Resmethrin_RR_CONF163_water

Title:	Resmethrin_RR_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416030
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_CONF163_water
O	1.422842	-1.647626	-1.090418
O	2.299888	-2.062730	0.923550
O	-1.908913	-2.900741	1.409070
C	1.534598	1.269779	0.118567
C	2.384203	1.084458	-1.107735
C	2.517312	0.111912	0.040382
C	1.873004	2.359703	1.105612
C	0.048850	1.023953	0.003262
C	3.531873	1.965609	-1.414271
C	2.077451	-1.296007	0.011125
C	3.718319	2.666187	-2.537366
C	4.943674	3.510147	-2.719996
C	2.763737	2.693170	-3.691512
C	0.756605	-2.926349	-1.097931
C	-0.492335	-2.846218	-0.297840
C	-1.706733	-2.188869	-0.677734
C	-0.678476	-3.257405	0.978124
C	-2.529000	-2.243131	0.394595
C	-3.851272	-1.624059	0.677276
C	-3.664722	-0.211053	1.179351
C	-3.306725	0.033469	2.503018
C	-3.778432	0.865349	0.304615
C	-3.062942	1.328314	2.940563
C	-3.538977	2.161921	0.740737
C	-3.176458	2.396800	2.060140
H	1.836637	0.714011	-1.967104
H	3.392751	0.240235	0.668613
H	2.945799	2.497781	1.233249
H	1.450626	2.130552	2.085746
H	1.450122	3.312391	0.780640
H	-0.211132	0.335264	-0.797483
H	-0.460398	1.966795	-0.205454
H	-0.360244	0.629559	0.936640
H	4.294065	2.037071	-0.643077
H	5.495459	3.212617	-3.615402
H	4.677803	4.561446	-2.858348
H	5.621092	3.443204	-1.868931
H	1.871072	2.091055	-3.536234
H	2.439664	3.717262	-3.891921
H	3.250623	2.342188	-4.604526
H	1.422177	-3.712067	-0.741060
H	0.542661	-3.115493	-2.147911
H	-1.923350	-1.717694	-1.624051
H	-0.057711	-3.800140	1.673462
H	-4.400298	-2.222832	1.406939
H	-4.438792	-1.616600	-0.241346
H	-3.216438	-0.793400	3.197695
H	-4.055869	0.687024	-0.727700
H	-2.783628	1.503233	3.971635
H	-3.635297	2.988207	0.048185
H	-2.987425	3.406073	2.401862

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	1.441895
O1	C10	1.328738
O2	C10	1.212379
O3	C17	1.351628
O3	C18	1.358719
C4	C6	1.520689
C4	C5	1.503326
C4	C7	1.508877
C4	C8	1.510355
C5	H26	1.084239
C5	C9	1.479033
C5	C6	1.510542
C6	H27	1.085143
C6	C10	1.475320
C7	H28	1.089149
C7	H30	1.091811
C7	H29	1.091593
C8	H32	1.091717
C8	H31	1.087693
C8	H33	1.092748
C9	H34	1.086639
C9	C11	1.336755
C11	C13	1.498001
C11	C12	1.499039
C12	H36	1.093187
C12	H35	1.093043
C12	H37	1.089811
C13	H38	1.087890
C13	H39	1.092681
C13	H40	1.092630
C14	H42	1.088120
C14	H41	1.089815
C14	C15	1.485402
C15	C17	1.353443
C15	C16	1.432197
C16	H43	1.079094
C16	C18	1.352389
C17	H44	1.078613
C18	C19	1.487132
C19	H46	1.090459
C19	C20	1.511114
C19	H45	1.091955
C20	C21	1.392856
C20	C22	1.391666
C21	C23	1.388344
C21	H47	1.083716
C22	C24	1.388755
C22	H48	1.083718
C23	C25	1.389134
C23	H49	1.082461
C24	C25	1.388313
C24	H50	1.082430
C25	H51	1.082192

Solvation input


CPCM Dielectric	-0.03155697Eh
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	-1079.73820776	Eh
Nuclear Repulsion	2182.84207362	Eh
Electronic Energy	-3262.58028138	Eh
One Electron Energy	-5805.02363327	Eh
Two Electron Energy	2542.44335189	Eh
Potential Energy	-2154.59751285	Eh
Kinetic Energy	1074.85930509	Eh
Virial Ratio	2.00453911
Dispersion correction	-0.026684371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.60837	-12.39239	-0.78401
y	23.06915	-22.08917	0.97998
z	-10.57060	9.23901	-1.33160
μ [Debye]			4.65100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73820776	Eh
Final Single Point Energy	-1079.76489213
CPCM Dielectric	-0.03155697	Eh
Nuclear Repulsion	2182.84207362	Eh
Dispersion correction	-0.026684371	Eh

Report data

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