Resmethrin_RR_CONF458_gas

Title:	Resmethrin_RR_CONF458_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416372
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_CONF458_gas
O	0.853658	-1.291511	-1.330653
O	2.208067	-1.803639	0.374604
O	-1.794008	-1.914667	2.134782
C	4.151372	0.163031	-1.107314
C	3.503867	0.858249	0.049942
C	2.638893	0.138654	-0.953691
C	4.670159	0.997534	-2.253436
C	4.977459	-1.072432	-0.846465
C	3.426094	2.338479	0.157770
C	1.909273	-1.080956	-0.541495
C	4.434033	3.128808	0.528168
C	4.267207	4.614114	0.635128
C	5.797394	2.610784	0.871747
C	0.012534	-2.404350	-1.009446
C	-0.922441	-2.092312	0.104471
C	-2.179415	-1.412568	0.015728
C	-0.748473	-2.364940	1.418649
C	-2.662886	-1.335211	1.277288
C	-3.905863	-0.757153	1.859401
C	-4.792430	-0.179997	0.790679
C	-5.788756	-0.950833	0.202965
C	-4.605854	1.123879	0.344042
C	-6.586151	-0.430997	-0.805692
C	-5.399230	1.647242	-0.665614
C	-6.393345	0.870969	-1.243039
H	3.596129	0.328389	0.995152
H	2.102557	0.760550	-1.662607
H	5.683515	1.346953	-2.045095
H	4.056314	1.877467	-2.439853
H	4.703551	0.408262	-3.171497
H	4.986932	-1.728596	-1.719042
H	4.620990	-1.648989	0.002979
H	6.011466	-0.783924	-0.644864
H	2.466032	2.795556	-0.064799
H	3.257475	4.932851	0.379613
H	4.483062	4.962963	1.647971
H	4.962852	5.134978	-0.027815
H	6.560239	3.078724	0.244366
H	6.054988	2.856672	1.905112
H	5.882084	1.532177	0.754971
H	0.615881	-3.283644	-0.780249
H	-0.540424	-2.604185	-1.926670
H	-2.656902	-1.036185	-0.874513
H	0.050648	-2.840907	1.962404
H	-3.646387	0.015952	2.589867
H	-4.445952	-1.528248	2.417478
H	-5.941498	-1.969947	0.537879
H	-3.829214	1.734296	0.789362
H	-7.360220	-1.043638	-1.248957
H	-5.242575	2.664336	-1.000413
H	-7.015491	1.279483	-2.028379

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	1.334701
O1	C14	1.431459
O2	C10	1.204486
O3	C17	1.344892
O3	C18	1.351301
C4	C8	1.508917
C4	C7	1.509679
C4	C6	1.520456
C4	C5	1.497275
C5	H26	1.087514
C5	C6	1.507739
C5	C9	1.486189
C6	C10	1.479763
C6	H27	1.084884
C7	H28	1.091966
C7	H30	1.091418
C7	H29	1.088962
C8	H33	1.092268
C8	H32	1.086758
C8	H31	1.091802
C9	C11	1.333325
C9	H34	1.086359
C11	C13	1.498382
C11	C12	1.498468
C12	H36	1.092767
C12	H37	1.093030
C12	H35	1.089238
C13	H39	1.093004
C13	H40	1.088210
C13	H38	1.092935
C14	H41	1.090741
C14	C15	1.487399
C14	H42	1.089494
C15	C16	1.431751
C15	C17	1.353386
C16	C18	1.353241
C16	H43	1.078048
C17	H44	1.077408
C18	C19	1.489295
C19	H45	1.094806
C19	C20	1.503754
C19	H46	1.094410
C20	C21	1.390058
C20	C22	1.390823
C21	C23	1.386888
C21	H47	1.083555
C22	H48	1.083554
C22	C24	1.386636
C23	H49	1.082126
C23	C25	1.386925
C24	H50	1.082179
C24	C25	1.387186
C25	H51	1.081993

Total SCF energy

	Value	Units
Total Energy	-1079.73280364	Eh
Nuclear Repulsion	2054.56556055	Eh
Electronic Energy	-3134.29836418	Eh
One Electron Energy	-5547.53747308	Eh
Two Electron Energy	2413.23910890	Eh
Potential Energy	-2154.64270502	Eh
Kinetic Energy	1074.90990139	Eh
Virial Ratio	2.00448680
Dispersion correction	-0.022825677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.65022	-27.75402	-0.10380
y	16.80924	-16.27415	0.53508
z	-5.00908	4.52770	-0.48138
μ [Debye]			1.84838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73280364	Eh
Final Single Point Energy	-1079.75562931
Nuclear Repulsion	2054.56556055	Eh
Dispersion correction	-0.022825677	Eh

Report data

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