Resmethrin_RR_CONF1077_water

Title:	Resmethrin_RR_CONF1077_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409244
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_CONF1077_water
O	1.285195	0.376873	0.181538
O	2.922551	1.514771	1.185988
O	-3.093503	0.418012	-0.112329
C	4.732274	-0.614788	-0.283441
C	4.764549	0.688636	-1.003187
C	3.424066	0.071087	-0.658121
C	5.030885	-1.877052	-1.055380
C	5.186677	-0.677387	1.153097
C	5.201187	0.795626	-2.419707
C	2.560061	0.730570	0.335321
C	4.623934	1.553702	-3.355567
C	5.160225	1.607794	-4.753172
C	3.415146	2.402272	-3.109163
C	0.320573	0.975477	1.066579
C	-1.019508	0.475828	0.676614
C	-1.557022	-0.838656	0.871811
C	-1.998089	1.187747	0.073343
C	-2.815514	-0.819435	0.376172
C	-3.901703	-1.831272	0.323738
C	-5.075300	-1.423309	1.181145
C	-6.184652	-0.798907	0.620823
C	-5.039593	-1.622844	2.559057
C	-7.240131	-0.380729	1.421736
C	-6.092659	-1.208027	3.361298
C	-7.196268	-0.582413	2.794188
H	5.024047	1.538309	-0.375223
H	2.887436	-0.396397	-1.475819
H	6.107645	-2.051567	-1.102331
H	4.654467	-1.840920	-2.077577
H	4.578322	-2.741297	-0.566093
H	5.058224	0.262233	1.685359
H	6.248894	-0.926892	1.187080
H	4.651104	-1.454364	1.701889
H	6.083791	0.223851	-2.694772
H	5.450608	2.626649	-5.021278
H	6.028185	0.962564	-4.886608
H	4.398077	1.304674	-5.475498
H	3.087369	2.399823	-2.071616
H	3.613101	3.438821	-3.392982
H	2.577869	2.070110	-3.728541
H	0.361582	2.063226	0.985248
H	0.553025	0.701609	2.097544
H	-1.067753	-1.682112	1.333291
H	-2.056565	2.211501	-0.262508
H	-3.489030	-2.779824	0.669722
H	-4.228746	-1.982137	-0.708420
H	-6.227071	-0.642827	-0.450533
H	-4.179817	-2.108003	3.006612
H	-8.097091	0.103985	0.971992
H	-6.052017	-1.372237	4.430389
H	-8.017096	-0.255287	3.419036

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	1.331929
O1	C14	1.439486
O2	C10	1.212437
O3	C17	1.351628
O3	C18	1.359112
C4	C5	1.489292
C4	C8	1.507993
C4	C7	1.509427
C4	C6	1.523882
C5	H26	1.087944
C5	C9	1.486146
C5	C6	1.515695
C6	C10	1.472532
C6	H27	1.084040
C7	H30	1.091391
C7	H28	1.091820
C7	H29	1.089900
C8	H31	1.087515
C8	H32	1.091656
C8	H33	1.091652
C9	C11	1.335565
C9	H34	1.087004
C11	C13	1.497316
C11	C12	1.497943
C12	H35	1.092826
C12	H36	1.089716
C12	H37	1.092935
C13	H38	1.088094
C13	H40	1.093158
C13	H39	1.092782
C14	H41	1.091556
C14	H42	1.091754
C14	C15	1.482410
C15	C17	1.352178
C15	C16	1.433489
C16	C18	1.352712
C16	H43	1.078780
C17	H44	1.079022
C18	C19	1.485385
C19	C20	1.509606
C19	H45	1.090759
C19	H46	1.093191
C20	C22	1.392742
C20	C21	1.390863
C21	H47	1.083496
C21	C23	1.389378
C22	H48	1.083928
C22	C24	1.387304
C23	C25	1.387885
C23	H49	1.082404
C24	H50	1.082392
C24	C25	1.389590
C25	H51	1.082222

Solvation input


CPCM Dielectric	-0.03071890Eh
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	-1079.74087281	Eh
Nuclear Repulsion	2013.73457753	Eh
Electronic Energy	-3093.47545034	Eh
One Electron Energy	-5466.53596756	Eh
Two Electron Energy	2373.06051722	Eh
Potential Energy	-2154.59626746	Eh
Kinetic Energy	1074.85539465	Eh
Virial Ratio	2.00454524
Dispersion correction	-0.021854266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.12540	-26.41348	-0.28808
y	-1.02063	0.16501	-0.85561
z	-12.66355	11.89863	-0.76492
μ [Debye]			3.00768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74087281	Eh
Final Single Point Energy	-1079.76272708
CPCM Dielectric	-0.0307189	Eh
Nuclear Repulsion	2013.73457753	Eh
Dispersion correction	-0.021854266	Eh

Report data

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