Resmethrin_RR_CONF83_water

Title:	Resmethrin_RR_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404935
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_CONF83_water
O	1.700749	-2.144870	-0.010116
O	1.166860	-1.172687	-1.955524
O	-2.365777	-2.744623	1.412533
C	1.726369	1.314404	-0.035103
C	2.712648	1.244724	-1.167321
C	2.458942	0.014267	-0.327915
C	2.092306	2.010205	1.253314
C	0.258612	1.440240	-0.366935
C	4.043766	1.879429	-1.103530
C	1.718847	-1.135329	-0.878287
C	4.663759	2.543416	-2.084701
C	6.037299	3.108464	-1.874921
C	4.099183	2.782637	-3.451666
C	0.834511	-3.265481	-0.273404
C	-0.558385	-2.946494	0.137263
C	-1.553131	-2.197275	-0.574774
C	-1.114359	-3.247627	1.333961
C	-2.624774	-2.100676	0.244776
C	-3.915754	-1.374978	0.133170
C	-3.879600	-0.092788	0.931394
C	-4.303172	-0.061631	2.256300
C	-3.363917	1.068815	0.362857
C	-4.213248	1.108824	2.999200
C	-3.274378	2.239989	1.101890
C	-3.698427	2.262681	2.424402
H	2.250355	1.219460	-2.148055
H	3.217920	-0.246018	0.401923
H	1.456063	1.655491	2.066289
H	1.940293	3.087624	1.163511
H	3.126178	1.841965	1.551436
H	-0.001503	1.026843	-1.339222
H	-0.028692	2.493483	-0.374133
H	-0.352266	0.940256	0.387703
H	4.573249	1.773076	-0.160922
H	6.042730	4.192176	-2.017262
H	6.422498	2.896870	-0.877727
H	6.743281	2.699945	-2.602771
H	3.068178	2.456363	-3.568270
H	4.138857	3.845989	-3.697798
H	4.698514	2.271217	-4.208322
H	1.236034	-4.074245	0.334333
H	0.898665	-3.565638	-1.319126
H	-1.480361	-1.781526	-1.566324
H	-0.754489	-3.799066	2.188872
H	-4.740084	-2.008399	0.469177
H	-4.088181	-1.155173	-0.920903
H	-4.709367	-0.956981	2.711693
H	-3.026646	1.055557	-0.667326
H	-4.546860	1.118882	4.028837
H	-2.872978	3.135065	0.644146
H	-3.630103	3.174944	3.002612

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	1.440645
O1	C10	1.331624
O2	C10	1.211002
O3	C17	1.351012
O3	C18	1.358456
C4	C5	1.503170
C4	C6	1.520776
C4	C7	1.509327
C4	C8	1.510052
C5	H26	1.084524
C5	C6	1.510958
C5	C9	1.476074
C6	C10	1.473846
C6	H27	1.084647
C7	H30	1.089070
C7	H29	1.091789
C7	H28	1.091584
C8	H32	1.091749
C8	H31	1.088071
C8	H33	1.092078
C9	C11	1.337149
C9	H34	1.086358
C11	C13	1.498188
C11	C12	1.499966
C12	H35	1.093033
C12	H36	1.089746
C12	H37	1.093190
C13	H39	1.092187
C13	H38	1.087668
C13	H40	1.092372
C14	H42	1.089837
C14	H41	1.088423
C14	C15	1.486795
C15	C16	1.434519
C15	C17	1.353468
C16	H43	1.077643
C16	C18	1.352558
C17	H44	1.079103
C18	C19	1.485168
C19	H45	1.092540
C19	H46	1.090466
C19	C20	1.510788
C20	C21	1.391316
C20	C22	1.392295
C21	C23	1.389227
C21	H47	1.083526
C22	H48	1.084069
C22	C24	1.387745
C23	C25	1.388099
C23	H49	1.082382
C24	H50	1.082503
C24	C25	1.389018
C25	H51	1.082229

Solvation input


CPCM Dielectric	-0.02984445Eh
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	-1079.74064365	Eh
Nuclear Repulsion	2142.33045148	Eh
Electronic Energy	-3222.07109513	Eh
One Electron Energy	-5724.17001383	Eh
Two Electron Energy	2502.09891870	Eh
Potential Energy	-2154.60415174	Eh
Kinetic Energy	1074.86350809	Eh
Virial Ratio	2.00453745
Dispersion correction	-0.024950634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.98017	-17.78256	0.19761
y	21.35527	-21.11058	0.24468
z	-5.91146	6.58377	0.67231
μ [Debye]			1.88662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74064365	Eh
Final Single Point Energy	-1079.76559428
CPCM Dielectric	-0.02984445	Eh
Nuclear Repulsion	2142.33045148	Eh
Dispersion correction	-0.024950634	Eh

Report data

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