550
C	5.414540	4.543103	0.304867
C	6.490255	2.607340	-0.923674
C	0.582741	-2.295321	0.811760
C	-0.896748	-2.228957	0.897625
C	-1.829029	-2.120178	-0.182045
C	-1.650590	-2.255655	2.020327
C	-3.062190	-2.091483	0.375184
C	-4.423671	-1.947126	-0.199429
C	-5.094912	-0.649391	0.187880
C	-4.476810	0.568508	-0.080627
C	-6.339733	-0.645851	0.802817
C	-5.094852	1.762171	0.252625
C	-6.962168	0.548677	1.139493
C	-6.341464	1.756221	0.864364
H	4.745197	0.280161	0.111066
H	1.835438	1.110781	-0.466690
H	2.689546	2.494614	-2.201458
H	2.514093	1.258053	-3.447652
H	4.070238	2.047724	-3.191070
H	4.543086	-1.377808	-1.658064
H	5.076714	-0.309190	-2.952517
H	3.511850	-1.105499	-3.061119
H	3.394460	2.850390	0.614533
H	5.584718	5.230064	-0.527864
H	4.520165	4.870006	0.833805
H	6.264853	4.658861	0.981763
H	6.348860	1.592526	-1.290644
H	6.717771	3.245016	-1.781537
H	7.380675	2.613661	-0.289763
H	1.023879	-2.452520	1.799465
H	0.905588	-3.126303	0.179156
H	-1.602963	-2.063969	-1.234768
H	-1.395897	-2.328439	3.065532
H	-5.052426	-2.789638	0.102167
H	-4.333017	-2.008762	-1.286623
H	-3.498672	0.580692	-0.547404
H	-6.829547	-1.586533	1.025173
H	-4.601034	2.701050	0.038162
H	-7.930919	0.532898	1.621686
H	-6.823028	2.688770	1.127534

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	1.429481
O1	C10	1.334803
O2	C10	1.203726
O3	C17	1.344313
O3	C18	1.349341
C4	C7	1.509310
C4	C8	1.508951
C4	C5	1.498035
C4	C6	1.520093
C5	H26	1.087212
C5	C6	1.506406
C5	C9	1.485808
C6	H27	1.084961
C6	C10	1.480170
C7	H28	1.089380
C7	H30	1.092175
C7	H29	1.091558
C8	H32	1.092108
C8	H31	1.087059
C8	H33	1.091944
C9	C11	1.333372
C9	H34	1.086293
C11	C12	1.498364
C11	C13	1.498482
C12	H36	1.089288
C12	H37	1.092987
C12	H35	1.092848
C13	H39	1.092851
C13	H40	1.093037
C13	H38	1.088351
C14	C15	1.483464
C14	H41	1.093104
C14	H42	1.093137
C15	C17	1.352572
C15	C16	1.430618
C16	H43	1.078189
C16	C18	1.353519
C17	H44	1.078248
C18	C19	1.484806
C19	C20	1.511519
C19	H46	1.092707
C19	H45	1.093672
C20	C22	1.388431
C20	C21	1.391914
C21	H47	1.083874
C21	C23	1.384870
C22	H48	1.083625
C22	C24	1.388407
C23	H49	1.082287
C23	C25	1.388633
C24	H50	1.082237
C24	C25	1.385327
C25	H51	1.082040

Total SCF energy

	Value	Units
Total Energy	-1079.73228637	Eh
Nuclear Repulsion	2016.48850333	Eh
Electronic Energy	-3096.22078970	Eh
One Electron Energy	-5471.10757259	Eh
Two Electron Energy	2374.88678289	Eh
Potential Energy	-2154.63849761	Eh
Kinetic Energy	1074.90621124	Eh
Virial Ratio	2.00448976
Dispersion correction	-0.021905601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.34137	-27.62784	-0.28647
y	18.23151	-17.70416	0.52735
z	-12.20596	11.78451	-0.42146
μ [Debye]			1.86400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73228637	Eh
Final Single Point Energy	-1079.75419197
Nuclear Repulsion	2016.48850333	Eh
Dispersion correction	-0.021905601	Eh

Report data

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