Resmethrin_RR_CONF87_water

Title:	Resmethrin_RR_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409073
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_CONF87_water
O	1.741749	-2.386686	-0.778416
O	2.018306	-1.584442	1.291688
O	-2.554369	-2.521746	-0.651664
C	3.896469	0.494512	-0.149650
C	2.537845	1.087752	0.057574
C	2.670826	-0.275801	-0.605013
C	4.777034	1.022029	-1.257093
C	4.679222	0.058493	1.064241
C	2.012154	2.220799	-0.728937
C	2.131847	-1.455880	0.092364
C	1.431214	3.320892	-0.237131
C	0.912828	4.389932	-1.151788
C	1.237665	3.607743	1.220359
C	0.950805	-3.492255	-0.297972
C	-0.462930	-3.062354	-0.132122
C	-1.065801	-2.397125	0.985374
C	-1.419148	-3.109348	-1.089238
C	-2.327957	-2.082881	0.615410
C	-3.393085	-1.280589	1.264925
C	-3.482374	0.108086	0.669426
C	-4.671739	0.576910	0.123775
C	-2.364332	0.941433	0.657120
C	-4.746676	1.852176	-0.425518
C	-2.435687	2.213362	0.110197
C	-3.628868	2.673380	-0.434997
H	2.197631	1.036474	1.086187
H	2.525377	-0.291215	-1.679344
H	4.222323	1.257837	-2.164393
H	5.537916	0.285003	-1.519722
H	5.292281	1.929133	-0.935648
H	5.310139	-0.802984	0.837205
H	4.049335	-0.197163	1.912858
H	5.336091	0.870893	1.380553
H	2.103816	2.137922	-1.808056
H	-0.164145	4.525594	-1.018661
H	1.374304	5.355238	-0.929380
H	1.095774	4.160638	-2.201181
H	1.605262	2.824167	1.879581
H	1.749477	4.533847	1.494142
H	0.179808	3.765582	1.445639
H	1.369859	-3.900520	0.621322
H	1.036907	-4.250589	-1.073850
H	-0.614089	-2.170716	1.937554
H	-1.433369	-3.517336	-2.088196
H	-3.158624	-1.214486	2.329235
H	-4.360720	-1.781356	1.185917
H	-5.548207	-0.060197	0.124727
H	-1.427201	0.591647	1.075372
H	-5.680083	2.200670	-0.848480
H	-1.557768	2.847815	0.108956
H	-3.684158	3.665627	-0.863500

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	1.332979
O1	C14	1.441770
O2	C10	1.211527
O3	C18	1.359905
O3	C17	1.351101
C4	C7	1.510000
C4	C6	1.517544
C4	C8	1.508757
C4	C5	1.496908
C5	H26	1.084629
C5	C9	1.476058
C5	C6	1.521835
C6	C10	1.472895
C6	H27	1.084242
C7	H30	1.091624
C7	H28	1.089267
C7	H29	1.091386
C8	H33	1.091569
C8	H31	1.091670
C8	H32	1.087322
C9	C11	1.337748
C9	H34	1.086171
C11	C13	1.498006
C11	C12	1.499389
C12	H35	1.093617
C12	H37	1.089619
C12	H36	1.092813
C13	H39	1.092967
C13	H38	1.087976
C13	H40	1.093035
C14	H42	1.088334
C14	C15	1.486932
C14	H41	1.089673
C15	C17	1.353748
C15	C16	1.433451
C16	C18	1.352280
C16	H43	1.077939
C17	H44	1.079154
C18	C19	1.483253
C19	C20	1.513608
C19	H45	1.091832
C19	H46	1.092395
C20	C22	1.394502
C20	C21	1.390007
C21	C23	1.390554
C21	H47	1.083560
C22	H48	1.084205
C22	C24	1.386369
C23	C25	1.387069
C23	H49	1.082402
C24	H50	1.083178
C24	C25	1.390156
C25	H51	1.082232

Solvation input


CPCM Dielectric	-0.03011281Eh
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	-1079.73967966	Eh
Nuclear Repulsion	2171.23676917	Eh
Electronic Energy	-3250.97644883	Eh
One Electron Energy	-5781.93884439	Eh
Two Electron Energy	2530.96239556	Eh
Potential Energy	-2154.59237771	Eh
Kinetic Energy	1074.85269805	Eh
Virial Ratio	2.00454665
Dispersion correction	-0.024972181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.04069	-15.98324	0.05745
y	21.57485	-21.16957	0.40528
z	0.10311	-0.71343	-0.61032
μ [Debye]			1.86791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73967966	Eh
Final Single Point Energy	-1079.76465184
CPCM Dielectric	-0.03011281	Eh
Nuclear Repulsion	2171.23676917	Eh
Dispersion correction	-0.024972181	Eh

Report data

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