Resmethrin_RS_CONF592_water

Title:	Resmethrin_RS_CONF592_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404767
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_RS_CONF592_water
O	2.056427	1.461899	0.261408
O	4.138439	2.217492	0.018156
O	-1.991310	2.207048	-0.741662
C	3.102069	-1.313711	0.562505
C	2.910730	-1.107684	-0.904474
C	3.751872	-0.112925	-0.107938
C	1.963762	-1.171121	1.545327
C	4.082641	-2.387700	0.975252
C	1.628238	-0.707673	-1.541726
C	3.350738	1.294109	0.068658
C	0.512704	-1.440643	-1.568435
C	-0.723619	-0.942873	-2.254438
C	0.382826	-2.790072	-0.934272
C	1.484421	2.780050	0.226242
C	0.020608	2.560356	0.125292
C	-0.862517	2.118546	1.162110
C	-0.721239	2.590406	-1.004979
C	-2.067827	1.915387	0.582694
C	-3.349336	1.364352	1.092280
C	-3.480261	-0.101813	0.752055
C	-4.277977	-0.527248	-0.303823
C	-2.759602	-1.049283	1.475246
C	-4.358747	-1.876243	-0.629637
C	-2.841362	-2.395907	1.155388
C	-3.641124	-2.813691	0.098271
H	3.534076	-1.741908	-1.531128
H	4.822632	-0.196806	-0.251300
H	1.608815	-2.165014	1.822277
H	2.299345	-0.683193	2.462162
H	1.108770	-0.621884	1.162085
H	4.494111	-2.180908	1.964888
H	3.586290	-3.359173	1.019809
H	4.916708	-2.471922	0.277894
H	1.622931	0.239447	-2.073811
H	-1.054368	-1.639045	-3.029113
H	-0.573286	0.031869	-2.717528
H	-1.552481	-0.857703	-1.545625
H	0.072360	-3.527733	-1.678862
H	-0.395727	-2.785688	-0.167520
H	1.305891	-3.144297	-0.479551
H	1.859794	3.332962	-0.635988
H	1.755024	3.324877	1.131958
H	-0.621596	1.963001	2.202002
H	-0.492876	2.859969	-2.024256
H	-4.194274	1.923210	0.684561
H	-3.367650	1.498416	2.174565
H	-4.844082	0.198943	-0.874508
H	-2.130860	-0.729063	2.298122
H	-4.983971	-2.193180	-1.454124
H	-2.280836	-3.120630	1.731535
H	-3.704848	-3.864161	-0.153075

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	1.319298
O1	C14	1.437341
O2	C10	1.214767
O3	C17	1.352546
O3	C18	1.358249
C4	C5	1.493682
C4	C7	1.510634
C4	C8	1.511732
C4	C6	1.521060
C5	C6	1.526936
C5	C9	1.486904
C5	H26	1.087886
C6	C10	1.473716
C6	H27	1.083566
C7	H28	1.091106
C7	H29	1.091456
C7	H30	1.086070
C8	H32	1.091838
C8	H31	1.091536
C8	H33	1.090445
C9	H34	1.086360
C9	C11	1.335056
C11	C13	1.496659
C11	C12	1.498956
C12	H35	1.092782
C12	H37	1.093930
C12	H36	1.089575
C13	H40	1.088253
C13	H38	1.093136
C13	H39	1.092736
C14	C15	1.483646
C14	H42	1.091047
C14	H41	1.090897
C15	C17	1.352314
C15	C16	1.431816
C16	H43	1.078709
C16	C18	1.352689
C17	H44	1.078768
C18	C19	1.485120
C19	H45	1.092006
C19	H46	1.090710
C19	C20	1.510806
C20	C21	1.390045
C20	C22	1.392858
C21	H47	1.083286
C21	C23	1.390132
C22	H48	1.083966
C22	C24	1.386503
C23	H49	1.082189
C23	C25	1.386954
C24	C25	1.389841
C24	H50	1.082293
C25	H51	1.081999

Solvation input


CPCM Dielectric	-0.03297350Eh
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	-1079.73407318	Eh
Nuclear Repulsion	2266.00011942	Eh
Electronic Energy	-3345.73419261	Eh
One Electron Energy	-5970.96447968	Eh
Two Electron Energy	2625.23028708	Eh
Potential Energy	-2154.61980017	Eh
Kinetic Energy	1074.88572699	Eh
Virial Ratio	2.00451057
Dispersion correction	-0.031010771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.73127	-4.12048	-1.38921
y	-18.63907	17.47999	-1.15908
z	0.30427	0.03649	0.34076
μ [Debye]			4.67959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73407318	Eh
Final Single Point Energy	-1079.76508395
CPCM Dielectric	-0.0329735	Eh
Nuclear Repulsion	2266.00011942	Eh
Dispersion correction	-0.031010771	Eh

Report data

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