Spirodiclofen_CONF74_water

Title:	Spirodiclofen_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347002
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H24Cl2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Spirodiclofen_CONF74_water
Cl	1.542777	1.607800	2.337427
Cl	5.671486	0.255667	-0.793784
O	-2.133345	2.270885	0.183748
O	-1.250162	-1.113522	-0.360029
O	-0.258045	3.466679	0.170282
O	0.419253	-1.628503	1.037972
C	-2.531586	0.897944	0.049836
C	-3.443766	0.760954	-1.167696
C	-3.236136	0.459074	1.333799
C	-4.766565	1.491666	-0.966153
C	-4.561415	1.189672	1.524862
C	-5.466500	1.035556	0.308708
C	-1.215164	0.205371	-0.131604
C	-0.199091	1.070352	-0.074615
C	-0.802393	2.393066	0.111847
C	-0.668145	-3.411219	-0.209054
C	1.240504	0.876111	-0.245560
C	-0.388270	-1.993417	0.236127
C	-0.658345	-3.517444	-1.745481
C	0.373121	-4.339890	0.408517
C	-2.061972	-3.795723	0.311982
C	2.136594	1.112396	0.793844
C	1.754734	0.445517	-1.463570
C	0.669448	-3.188285	-2.410871
C	3.499873	0.930681	0.638114
C	3.113035	0.246065	-1.646784
C	3.972151	0.495434	-0.589814
H	-2.923498	1.126114	-2.056210
H	-3.638162	-0.303088	-1.324660
H	-3.419063	-0.617117	1.267005
H	-2.571931	0.619247	2.186480
H	-5.402939	1.309779	-1.834145
H	-4.596501	2.571233	-0.930245
H	-4.378185	2.250061	1.718064
H	-5.053417	0.795963	2.416174
H	-6.387708	1.603267	0.454488
H	-5.758909	-0.014548	0.205428
H	-0.940499	-4.545123	-1.988826
H	-1.445893	-2.887033	-2.162842
H	0.202220	-5.355500	0.049863
H	0.300949	-4.358660	1.496087
H	1.393308	-4.063363	0.144977
H	-2.238903	-4.849947	0.096637
H	-2.856077	-3.222013	-0.165735
H	-2.140337	-3.659842	1.391627
H	1.076664	0.264749	-2.286985
H	1.024653	-2.187859	-2.156846
H	1.452528	-3.895071	-2.137633
H	0.565371	-3.224507	-3.495543
H	4.177644	1.116355	1.459580
H	3.489037	-0.093161	-2.601666

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.726468
Cl2	C27	1.728245
O3	C15	1.338481
O3	C7	1.435791
O4	C13	1.338985
O4	C18	1.368384
O5	C15	1.205145
O6	C18	1.195078
C7	C8	1.527489
C7	C13	1.498514
C7	C9	1.528908
C8	H28	1.092464
C8	C10	1.524584
C8	H29	1.092983
C9	H31	1.092652
C9	H30	1.093669
C9	C11	1.525334
C10	H33	1.093470
C10	H32	1.091542
C10	C12	1.524210
C11	H35	1.091563
C11	H34	1.093309
C11	C12	1.523798
C12	H36	1.091866
C12	H37	1.094938
C13	C14	1.335606
C14	C15	1.465713
C14	C17	1.462664
C16	C19	1.540126
C16	C20	1.525798
C16	C18	1.512177
C16	C21	1.536905
C17	C23	1.390465
C17	C22	1.392540
C19	C24	1.521224
C19	H38	1.093139
C19	H39	1.091714
C20	H40	1.090552
C20	H42	1.089359
C20	H41	1.090124
C21	H43	1.090443
C21	H45	1.090980
C21	H44	1.089936
C22	C25	1.384125
C23	C26	1.385038
C23	H46	1.081882
C24	H47	1.091582
C24	H48	1.089688
C24	H49	1.090256
C25	H50	1.081043
C25	C27	1.385747
C26	H51	1.080857
C26	C27	1.384720

Solvation input


CPCM Dielectric	-0.04176909Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2036.17547442	Eh
Nuclear Repulsion	3000.94237423	Eh
Electronic Energy	-5037.11784865	Eh
One Electron Energy	-8760.00435690	Eh
Two Electron Energy	3722.88650826	Eh
Potential Energy	-4066.15755372	Eh
Kinetic Energy	2029.98207930	Eh
Virial Ratio	2.00305096
Dispersion correction	-0.032127459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.55518	45.18760	-2.36757
y	-32.23868	28.52120	-3.71748
z	-11.75703	10.13118	-1.62585
μ [Debye]			11.94062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17547442	Eh
Final Single Point Energy	-2036.20760188
CPCM Dielectric	-0.04176909	Eh
Nuclear Repulsion	3000.94237423	Eh
Dispersion correction	-0.032127459	Eh

Report data

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