Spirodiclofen_CONF69_water

Title:	Spirodiclofen_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347005
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_CONF69_water
Cl	1.526614	1.434867	2.369100
Cl	5.511440	-0.168102	-0.828783
O	-2.156919	2.369265	0.277240
O	-1.336067	-0.984767	-0.531994
O	-0.241184	3.499056	0.369399
O	0.054446	-1.635784	1.092212
C	-2.601687	1.021360	0.044093
C	-3.517966	0.996746	-1.177478
C	-3.312906	0.505305	1.295574
C	-4.831273	1.725328	-0.917487
C	-4.628810	1.235694	1.540903
C	-5.535150	1.176797	0.317742
C	-1.308537	0.308467	-0.187948
C	-0.264215	1.127829	-0.057272
C	-0.819567	2.451916	0.225006
C	-0.571435	-3.235619	-0.627368
C	1.157380	0.838221	-0.239811
C	-0.528696	-1.904099	0.083511
C	0.633494	-4.083741	-0.196266
C	-1.865121	-3.931396	-0.170687
C	-0.598003	-3.057204	-2.147324
C	2.071440	0.949688	0.804595
C	1.627339	0.394300	-1.472371
C	1.996213	-3.567664	-0.635867
C	3.412538	0.650291	0.636011
C	2.961392	0.080165	-1.668289
C	3.841227	0.216013	-0.607720
H	-2.993046	1.421912	-2.035963
H	-3.726745	-0.049421	-1.416002
H	-3.510990	-0.560489	1.151743
H	-2.645348	0.593766	2.155847
H	-5.469677	1.619883	-1.796559
H	-4.648345	2.796628	-0.795924
H	-4.434040	2.278126	1.807596
H	-5.123770	0.785278	2.403322
H	-6.454822	1.734465	0.505446
H	-5.830408	0.138318	0.134961
H	0.617918	-4.210751	0.888384
H	0.479140	-5.080922	-0.616412
H	-1.870071	-4.100897	0.906777
H	-1.939934	-4.901034	-0.664148
H	-2.753415	-3.355613	-0.432044
H	-1.536644	-2.628132	-2.495364
H	-0.494638	-4.035960	-2.617850
H	0.216070	-2.429027	-2.510421
H	0.935111	0.299525	-2.298589
H	2.208932	-2.567122	-0.256805
H	2.781516	-4.225573	-0.262575
H	2.091256	-3.539120	-1.721437
H	4.105231	0.746022	1.460504
H	3.302872	-0.261114	-2.635043

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	1.726242
Cl2	C27	1.728012
O3	C15	1.340921
O3	C7	1.438410
O4	C13	1.338499
O4	C18	1.369622
O5	C15	1.204939
O6	C18	1.195628
C7	C8	1.527223
C7	C9	1.529166
C7	C13	1.494756
C8	H28	1.092384
C8	C10	1.524205
C8	H29	1.093137
C9	H31	1.092487
C9	H30	1.093545
C9	C11	1.524880
C10	H33	1.093583
C10	H32	1.091534
C10	C12	1.523850
C11	H35	1.091616
C11	H34	1.093492
C11	C12	1.523497
C12	H36	1.091798
C12	H37	1.095000
C13	C14	1.333806
C14	C17	1.462233
C14	C15	1.463319
C16	C21	1.530622
C16	C18	1.510007
C16	C19	1.535257
C16	C20	1.538274
C17	C23	1.391809
C17	C22	1.392377
C19	H38	1.092172
C19	H39	1.093031
C19	C24	1.522034
C20	H40	1.090726
C20	H42	1.090367
C20	H41	1.090550
C21	H45	1.090486
C21	H44	1.090891
C21	H43	1.089166
C22	C25	1.384414
C23	C26	1.384472
C23	H46	1.082034
C24	H48	1.090363
C24	H49	1.090096
C24	H47	1.090881
C25	H50	1.081100
C25	C27	1.385366
C26	H51	1.080599
C26	C27	1.384692

Solvation input


CPCM Dielectric	-0.04134119Eh
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	-2036.17535438	Eh
Nuclear Repulsion	3017.62195360	Eh
Electronic Energy	-5053.79730798	Eh
One Electron Energy	-8793.36302692	Eh
Two Electron Energy	3739.56571893	Eh
Potential Energy	-4066.16828654	Eh
Kinetic Energy	2029.99293216	Eh
Virial Ratio	2.00304554
Dispersion correction	-0.033167845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.99072	41.84223	-2.14849
y	-29.05880	25.53158	-3.52721
z	-12.53666	10.50460	-2.03207
μ [Debye]			11.69960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17535438	Eh
Final Single Point Energy	-2036.20852223
CPCM Dielectric	-0.04134119	Eh
Nuclear Repulsion	3017.6219536	Eh
Dispersion correction	-0.033167845	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License