Resmethrin_RR_CONF33_water

Title:	Resmethrin_RR_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445149
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_CONF33_water
O	2.084537	-1.975696	0.474839
O	2.229677	-2.090298	-1.750410
O	-2.072981	-2.087255	-0.751217
C	3.941937	0.476315	0.320101
C	2.516261	0.896127	0.343583
C	2.980458	-0.125156	-0.692261
C	4.966907	1.412192	-0.276722
C	4.492663	-0.343516	1.460966
C	2.017184	2.217950	-0.104766
C	2.417854	-1.484315	-0.715104
C	0.774224	2.387377	-0.566319
C	0.251804	3.730987	-0.965463
C	-0.170066	1.224390	-0.708946
C	1.209287	-3.119949	0.506332
C	-0.192119	-2.683557	0.265599
C	-1.102168	-2.150729	1.236527
C	-0.840173	-2.614649	-0.921381
C	-2.227837	-1.807932	0.569487
C	-3.505256	-1.176368	0.989794
C	-3.560560	0.284950	0.612605
C	-3.094056	1.254200	1.496856
C	-4.035545	0.684829	-0.633387
C	-3.100573	2.596783	1.144695
C	-4.044119	2.027889	-0.988871
C	-3.576068	2.987890	-0.101052
H	1.932733	0.450066	1.145550
H	3.103564	0.260675	-1.698048
H	5.306008	2.134028	0.468686
H	4.579538	1.969977	-1.129185
H	5.841632	0.854949	-0.616853
H	3.731938	-0.909845	1.992919
H	4.968068	0.319662	2.186550
H	5.254591	-1.042703	1.110744
H	2.680772	3.073929	-0.022048
H	1.001983	4.514125	-0.856566
H	-0.089148	3.726890	-2.004061
H	-0.616477	4.006857	-0.360686
H	-0.351658	0.730942	0.248850
H	-1.136274	1.535805	-1.105684
H	0.230699	0.463063	-1.383835
H	1.323290	-3.527976	1.508122
H	1.533256	-3.877959	-0.205732
H	-0.931381	-2.043489	2.296700
H	-0.571863	-2.902218	-1.925966
H	-3.591957	-1.284577	2.071409
H	-4.349400	-1.711336	0.547054
H	-2.720426	0.954364	2.469303
H	-4.407508	-0.056997	-1.330652
H	-2.734874	3.338324	1.843619
H	-4.418386	2.324390	-1.960560
H	-3.583413	4.034588	-0.376864

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	1.440961
O1	C10	1.329857
O2	C10	1.214284
O3	C18	1.358772
O3	C17	1.351634
C4	C7	1.510837
C4	C5	1.486387
C4	C6	1.520226
C4	C8	1.508971
C5	H26	1.087486
C5	C9	1.482333
C5	C6	1.526915
C6	C10	1.471176
C6	H27	1.084264
C7	H28	1.091636
C7	H29	1.089895
C7	H30	1.091491
C8	H32	1.091919
C8	H33	1.091811
C8	H31	1.087385
C9	H34	1.086228
C9	C11	1.336670
C11	C12	1.495836
C11	C13	1.504847
C12	H36	1.093138
C12	H35	1.089923
C12	H37	1.093513
C13	H39	1.089926
C13	H38	1.092630
C13	H40	1.093484
C14	H41	1.087688
C14	H42	1.089298
C14	C15	1.487390
C15	C17	1.354121
C15	C16	1.433456
C16	C18	1.352621
C16	H43	1.079183
C17	H44	1.078831
C18	C19	1.485709
C19	C20	1.510225
C19	H45	1.090467
C19	H46	1.093064
C20	C22	1.392124
C20	C21	1.392470
C21	C23	1.388016
C21	H47	1.084045
C22	C24	1.389335
C22	H48	1.083901
C23	C25	1.389585
C23	H49	1.082642
C24	C25	1.388847
C24	H50	1.082667
C25	H51	1.082452

Solvation input


CPCM Dielectric	-0.02915571Eh
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	-1079.73620610	Eh
Nuclear Repulsion	2238.04820838	Eh
Electronic Energy	-3317.78441448	Eh
One Electron Energy	-5915.44780531	Eh
Two Electron Energy	2597.66339083	Eh
Potential Energy	-2154.58640921	Eh
Kinetic Energy	1074.85020312	Eh
Virial Ratio	2.00454575
Dispersion correction	-0.029720143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.18098	-11.50779	-0.32681
y	16.22981	-15.61566	0.61415
z	2.86143	-1.33895	1.52248
μ [Debye]			4.25470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7362061	Eh
Final Single Point Energy	-1079.76592624
CPCM Dielectric	-0.02915571	Eh
Nuclear Repulsion	2238.04820838	Eh
Dispersion correction	-0.029720143	Eh

Report data

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