Resmethrin_RR_CONF106_water

Title:	Resmethrin_RR_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409249
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_CONF106_water
O	1.575910	-1.961188	-0.373088
O	0.816599	-0.708562	-2.064977
O	-2.305224	-2.829230	1.322890
C	1.560148	1.523830	0.071173
C	2.450326	1.573784	-1.123864
C	2.252043	0.253617	-0.413595
C	2.063311	2.067265	1.385893
C	0.070388	1.695117	-0.102130
C	3.779771	2.238142	-1.104166
C	1.477669	-0.821314	-1.055637
C	4.818910	1.872748	-1.859674
C	6.122292	2.608673	-1.810708
C	4.777421	0.714772	-2.807873
C	0.707830	-3.053210	-0.733461
C	-0.645577	-2.842564	-0.153245
C	-1.732214	-2.067111	-0.676714
C	-1.057858	-3.278805	1.059968
C	-2.708325	-2.086669	0.259944
C	-4.009141	-1.375222	0.370663
C	-3.825621	-0.045030	1.064037
C	-3.711031	0.025151	2.450435
C	-3.707988	1.125941	0.320980
C	-3.480171	1.240374	3.079867
C	-3.481005	2.343871	0.948641
C	-3.362037	2.404029	2.330451
H	1.921991	1.637420	-2.072132
H	3.061401	-0.087526	0.222342
H	1.901781	3.145796	1.441076
H	3.126114	1.881380	1.538379
H	1.524032	1.611034	2.217708
H	-0.195252	2.745101	0.036073
H	-0.478945	1.117797	0.644585
H	-0.288305	1.400437	-1.086388
H	3.894244	3.094778	-0.445943
H	6.383290	3.009190	-2.793531
H	6.101285	3.437050	-1.102934
H	6.937849	1.939513	-1.524937
H	5.544782	-0.020129	-2.551119
H	3.816632	0.203221	-2.824222
H	4.998510	1.044471	-3.826192
H	1.179250	-3.934297	-0.302368
H	0.676938	-3.182125	-1.815241
H	-1.780626	-1.556461	-1.624606
H	-0.594014	-3.896751	1.813080
H	-4.731985	-1.991726	0.909683
H	-4.405257	-1.218261	-0.633014
H	-3.805278	-0.876136	3.044546
H	-3.794967	1.085503	-0.758427
H	-3.394170	1.278800	4.158172
H	-3.395847	3.245852	0.356344
H	-3.182749	3.351782	2.821207

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	1.440814
O1	C10	1.332230
O2	C10	1.211814
O3	C17	1.351728
O3	C18	1.357844
C4	C5	1.490981
C4	C6	1.525503
C4	C7	1.508968
C4	C8	1.509556
C5	H26	1.087382
C5	C9	1.486332
C5	C6	1.512164
C6	H27	1.084368
C6	C10	1.472192
C7	H29	1.089658
C7	H28	1.091955
C7	H30	1.091277
C8	H32	1.092084
C8	H33	1.088237
C8	H31	1.091848
C9	C11	1.335708
C9	H34	1.086364
C11	C12	1.497594
C11	C13	1.497234
C12	H36	1.089768
C12	H35	1.092920
C12	H37	1.092965
C13	H40	1.092957
C13	H38	1.093090
C13	H39	1.088608
C14	H42	1.089872
C14	H41	1.088298
C14	C15	1.487526
C15	C16	1.433920
C15	C17	1.353576
C16	H43	1.077778
C16	C18	1.352961
C17	H44	1.078975
C18	C19	1.486788
C19	H45	1.092302
C19	H46	1.090372
C19	C20	1.511244
C20	C21	1.392895
C20	C22	1.391813
C21	C23	1.387893
C21	H47	1.083591
C22	H48	1.083660
C22	C24	1.388824
C23	H49	1.082411
C23	C25	1.389127
C24	C25	1.388226
C24	H50	1.082422
C25	H51	1.082230

Solvation input


CPCM Dielectric	-0.02840430Eh
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	-1079.73841898	Eh
Nuclear Repulsion	2166.55284486	Eh
Electronic Energy	-3246.29126383	Eh
One Electron Energy	-5772.85533680	Eh
Two Electron Energy	2526.56407296	Eh
Potential Energy	-2154.59749781	Eh
Kinetic Energy	1074.85907883	Eh
Virial Ratio	2.00453952
Dispersion correction	-0.025967971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.51469	-19.07825	0.43644
y	16.94593	-16.98967	-0.04374
z	-3.62816	4.28960	0.66144
μ [Debye]			2.01732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73841898	Eh
Final Single Point Energy	-1079.76438695
CPCM Dielectric	-0.0284043	Eh
Nuclear Repulsion	2166.55284486	Eh
Dispersion correction	-0.025967971	Eh

Report data

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