Resmethrin_RR_CONF158_gas

Title:	Resmethrin_RR_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409631
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_CONF158_gas
O	1.652998	-1.775759	-0.373497
O	2.407652	-0.555466	1.344164
O	-1.912097	0.149183	1.405563
C	4.911910	-0.283312	-0.561612
C	4.114724	0.976857	-0.545029
C	3.413810	-0.337400	-0.814872
C	5.775300	-0.586280	-1.763270
C	5.490635	-0.798354	0.733030
C	4.227875	1.998434	-1.617384
C	2.464630	-0.872862	0.183456
C	3.217463	2.722859	-2.100081
C	3.433778	3.743554	-3.176491
C	1.804271	2.590808	-1.619925
C	0.617784	-2.315634	0.452367
C	-0.529826	-1.379389	0.588599
C	-1.571151	-1.131374	-0.361991
C	-0.795917	-0.563806	1.635300
C	-2.381710	-0.198252	0.188500
C	-3.643570	0.445433	-0.264141
C	-4.841301	0.005884	0.544034
C	-5.614467	-1.074059	0.133224
C	-5.173642	0.653887	1.728329
C	-6.700643	-1.495876	0.885042
C	-6.257247	0.233376	2.484414
C	-7.024726	-0.842861	2.064831
H	3.921635	1.367826	0.451339
H	3.133723	-0.528462	-1.844518
H	6.760408	-0.126972	-1.656739
H	5.338412	-0.221563	-2.692763
H	5.923307	-1.662427	-1.866072
H	5.618537	-1.882271	0.699971
H	4.873718	-0.559407	1.595675
H	6.475684	-0.356770	0.895603
H	5.223750	2.177660	-2.013226
H	2.827317	3.517902	-4.057250
H	3.134797	4.739445	-2.840416
H	4.475571	3.794755	-3.490621
H	1.689827	1.873873	-0.810291
H	1.430663	3.554238	-1.264209
H	1.143265	2.285271	-2.434998
H	1.012666	-2.591656	1.431066
H	0.309461	-3.228597	-0.056210
H	-1.697366	-1.597344	-1.326257
H	-0.280901	-0.385716	2.564755
H	-3.789473	0.194607	-1.316011
H	-3.543734	1.533821	-0.216831
H	-5.364861	-1.591108	-0.785938
H	-4.579943	1.495298	2.063920
H	-7.294989	-2.334751	0.547228
H	-6.503084	0.748149	3.403942
H	-7.872299	-1.169881	2.652530

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	1.335727
O1	C14	1.430099
O2	C10	1.204670
O3	C17	1.344243
O3	C18	1.349996
C4	C7	1.510369
C4	C6	1.520319
C4	C8	1.508737
C4	C5	1.491243
C5	H26	1.087607
C5	C9	1.485385
C5	C6	1.513726
C6	C10	1.477945
C6	H27	1.084032
C7	H29	1.089884
C7	H30	1.091131
C7	H28	1.092131
C8	H33	1.091672
C8	H31	1.091938
C8	H32	1.087124
C9	H34	1.086545
C9	C11	1.333687
C11	C12	1.499089
C11	C13	1.498365
C12	H37	1.089326
C12	H35	1.092909
C12	H36	1.092765
C13	H39	1.092847
C13	H38	1.087474
C13	H40	1.092989
C14	H42	1.089594
C14	C15	1.487321
C14	H41	1.090858
C15	C17	1.353353
C15	C16	1.431604
C16	H43	1.078363
C16	C18	1.353057
C17	H44	1.077425
C18	C19	1.487113
C19	H46	1.093981
C19	H45	1.091161
C19	C20	1.510268
C20	C22	1.390292
C20	C21	1.390262
C21	H47	1.083744
C21	C23	1.386700
C22	H48	1.083085
C22	C24	1.386612
C23	H49	1.082163
C23	C25	1.386853
C24	H50	1.082109
C24	C25	1.386853
C25	H51	1.081995

Total SCF energy

	Value	Units
Total Energy	-1079.73217058	Eh
Nuclear Repulsion	2070.31139938	Eh
Electronic Energy	-3150.04356996	Eh
One Electron Energy	-5579.05057374	Eh
Two Electron Energy	2429.00700378	Eh
Potential Energy	-2154.64628069	Eh
Kinetic Energy	1074.91411011	Eh
Virial Ratio	2.00448227
Dispersion correction	-0.022831876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.29528	-21.44017	-0.14489
y	9.02309	-9.11997	-0.09688
z	-12.36773	11.63273	-0.73499
μ [Debye]			1.92001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73217058	Eh
Final Single Point Energy	-1079.75500246
Nuclear Repulsion	2070.31139938	Eh
Dispersion correction	-0.022831876	Eh

Report data

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