Resmethrin_RR_CONF11_water

Title:	Resmethrin_RR_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463125
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF11_water
O	1.786462	-2.108528	-1.020332
O	2.372424	-1.850363	1.121973
O	-1.953089	-2.140992	1.253642
C	4.096271	0.561064	0.124284
C	2.731789	1.051936	0.449727
C	2.896448	-0.149428	-0.478039
C	4.926626	1.339504	-0.868584
C	4.925563	-0.089899	1.204103
C	2.144994	2.304013	-0.086660
C	2.360167	-1.437426	-0.017171
C	0.858028	2.399861	-0.431546
C	0.267036	3.670541	-0.955293
C	-0.069337	1.219272	-0.340377
C	0.959655	-3.236337	-0.678277
C	-0.349086	-2.771598	-0.144873
C	-1.456154	-2.262509	-0.899879
C	-0.712294	-2.666143	1.154902
C	-2.401891	-1.893957	-0.004728
C	-3.739692	-1.259820	-0.147738
C	-3.681285	0.241491	0.016834
C	-3.471607	0.817376	1.268416
C	-3.802834	1.075024	-1.090943
C	-3.373712	2.194768	1.405166
C	-3.711009	2.454638	-0.956371
C	-3.491344	3.018834	0.292609
H	2.379712	0.772601	1.441137
H	2.729877	0.051686	-1.529909
H	5.686310	0.697683	-1.318069
H	5.443139	2.163587	-0.372522
H	4.327363	1.759252	-1.676777
H	4.327780	-0.527401	1.999927
H	5.577281	0.657751	1.660318
H	5.565308	-0.871755	0.790812
H	2.791889	3.172111	-0.175478
H	-0.156188	3.520132	-1.952004
H	-0.557010	4.009483	-0.321968
H	1.001883	4.473203	-1.016113
H	0.178510	0.466165	-1.092824
H	-0.019173	0.722956	0.631364
H	-1.103803	1.512812	-0.512014
H	1.471122	-3.896847	0.021893
H	0.829717	-3.775841	-1.614538
H	-1.530733	-2.186482	-1.973581
H	-0.220063	-2.927936	2.078266
H	-4.433147	-1.692199	0.578038
H	-4.125130	-1.503886	-1.137961
H	-3.384588	0.187060	2.145371
H	-3.968347	0.640460	-2.069754
H	-3.206684	2.626683	2.383567
H	-3.806775	3.087268	-1.829410
H	-3.414843	4.093049	0.400088

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	1.336356
O1	C14	1.439640
O2	C10	1.211741
O3	C17	1.350965
O3	C18	1.358655
C4	C5	1.486163
C4	C7	1.510379
C4	C8	1.509135
C4	C6	1.518936
C5	C9	1.483151
C5	H26	1.088522
C5	C6	1.526806
C6	C10	1.469332
C6	H27	1.083800
C7	H29	1.091777
C7	H30	1.090175
C7	H28	1.091371
C8	H31	1.087239
C8	H33	1.091504
C8	H32	1.091718
C9	H34	1.086258
C9	C11	1.335820
C11	C12	1.496065
C11	C13	1.504031
C12	H37	1.089938
C12	H36	1.093176
C12	H35	1.093240
C13	H39	1.092303
C13	H40	1.088919
C13	H38	1.093058
C14	H42	1.088363
C14	H41	1.090005
C14	C15	1.487718
C15	C16	1.433459
C15	C17	1.353682
C16	H43	1.078971
C16	C18	1.353346
C17	H44	1.078623
C18	C19	1.487378
C19	C20	1.511433
C19	H46	1.090262
C19	H45	1.092969
C20	C21	1.393580
C20	C22	1.391661
C21	C23	1.387621
C21	H47	1.083476
C22	H48	1.083656
C22	C24	1.389200
C23	H49	1.082459
C23	C25	1.389498
C24	H50	1.082400
C24	C25	1.387992
C25	H51	1.082286

Solvation input


CPCM Dielectric	-0.02756702Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73768937	Eh
Nuclear Repulsion	2226.99722640	Eh
Electronic Energy	-3306.73491578	Eh
One Electron Energy	-5893.64992493	Eh
Two Electron Energy	2586.91500916	Eh
Potential Energy	-2154.59757447	Eh
Kinetic Energy	1074.85988510	Eh
Virial Ratio	2.00453808
Dispersion correction	-0.029140021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.75124	-12.27987	-0.52863
y	16.16096	-15.72515	0.43580
z	-4.37988	3.12601	-1.25387
μ [Debye]			3.63182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73768937	Eh
Final Single Point Energy	-1079.76682939
CPCM Dielectric	-0.02756702	Eh
Nuclear Repulsion	2226.9972264	Eh
Dispersion correction	-0.029140021	Eh

Report data

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