Spirodiclofen_CONF41_water

Title:	Spirodiclofen_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347016
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_CONF41_water
Cl	1.167595	-0.254171	2.231824
Cl	5.871499	0.849823	-0.061791
O	-2.072509	2.454800	-0.105494
O	-1.071384	-0.929178	0.054970
O	-0.240626	3.711596	-0.167223
O	0.598942	-1.259444	-1.394197
C	-2.417928	1.064171	-0.034730
C	-3.243775	0.691277	-1.265103
C	-3.189458	0.812333	1.260780
C	-4.606925	1.375550	-1.261253
C	-4.550602	1.499798	1.249580
C	-5.367395	1.094807	0.028614
C	-1.072168	0.404439	-0.035226
C	-0.085040	1.306984	-0.080444
C	-0.745051	2.617345	-0.128810
C	-0.450062	-3.189595	-0.347611
C	1.371226	1.184919	-0.053203
C	-0.199548	-1.724681	-0.635458
C	-1.858720	-3.522135	-0.903491
C	0.628365	-4.007018	-1.053200
C	-0.379371	-3.442408	1.162897
C	2.048852	0.488908	0.945133
C	2.135958	1.798646	-1.044061
C	-2.220331	-4.999091	-0.862667
C	3.429826	0.376189	0.954070
C	3.515514	1.704495	-1.060015
C	4.149369	0.987640	-0.057621
H	-2.682059	0.936463	-2.169493
H	-3.383494	-0.393020	-1.260069
H	-3.329893	-0.266556	1.366039
H	-2.587084	1.140757	2.111097
H	-5.176941	1.023893	-2.123056
H	-4.485206	2.454300	-1.393095
H	-4.422386	2.585676	1.266555
H	-5.082001	1.239831	2.166827
H	-6.322214	1.624251	0.023408
H	-5.601200	0.026785	0.086810
H	-2.607852	-2.961617	-0.340187
H	-1.923301	-3.174766	-1.939023
H	0.513859	-5.061956	-0.807852
H	1.627274	-3.709952	-0.732217
H	0.575240	-3.911809	-2.138254
H	0.590386	-3.151963	1.567791
H	-0.504259	-4.506810	1.359815
H	-1.155002	-2.912257	1.714654
H	1.640214	2.343344	-1.836284
H	-2.164345	-5.412235	0.144716
H	-3.245527	-5.132721	-1.209035
H	-1.581454	-5.599843	-1.509312
H	3.930523	-0.174446	1.738112
H	4.083930	2.181136	-1.846289

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	1.727528
Cl2	C27	1.727641
O3	C7	1.434633
O3	C15	1.337576
O4	C13	1.336664
O4	C18	1.367338
O5	C15	1.205531
O6	C18	1.195708
C7	C13	1.498772
C7	C9	1.528734
C7	C8	1.528035
C8	H29	1.093273
C8	H28	1.092503
C8	C10	1.525261
C9	C11	1.524941
C9	H31	1.092591
C9	H30	1.093070
C10	H33	1.093572
C10	H32	1.091460
C10	C12	1.523446
C11	H34	1.093553
C11	H35	1.091471
C11	C12	1.523787
C12	H36	1.091795
C12	H37	1.094862
C13	C14	1.338303
C14	C17	1.461627
C14	C15	1.467992
C16	C21	1.533149
C16	C18	1.513799
C16	C20	1.526120
C16	C19	1.550452
C17	C22	1.392940
C17	C23	1.394014
C19	C24	1.521127
C19	H39	1.094149
C19	H38	1.092104
C20	H41	1.090457
C20	H42	1.090518
C20	H40	1.089129
C21	H43	1.090287
C21	H44	1.089645
C21	H45	1.089541
C22	C25	1.385595
C23	C26	1.382857
C23	H46	1.081700
C24	H47	1.090249
C24	H48	1.090346
C24	H49	1.089595
C25	H50	1.081026
C25	C27	1.383883
C26	H51	1.080977
C26	C27	1.385802

Solvation input


CPCM Dielectric	-0.03602572Eh
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	-2036.17367789	Eh
Nuclear Repulsion	2997.87006283	Eh
Electronic Energy	-5034.04374072	Eh
One Electron Energy	-8753.68749438	Eh
Two Electron Energy	3719.64375366	Eh
Potential Energy	-4066.15484773	Eh
Kinetic Energy	2029.98116984	Eh
Virial Ratio	2.00305052
Dispersion correction	-0.031830020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.29496	48.11958	-2.17539
y	-30.22612	26.96917	-3.25694
z	-8.66006	8.73337	0.07331
μ [Debye]			9.95703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17367789	Eh
Final Single Point Energy	-2036.20550791
CPCM Dielectric	-0.03602572	Eh
Nuclear Repulsion	2997.87006283	Eh
Dispersion correction	-0.031830020	Eh

Report data

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