Resmethrin_RR_CONF156_water

Title:	Resmethrin_RR_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445184
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_CONF156_water
O	1.190090	-1.531848	-0.509135
O	1.170792	0.089549	-2.049770
O	-2.747910	0.422023	0.126091
C	3.491777	1.203565	-0.230986
C	4.062831	0.585750	-1.468794
C	3.082942	-0.205937	-0.638460
C	4.360220	1.296258	0.998912
C	2.533775	2.359851	-0.371527
C	5.476205	0.135029	-1.551011
C	1.735502	-0.502046	-1.156124
C	6.485607	0.893537	-1.986898
C	7.884980	0.364304	-2.063895
C	6.314194	2.314709	-2.428006
C	-0.137595	-1.939828	-0.880933
C	-1.175138	-1.103963	-0.222696
C	-1.630088	-1.201684	1.133190
C	-1.888955	-0.097948	-0.778654
C	-2.586046	-0.257755	1.290822
C	-3.481058	0.103812	2.420324
C	-4.915544	-0.267851	2.129757
C	-5.412835	-1.509922	2.514100
C	-5.749908	0.603681	1.435125
C	-6.718552	-1.873877	2.214553
C	-7.054352	0.240052	1.128826
C	-7.542897	-1.000271	1.517752
H	3.648205	0.985009	-2.390593
H	3.505826	-0.990794	-0.020488
H	3.746653	1.404920	1.894817
H	5.014729	2.168266	0.938665
H	4.990130	0.417777	1.132725
H	1.792559	2.358794	0.429979
H	2.004921	2.367617	-1.321798
H	3.087846	3.297886	-0.301651
H	5.689980	-0.881757	-1.234101
H	7.953501	-0.669084	-1.724668
H	8.265284	0.409456	-3.087676
H	8.565116	0.966521	-1.456245
H	6.968946	2.974797	-1.853615
H	6.602400	2.434223	-3.475663
H	5.294233	2.679168	-2.316377
H	-0.209044	-2.972235	-0.543290
H	-0.252154	-1.933204	-1.964929
H	-1.294271	-1.900092	1.883776
H	-1.900104	0.336805	-1.765723
H	-3.406186	1.173439	2.633256
H	-3.128301	-0.424190	3.306712
H	-4.773476	-2.197512	3.055426
H	-5.380070	1.576992	1.135231
H	-7.091880	-2.841294	2.525030
H	-7.691243	0.928719	0.588642
H	-8.560657	-1.282752	1.282017

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	1.332877
O1	C14	1.437856
O2	C10	1.211398
O3	C17	1.351568
O3	C18	1.358270
C4	C7	1.508454
C4	C8	1.508150
C4	C6	1.523114
C4	C5	1.496652
C5	H26	1.086755
C5	C9	1.485778
C5	C6	1.508776
C6	H27	1.084768
C6	C10	1.473517
C7	H28	1.091292
C7	H29	1.091975
C7	H30	1.089230
C8	H33	1.091690
C8	H32	1.087549
C8	H31	1.091702
C9	C11	1.335749
C9	H34	1.086271
C11	C12	1.498086
C11	C13	1.497895
C12	H37	1.092927
C12	H36	1.093068
C12	H35	1.089799
C13	H38	1.092859
C13	H39	1.093129
C13	H40	1.088858
C14	H42	1.090053
C14	H41	1.088564
C14	C15	1.486083
C15	C16	1.433512
C15	C17	1.353030
C16	H43	1.078854
C16	C18	1.352666
C17	H44	1.078629
C18	C19	1.485783
C19	H46	1.090370
C19	H45	1.093182
C19	C20	1.510070
C20	C22	1.392209
C20	C21	1.392034
C21	H47	1.083787
C21	C23	1.388196
C22	H48	1.083536
C22	C24	1.388387
C23	C25	1.388619
C23	H49	1.082435
C24	H50	1.082447
C24	C25	1.388647
C25	H51	1.082221

Solvation input


CPCM Dielectric	-0.02997999Eh
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	-1079.74032669	Eh
Nuclear Repulsion	2029.91899123	Eh
Electronic Energy	-3109.65931792	Eh
One Electron Energy	-5499.35917516	Eh
Two Electron Energy	2389.69985724	Eh
Potential Energy	-2154.60322105	Eh
Kinetic Energy	1074.86289436	Eh
Virial Ratio	2.00453773
Dispersion correction	-0.022503996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.86730	-31.16872	0.69858
y	10.03184	-10.37742	-0.34558
z	-2.12577	3.16614	1.04037
μ [Debye]			3.30415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74032669	Eh
Final Single Point Energy	-1079.76283068
CPCM Dielectric	-0.02997999	Eh
Nuclear Repulsion	2029.91899123	Eh
Dispersion correction	-0.022503996	Eh

Report data

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