Resmethrin_RR_CONF1087_water

Title:	Resmethrin_RR_CONF1087_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409241
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_CONF1087_water
O	1.628744	-1.759647	-0.169882
O	3.542072	-2.697709	-0.830733
O	-2.407770	-2.397511	1.194840
C	3.679406	0.530728	0.556757
C	2.597943	0.906753	-0.415759
C	3.426686	-0.335803	-0.663963
C	4.981298	1.293551	0.569034
C	3.263214	0.052556	1.925901
C	2.710133	2.052224	-1.338578
C	2.889632	-1.710157	-0.565604
C	1.752462	2.944035	-1.615393
C	2.001231	4.053313	-2.593313
C	0.375636	2.941083	-1.019905
C	0.978192	-3.036750	-0.038101
C	-0.451135	-2.724649	0.199589
C	-1.344386	-2.091236	-0.724403
C	-1.152401	-2.882540	1.344076
C	-2.512664	-1.909300	-0.069494
C	-3.773263	-1.219133	-0.440245
C	-3.872867	0.135001	0.224026
C	-4.778303	0.364885	1.253297
C	-3.029761	1.170892	-0.174392
C	-4.846574	1.608293	1.871646
C	-3.095555	2.412284	0.439953
C	-4.005541	2.634746	1.467352
H	1.598457	0.713541	-0.044907
H	4.196488	-0.259785	-1.425200
H	5.769622	0.691710	1.024867
H	4.883338	2.208592	1.156440
H	5.318031	1.572200	-0.428471
H	3.223257	0.898738	2.614195
H	3.984832	-0.661785	2.327601
H	2.281421	-0.417302	1.936327
H	3.664265	2.166906	-1.845220
H	1.894169	5.030273	-2.114695
H	2.996950	4.000812	-3.033183
H	1.271057	4.028394	-3.406651
H	0.136316	3.926937	-0.612575
H	-0.375379	2.735962	-1.788790
H	0.239900	2.214262	-0.220529
H	1.412006	-3.596511	0.792288
H	1.113075	-3.614769	-0.953895
H	-1.132570	-1.798075	-1.740842
H	-0.904471	-3.309837	2.303280
H	-4.639667	-1.830417	-0.177619
H	-3.781323	-1.104059	-1.525329
H	-5.439433	-0.431965	1.572632
H	-2.315989	1.004388	-0.973604
H	-5.558706	1.772472	2.670118
H	-2.437287	3.208759	0.116001
H	-4.058155	3.603281	1.947386

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	1.439297
O1	C10	1.322454
O2	C10	1.212943
O3	C17	1.354059
O3	C18	1.359372
C4	C8	1.508781
C4	C6	1.518190
C4	C5	1.502246
C4	C7	1.508964
C5	H26	1.083436
C5	C9	1.475224
C5	C6	1.514056
C6	H27	1.085291
C6	C10	1.478834
C7	H29	1.091761
C7	H30	1.089060
C7	H28	1.091536
C8	H32	1.091961
C8	H33	1.088482
C8	H31	1.091499
C9	H34	1.086373
C9	C11	1.337568
C11	C12	1.499570
C11	C13	1.500088
C12	H36	1.089816
C12	H37	1.093295
C12	H35	1.093155
C13	H38	1.093206
C13	H40	1.088896
C13	H39	1.094204
C14	H42	1.091319
C14	H41	1.091363
C14	C15	1.482187
C15	C17	1.351501
C15	C16	1.432784
C16	C18	1.351621
C16	H43	1.078869
C17	H44	1.078946
C18	C19	1.484216
C19	H46	1.091199
C19	H45	1.092381
C19	C20	1.511574
C20	C21	1.389986
C20	C22	1.393784
C21	C23	1.390352
C21	H47	1.083530
C22	H48	1.084405
C22	C24	1.386652
C23	H49	1.082425
C23	C25	1.387226
C24	H50	1.082882
C24	C25	1.390364
C25	H51	1.082248

Solvation input


CPCM Dielectric	-0.03325505Eh
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	-1079.73960610	Eh
Nuclear Repulsion	2137.87587159	Eh
Electronic Energy	-3217.61547769	Eh
One Electron Energy	-5714.32005013	Eh
Two Electron Energy	2496.70457244	Eh
Potential Energy	-2154.59291503	Eh
Kinetic Energy	1074.85330893	Eh
Virial Ratio	2.00454601
Dispersion correction	-0.024173194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.04172	-13.04546	-1.00374
y	21.27125	-20.17905	1.09220
z	-1.97241	2.17361	0.20120
μ [Debye]			3.80496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7396061	Eh
Final Single Point Energy	-1079.7637793
CPCM Dielectric	-0.03325505	Eh
Nuclear Repulsion	2137.87587159	Eh
Dispersion correction	-0.024173194	Eh

Report data

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