Resmethrin_RR_CONF431_water

Title:	Resmethrin_RR_CONF431_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445127
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_CONF431_water
O	1.098383	-1.387287	-1.543012
O	0.914512	0.839107	-1.694306
O	-2.552687	-2.287616	0.871685
C	3.410270	0.615450	0.230958
C	3.816482	1.102788	-1.127777
C	2.981569	-0.150667	-1.012391
C	4.435717	-0.065615	1.103638
C	2.405962	1.418601	1.019998
C	5.208331	0.992511	-1.618318
C	1.575232	-0.146784	-1.451472
C	6.014489	2.012524	-1.927166
C	7.410101	1.768817	-2.416393
C	5.634780	3.455676	-1.804535
C	-0.281985	-1.571875	-1.902774
C	-1.158213	-1.568253	-0.701826
C	-1.454916	-0.486048	0.192972
C	-1.851713	-2.630744	-0.232932
C	-2.299542	-0.978498	1.128063
C	-2.984628	-0.364476	2.294524
C	-4.467323	-0.204362	2.060604
C	-5.349809	-1.241379	2.349725
C	-4.970589	0.974375	1.517420
C	-6.708611	-1.103367	2.099403
C	-6.329120	1.116900	1.270088
C	-7.202452	0.076602	1.559182
H	3.267139	1.976400	-1.464054
H	3.499145	-1.092217	-1.162040
H	3.947017	-0.693354	1.850912
H	5.032722	0.677845	1.635888
H	5.120313	-0.697258	0.538668
H	1.747466	2.019270	0.396214
H	2.932417	2.103698	1.687219
H	1.785272	0.769480	1.641155
H	5.600225	-0.014823	-1.727131
H	7.645158	0.706355	-2.475612
H	7.560437	2.204158	-3.407635
H	8.144039	2.241029	-1.758264
H	5.788972	3.979945	-2.751014
H	4.602035	3.612364	-1.499476
H	6.273571	3.954929	-1.070748
H	-0.322325	-2.543199	-2.393243
H	-0.588028	-0.818537	-2.629013
H	-1.092196	0.527942	0.147615
H	-1.941373	-3.651474	-0.571115
H	-2.526250	0.608499	2.474117
H	-2.810567	-0.969018	3.188606
H	-4.974550	-2.162230	2.780090
H	-4.293757	1.789745	1.290435
H	-7.382887	-1.918212	2.329248
H	-6.705591	2.042377	0.853679
H	-8.261972	0.186428	1.367886

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	1.332146
O1	C14	1.438373
O2	C10	1.211404
O3	C18	1.357793
O3	C17	1.352509
C4	C5	1.499556
C4	C7	1.508960
C4	C6	1.522050
C4	C8	1.508731
C5	H26	1.085384
C5	C9	1.479877
C5	C6	1.510478
C6	C10	1.473293
C6	H27	1.084802
C7	H29	1.091988
C7	H30	1.089420
C7	H28	1.091468
C8	H32	1.091649
C8	H31	1.087900
C8	H33	1.091994
C9	H34	1.086344
C9	C11	1.336302
C11	C12	1.498823
C11	C13	1.497299
C12	H37	1.093061
C12	H36	1.093016
C12	H35	1.089763
C13	H39	1.088198
C13	H38	1.092912
C13	H40	1.093504
C14	H42	1.090231
C14	C15	1.486629
C14	H41	1.088879
C15	C17	1.352661
C15	C16	1.435223
C16	H43	1.077868
C16	C18	1.352884
C17	H44	1.079026
C18	C19	1.485597
C19	C20	1.509549
C19	H45	1.090433
C19	H46	1.093230
C20	C22	1.392030
C20	C21	1.392040
C21	H47	1.083513
C21	C23	1.388543
C22	H48	1.083721
C22	C24	1.388198
C23	H49	1.082335
C23	C25	1.388540
C24	H50	1.082421
C24	C25	1.388706
C25	H51	1.082238

Solvation input


CPCM Dielectric	-0.03003126Eh
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	-1079.74111959	Eh
Nuclear Repulsion	2042.37958403	Eh
Electronic Energy	-3122.12070362	Eh
One Electron Energy	-5524.11476375	Eh
Two Electron Energy	2401.99406013	Eh
Potential Energy	-2154.59689873	Eh
Kinetic Energy	1074.85577914	Eh
Virial Ratio	2.00454511
Dispersion correction	-0.022381765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.22681	-29.49059	0.73622
y	13.45558	-13.84718	-0.39160
z	-0.21361	0.66710	0.45348
μ [Debye]			2.41273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74111959	Eh
Final Single Point Energy	-1079.76350136
CPCM Dielectric	-0.03003126	Eh
Nuclear Repulsion	2042.37958403	Eh
Dispersion correction	-0.022381765	Eh

Report data

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