Resmethrin_RR_CONF490_water

Title:	Resmethrin_RR_CONF490_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409150
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_CONF490_water
O	1.858257	-2.331937	-0.719073
O	1.870890	-1.322966	1.275518
O	-2.325268	-2.337949	0.943369
C	4.188654	0.377293	0.059579
C	2.909699	1.125076	-0.117773
C	3.006577	-0.326987	-0.583151
C	5.351499	0.646141	-0.866552
C	4.634853	0.030894	1.459256
C	2.734439	2.209838	-1.104270
C	2.202828	-1.345261	0.111099
C	1.682798	3.032230	-1.180689
C	1.644094	4.140556	-2.188382
C	0.473201	2.949650	-0.299505
C	0.994632	-3.361853	-0.214680
C	-0.387750	-2.856874	-0.007462
C	-1.218140	-2.195953	-0.970213
C	-1.111406	-2.905320	1.132916
C	-2.378999	-1.900971	-0.341413
C	-3.608647	-1.189043	-0.768568
C	-3.839183	0.084489	0.010472
C	-5.021281	0.284264	0.713839
C	-2.866523	1.082650	0.034491
C	-5.234468	1.459579	1.424593
C	-3.074502	2.254626	0.745573
C	-4.261230	2.447796	1.443145
H	2.338337	1.237478	0.797761
H	3.093640	-0.475658	-1.653223
H	5.048670	0.789022	-1.903073
H	6.048650	-0.193091	-0.844514
H	5.897772	1.536962	-0.551261
H	5.163636	-0.923899	1.479116
H	3.817016	-0.018509	2.173731
H	5.329412	0.795125	1.813234
H	3.541799	2.357355	-1.815022
H	1.522211	5.109790	-1.697658
H	2.550053	4.181226	-2.792526
H	0.791069	4.028322	-2.862293
H	0.423724	3.808563	0.375336
H	-0.435787	2.982967	-0.904502
H	0.431947	2.046597	0.306403
H	1.398405	-3.795248	0.701750
H	1.019932	-4.130572	-0.985794
H	-0.975729	-1.965637	-1.995928
H	-0.904913	-3.299795	2.115736
H	-4.480294	-1.841298	-0.669376
H	-3.506304	-0.965700	-1.832458
H	-5.783683	-0.485780	0.706777
H	-1.937535	0.940982	-0.506790
H	-6.160501	1.598373	1.967581
H	-2.309831	3.021390	0.753828
H	-4.423196	3.362121	1.998978

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	1.334708
O1	C14	1.435614
O2	C10	1.211013
O3	C17	1.353255
O3	C18	1.358124
C4	C5	1.492099
C4	C7	1.510697
C4	C6	1.518690
C4	C8	1.509365
C5	C9	1.476686
C5	H26	1.085031
C5	C6	1.527890
C6	C10	1.471352
C6	H27	1.083853
C7	H30	1.091506
C7	H28	1.089264
C7	H29	1.091245
C8	H32	1.087094
C8	H31	1.091621
C8	H33	1.091678
C9	H34	1.085707
C9	C11	1.337205
C11	C12	1.498442
C11	C13	1.498809
C12	H37	1.092888
C12	H36	1.089681
C12	H35	1.093197
C13	H38	1.093430
C13	H40	1.088270
C13	H39	1.092424
C14	H42	1.089122
C14	H41	1.091196
C14	C15	1.486245
C15	C17	1.351476
C15	C16	1.432918
C16	C18	1.352774
C16	H43	1.078842
C17	H44	1.078974
C18	C19	1.483690
C19	H46	1.091887
C19	H45	1.093181
C19	C20	1.510607
C20	C21	1.389961
C20	C22	1.393905
C21	C23	1.389959
C21	H47	1.083639
C22	C24	1.386514
C22	H48	1.084469
C23	H49	1.082422
C23	C25	1.387123
C24	H50	1.082921
C24	C25	1.390052
C25	H51	1.082208

Solvation input


CPCM Dielectric	-0.03199782Eh
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	-1079.74051457	Eh
Nuclear Repulsion	2147.93874871	Eh
Electronic Energy	-3227.67926328	Eh
One Electron Energy	-5735.49674584	Eh
Two Electron Energy	2507.81748256	Eh
Potential Energy	-2154.60585821	Eh
Kinetic Energy	1074.86534364	Eh
Virial Ratio	2.00453561
Dispersion correction	-0.024160092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.29896	-16.11515	0.18381
y	18.64289	-18.48663	0.15626
z	-5.44308	4.15340	-1.28968
μ [Debye]			3.33496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74051457	Eh
Final Single Point Energy	-1079.76467466
CPCM Dielectric	-0.03199782	Eh
Nuclear Repulsion	2147.93874871	Eh
Dispersion correction	-0.024160092	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License