Resmethrin_RS_CONF526_water

Title:	Resmethrin_RS_CONF526_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404769
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_CONF526_water
O	2.067213	1.457577	0.213328
O	4.145008	2.231362	-0.013787
O	-2.007172	2.233971	-0.731850
C	3.153811	-1.300766	0.540184
C	2.925230	-1.112202	-0.923911
C	3.776495	-0.101983	-0.159191
C	2.042815	-1.149852	1.553275
C	4.150575	-2.364691	0.940303
C	1.625221	-0.726520	-1.535021
C	3.364605	1.301425	0.025840
C	0.506819	-1.454628	-1.510087
C	-0.750766	-0.959971	-2.158375
C	0.393152	-2.791888	-0.847460
C	1.484997	2.771001	0.203130
C	0.020710	2.545274	0.113945
C	-0.848701	2.072586	1.149072
C	-0.740016	2.620270	-1.001971
C	-2.065691	1.899673	0.583300
C	-3.348315	1.354601	1.098599
C	-3.494615	-0.110792	0.760420
C	-4.283095	-0.529430	-0.305502
C	-2.797090	-1.065342	1.496962
C	-4.374190	-1.878265	-0.629973
C	-2.888269	-2.411659	1.177663
C	-3.675993	-2.822341	0.108723
H	3.536802	-1.749340	-1.559274
H	4.844762	-0.175013	-0.325643
H	2.401423	-0.641195	2.450025
H	1.172555	-0.614944	1.184627
H	1.704864	-2.140908	1.859814
H	4.580015	-2.149170	1.920532
H	3.661497	-3.339116	1.001237
H	4.971727	-2.448553	0.227513
H	1.606505	0.209676	-2.085582
H	-1.120660	-1.670216	-2.902196
H	-0.609520	0.002397	-2.649833
H	-1.548584	-0.848581	-1.418172
H	-0.350446	-2.768870	-0.047001
H	1.332712	-3.147480	-0.429222
H	0.043427	-3.538375	-1.565369
H	1.847257	3.340418	-0.654345
H	1.760103	3.304647	1.114398
H	-0.591678	1.882057	2.179363
H	-0.525469	2.924955	-2.014392
H	-4.190462	1.920729	0.695002
H	-3.361477	1.488180	2.181187
H	-4.832880	0.201861	-0.885882
H	-2.176579	-0.750125	2.328056
H	-4.991776	-2.190012	-1.462390
H	-2.344293	-3.141685	1.763153
H	-3.747990	-3.872590	-0.142049

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	1.320137
O1	C14	1.436719
O2	C10	1.214653
O3	C17	1.351990
O3	C18	1.358234
C4	C5	1.493780
C4	C7	1.511106
C4	C8	1.511810
C4	C6	1.521164
C5	C6	1.526431
C5	C9	1.487357
C5	H26	1.087957
C6	C10	1.474260
C6	H27	1.083621
C7	H30	1.091040
C7	H28	1.091555
C7	H29	1.085993
C8	H32	1.091977
C8	H31	1.091658
C8	H33	1.090593
C9	H34	1.086246
C9	C11	1.334761
C11	C13	1.496749
C11	C12	1.498827
C12	H37	1.093993
C12	H35	1.092950
C12	H36	1.089786
C13	H39	1.088183
C13	H40	1.093135
C13	H38	1.092796
C14	C15	1.484265
C14	H42	1.091270
C14	H41	1.091206
C15	C17	1.352626
C15	C16	1.432061
C16	H43	1.078824
C16	C18	1.353167
C17	H44	1.078823
C18	C19	1.485854
C19	H45	1.092064
C19	H46	1.090877
C19	C20	1.511008
C20	C21	1.390377
C20	C22	1.392911
C21	H47	1.083463
C21	C23	1.390301
C22	H48	1.084026
C22	C24	1.386663
C23	H49	1.082366
C23	C25	1.387238
C24	C25	1.389893
C24	H50	1.082426
C25	H51	1.082171

Solvation input


CPCM Dielectric	-0.03289267Eh
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	-1079.73413183	Eh
Nuclear Repulsion	2264.13541214	Eh
Electronic Energy	-3343.86954398	Eh
One Electron Energy	-5967.23407340	Eh
Two Electron Energy	2623.36452943	Eh
Potential Energy	-2154.60664947	Eh
Kinetic Energy	1074.87251763	Eh
Virial Ratio	2.00452297
Dispersion correction	-0.031019148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.91226	-4.28954	-1.37728
y	-18.59525	17.44268	-1.15257
z	0.67816	-0.30808	0.37008
μ [Debye]			4.66079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73413183	Eh
Final Single Point Energy	-1079.76515098
CPCM Dielectric	-0.03289267	Eh
Nuclear Repulsion	2264.13541214	Eh
Dispersion correction	-0.031019148	Eh

Report data

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