Resmethrin_RR_CONF38_water

Title:	Resmethrin_RR_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415987
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_CONF38_water
O	1.818004	-2.172769	0.355869
O	1.360735	-1.491300	-1.725054
O	-2.477746	-2.739367	-0.383900
C	1.239615	1.231954	-0.100681
C	2.395750	1.224408	-1.060450
C	2.212900	0.061018	-0.114112
C	1.280681	2.115346	1.122245
C	-0.155192	1.066736	-0.655873
C	3.569477	2.105008	-0.901517
C	1.763295	-1.251756	-0.608962
C	4.135728	2.805028	-1.889084
C	5.337953	3.663357	-1.639358
C	3.621429	2.783067	-3.305200
C	1.086421	-3.394264	0.146389
C	-0.370752	-3.107336	0.207207
C	-1.079987	-2.560189	1.324664
C	-1.270512	-3.187440	-0.798967
C	-2.351152	-2.351249	0.911547
C	-3.523683	-1.705862	1.561944
C	-3.429939	-0.201478	1.457166
C	-2.772379	0.527200	2.444708
C	-3.941950	0.473347	0.352738
C	-2.633500	1.903965	2.335806
C	-3.805871	1.851392	0.241984
C	-3.151657	2.570813	1.233063
H	2.112455	1.015930	-2.087345
H	2.875997	0.017795	0.743648
H	2.265269	2.156323	1.585538
H	0.577041	1.752608	1.874563
H	0.988653	3.135678	0.865546
H	-0.793566	0.521576	0.041977
H	-0.179505	0.548524	-1.610515
H	-0.603884	2.048524	-0.811537
H	3.999686	2.172885	0.093318
H	5.140142	4.704114	-1.908908
H	5.652773	3.638326	-0.596222
H	6.182331	3.342956	-2.255368
H	2.583313	3.113458	-3.369844
H	4.208676	3.438174	-3.947915
H	3.664562	1.782675	-3.740661
H	1.402761	-4.043258	0.960777
H	1.368546	-3.869437	-0.793775
H	-0.684922	-2.338947	2.304267
H	-1.201735	-3.531760	-1.818977
H	-3.548496	-2.000883	2.611588
H	-4.448132	-2.063665	1.105150
H	-2.367500	0.012443	3.308342
H	-4.455275	-0.080789	-0.424272
H	-2.123793	2.456354	3.114775
H	-4.213321	2.363743	-0.620095
H	-3.047247	3.644508	1.147486

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	1.439148
O1	C10	1.334974
O2	C10	1.210412
O3	C17	1.352946
O3	C18	1.358251
C4	C6	1.522680
C4	C5	1.502618
C4	C7	1.509177
C4	C8	1.510305
C5	C9	1.475924
C5	C6	1.510783
C5	H26	1.085464
C6	H27	1.085043
C6	C10	1.473227
C7	H29	1.092095
C7	H28	1.088914
C7	H30	1.091903
C8	H33	1.090625
C8	H32	1.086497
C8	H31	1.091657
C9	H34	1.085994
C9	C11	1.336397
C11	C12	1.498144
C11	C13	1.506775
C12	H36	1.089895
C12	H35	1.093143
C12	H37	1.093206
C13	H39	1.089544
C13	H38	1.091339
C13	H40	1.091912
C14	H41	1.088344
C14	H42	1.090547
C14	C15	1.486398
C15	C17	1.352173
C15	C16	1.432164
C16	H43	1.079188
C16	C18	1.352842
C17	H44	1.078752
C18	C19	1.488076
C19	H46	1.091462
C19	C20	1.510939
C19	H45	1.090599
C20	C22	1.391871
C20	C21	1.392335
C21	H47	1.083866
C21	C23	1.388031
C22	C24	1.389170
C22	H48	1.083658
C23	H49	1.082464
C23	C25	1.388962
C24	H50	1.082451
C24	C25	1.388452
C25	H51	1.082149

Solvation input


CPCM Dielectric	-0.03083317Eh
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	-1079.73837057	Eh
Nuclear Repulsion	2194.75524727	Eh
Electronic Energy	-3274.49361784	Eh
One Electron Energy	-5829.26202461	Eh
Two Electron Energy	2554.76840677	Eh
Potential Energy	-2154.59653510	Eh
Kinetic Energy	1074.85816453	Eh
Virial Ratio	2.00454033
Dispersion correction	-0.027300722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.08719	-14.06880	0.01839
y	22.27439	-21.87104	0.40334
z	-3.62459	4.80545	1.18086
μ [Debye]			3.17211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73837057	Eh
Final Single Point Energy	-1079.76567129
CPCM Dielectric	-0.03083317	Eh
Nuclear Repulsion	2194.75524727	Eh
Dispersion correction	-0.027300722	Eh

Report data

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