Resmethrin_RR_CONF70_water

Title:	Resmethrin_RR_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404973
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_CONF70_water
O	1.718722	-1.955060	0.022043
O	1.033778	-1.130708	-1.941754
O	-2.619805	-2.636626	-0.370037
C	1.126019	1.510076	-0.188627
C	2.190872	1.516221	-1.232373
C	2.058716	0.310325	-0.331670
C	1.309529	2.323859	1.068483
C	-0.319050	1.405722	-0.614016
C	3.400140	2.376297	-1.142976
C	1.554261	-0.966388	-0.860735
C	4.596668	2.051644	-1.639840
C	5.767215	2.979972	-1.535785
C	4.873943	0.754909	-2.335580
C	0.999524	-3.178373	-0.211666
C	-0.452692	-2.942761	-0.001896
C	-1.063981	-2.449519	1.195463
C	-1.445397	-3.031136	-0.915439
C	-2.376294	-2.275868	0.916703
C	-3.495830	-1.685743	1.698998
C	-3.467028	-0.177314	1.615166
C	-2.805358	0.564348	2.589889
C	-4.044717	0.490944	0.538993
C	-2.724375	1.947311	2.495700
C	-3.966358	1.874222	0.442870
C	-3.306506	2.606575	1.421070
H	1.822960	1.347519	-2.241990
H	2.789830	0.213549	0.463264
H	2.342919	2.337880	1.414536
H	0.694524	1.919802	1.875328
H	0.997150	3.357506	0.905762
H	-0.905533	0.850524	0.121979
H	-0.449378	0.925491	-1.581682
H	-0.748759	2.406539	-0.690370
H	3.284098	3.342886	-0.660447
H	6.148152	3.243058	-2.525833
H	5.515824	3.903036	-1.013844
H	6.595577	2.504893	-1.004081
H	5.240948	0.934209	-3.349360
H	5.662061	0.201101	-1.818892
H	4.001696	0.107653	-2.407416
H	1.404054	-3.874468	0.521384
H	1.206360	-3.576943	-1.205777
H	-0.581106	-2.235056	2.136326
H	-1.467677	-3.347866	-1.946395
H	-3.398474	-1.997872	2.739514
H	-4.450311	-2.071931	1.336350
H	-2.350692	0.054445	3.431245
H	-4.562111	-0.072676	-0.228452
H	-2.210580	2.509390	3.265012
H	-4.423145	2.381209	-0.397343
H	-3.247301	3.684605	1.346698

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	1.335596
O1	C14	1.438180
O2	C10	1.210994
O3	C18	1.358361
O3	C17	1.353638
C4	C7	1.508723
C4	C5	1.491092
C4	C6	1.526364
C4	C8	1.509990
C5	H26	1.087725
C5	C9	1.486624
C5	C6	1.510932
C6	C10	1.471183
C6	H27	1.084349
C7	H29	1.092013
C7	H28	1.089883
C7	H30	1.092010
C8	H33	1.091840
C8	H32	1.088111
C8	H31	1.092655
C9	C11	1.335647
C9	H34	1.086552
C11	C12	1.497598
C11	C13	1.497484
C12	H37	1.092974
C12	H36	1.089801
C12	H35	1.092942
C13	H38	1.092973
C13	H39	1.093069
C13	H40	1.088538
C14	H41	1.088832
C14	H42	1.090823
C14	C15	1.486085
C15	C16	1.432002
C15	C17	1.351974
C16	H43	1.079067
C16	C18	1.352785
C17	H44	1.078742
C18	C19	1.487815
C19	C20	1.511031
C19	H46	1.091645
C19	H45	1.090677
C20	C22	1.392279
C20	C21	1.392104
C21	H47	1.083791
C21	C23	1.388530
C22	C24	1.388826
C22	H48	1.083668
C23	H49	1.082478
C23	C25	1.388645
C24	H50	1.082427
C24	C25	1.388748
C25	H51	1.082213

Solvation input


CPCM Dielectric	-0.02994417Eh
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	-1079.73817453	Eh
Nuclear Repulsion	2198.99381617	Eh
Electronic Energy	-3278.73199071	Eh
One Electron Energy	-5837.80335345	Eh
Two Electron Energy	2559.07136274	Eh
Potential Energy	-2154.59684871	Eh
Kinetic Energy	1074.85867417	Eh
Virial Ratio	2.00453967
Dispersion correction	-0.027530045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.59375	-17.17523	0.41852
y	17.80222	-17.63859	0.16364
z	-1.27747	2.51259	1.23513
μ [Debye]			3.34077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73817453	Eh
Final Single Point Energy	-1079.76570458
CPCM Dielectric	-0.02994417	Eh
Nuclear Repulsion	2198.99381617	Eh
Dispersion correction	-0.027530045	Eh

Report data

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