Resmethrin_RR_CONF57_water

Title:	Resmethrin_RR_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415958
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_CONF57_water
O	1.705799	-2.244281	-0.159555
O	1.019512	-1.215162	-2.027718
O	-2.151966	-3.309229	1.575613
C	1.513275	1.251960	-0.098824
C	2.529236	1.223759	-1.203019
C	2.296482	-0.022225	-0.391961
C	1.855128	1.952091	1.192556
C	0.050935	1.352725	-0.459008
C	3.838865	1.914551	-1.094782
C	1.612614	-1.191532	-0.971549
C	4.121202	3.105430	-1.629653
C	5.485952	3.711432	-1.507925
C	3.126576	3.923931	-2.393735
C	0.899113	-3.405132	-0.434326
C	-0.459577	-3.218180	0.140609
C	-1.514674	-2.367045	-0.325174
C	-0.908886	-3.760582	1.296499
C	-2.512015	-2.452619	0.585903
C	-3.811123	-1.735156	0.718465
C	-3.587388	-0.268056	0.999327
C	-3.102857	0.147794	2.238293
C	-3.812570	0.686572	0.013362
C	-2.847732	1.489057	2.483594
C	-3.560388	2.031591	0.257223
C	-3.075237	2.436621	1.492125
H	2.094972	1.203288	-2.198575
H	3.049213	-0.263512	0.351296
H	1.222201	1.588993	2.004413
H	1.685951	3.026805	1.098220
H	2.893365	1.804384	1.488097
H	-0.252007	2.401556	-0.456743
H	-0.571221	0.830865	0.272202
H	-0.177297	0.953435	-1.444870
H	4.620972	1.397672	-0.545800
H	6.176186	3.066139	-0.964970
H	5.914841	3.910195	-2.493540
H	5.443213	4.673901	-0.991813
H	2.115027	3.523095	-2.350079
H	3.096771	4.946048	-2.009028
H	3.412666	4.000959	-3.446178
H	1.411652	-4.229899	0.057142
H	0.873500	-3.614583	-1.503473
H	-1.526201	-1.756159	-1.213278
H	-0.472929	-4.457362	1.995657
H	-4.398784	-2.190525	1.517908
H	-4.387148	-1.849057	-0.201288
H	-2.922141	-0.584162	3.017165
H	-4.187548	0.376518	-0.954838
H	-2.472391	1.796403	3.451285
H	-3.740780	2.761561	-0.521342
H	-2.877396	3.483246	1.683584

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	1.440075
O1	C10	1.332778
O2	C10	1.211537
O3	C17	1.351618
O3	C18	1.357550
C4	C6	1.524103
C4	C5	1.500739
C4	C7	1.508214
C4	C8	1.509412
C5	C6	1.504814
C5	H26	1.086341
C5	C9	1.484600
C6	H27	1.085014
C6	C10	1.473389
C7	H30	1.089540
C7	H29	1.092030
C7	H28	1.091581
C8	H31	1.091708
C8	H33	1.087863
C8	H32	1.092742
C9	C11	1.335662
C9	H34	1.086387
C11	C12	1.498198
C11	C13	1.497680
C12	H37	1.092952
C12	H35	1.089783
C12	H36	1.093110
C13	H40	1.093351
C13	H39	1.092525
C13	H38	1.088948
C14	H42	1.089771
C14	H41	1.088337
C14	C15	1.487125
C15	C16	1.433393
C15	C17	1.353573
C16	H43	1.077981
C16	C18	1.353541
C17	H44	1.079066
C18	C19	1.489969
C19	C20	1.510405
C19	H46	1.091203
C19	H45	1.091703
C20	C21	1.393821
C20	C22	1.390737
C21	C23	1.387173
C21	H47	1.084002
C22	C24	1.390014
C22	H48	1.083584
C23	H49	1.082482
C23	C25	1.390197
C24	C25	1.387229
C24	H50	1.082387
C25	H51	1.082230

Solvation input


CPCM Dielectric	-0.02898616Eh
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	-1079.73857298	Eh
Nuclear Repulsion	2172.88032306	Eh
Electronic Energy	-3252.61889604	Eh
One Electron Energy	-5785.34702115	Eh
Two Electron Energy	2532.72812510	Eh
Potential Energy	-2154.58732411	Eh
Kinetic Energy	1074.84875112	Eh
Virial Ratio	2.00454931
Dispersion correction	-0.026588024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.82957	-14.69733	0.13224
y	25.00812	-24.58099	0.42713
z	-3.86204	4.67059	0.80855
μ [Debye]			2.34848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73857298	Eh
Final Single Point Energy	-1079.76516101
CPCM Dielectric	-0.02898616	Eh
Nuclear Repulsion	2172.88032306	Eh
Dispersion correction	-0.026588024	Eh

Report data

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