Spirodiclofen_CONF122_water

Title:	Spirodiclofen_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347029
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_CONF122_water
Cl	1.568320	1.708746	2.311110
Cl	5.596189	0.006033	-0.777956
O	-2.134554	2.363585	0.208358
O	-1.268211	-1.025915	-0.364831
O	-0.244569	3.538219	0.171421
O	0.172126	-1.546415	1.265374
C	-2.553243	0.996051	0.078388
C	-3.483460	0.868926	-1.126222
C	-3.242617	0.560588	1.371896
C	-4.798365	1.607331	-0.904366
C	-4.561019	1.297508	1.583367
C	-5.483739	1.153359	0.379117
C	-1.248952	0.291257	-0.119393
C	-0.220439	1.138573	-0.064493
C	-0.801440	2.471167	0.121996
C	-0.503773	-3.275626	-0.307475
C	1.207970	0.878926	-0.235922
C	-0.460957	-1.898011	0.313795
C	0.297690	-3.176982	-1.629429
C	0.148100	-4.261531	0.658026
C	-1.957299	-3.688524	-0.568907
C	2.122922	1.117031	0.787157
C	1.688359	0.351937	-1.430890
C	0.438647	-4.493181	-2.379310
C	3.473814	0.857888	0.632312
C	3.032928	0.073749	-1.610594
C	3.912881	0.336778	-0.574116
H	-2.973231	1.232623	-2.021094
H	-3.685637	-0.193889	-1.282857
H	-3.431755	-0.514283	1.306061
H	-2.565376	0.715688	2.215084
H	-5.448066	1.431478	-1.763530
H	-4.620315	2.685614	-0.868790
H	-4.369244	2.356042	1.779008
H	-5.042984	0.902274	2.479469
H	-6.397883	1.728458	0.539117
H	-5.786766	0.106262	0.277517
H	-0.182291	-2.448159	-2.286928
H	1.295853	-2.787122	-1.407814
H	-0.350145	-4.258745	1.628206
H	1.204985	-4.044606	0.815631
H	0.073515	-5.273175	0.261722
H	-2.560852	-3.611652	0.336897
H	-1.990572	-4.728762	-0.890423
H	-2.430193	-3.089152	-1.346527
H	0.995258	0.159365	-2.239106
H	0.979680	-4.325080	-3.310880
H	0.998646	-5.235293	-1.810840
H	-0.527197	-4.926091	-2.640410
H	4.167076	1.050592	1.439161
H	3.383883	-0.335967	-2.547225

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	1.726309
Cl2	C27	1.727562
O3	C15	1.340233
O3	C7	1.436086
O4	C13	1.339982
O4	C18	1.368482
O5	C15	1.204636
O6	C18	1.195791
C7	C8	1.527269
C7	C13	1.495669
C7	C9	1.529061
C8	H28	1.092431
C8	C10	1.524283
C8	H29	1.093154
C9	H31	1.092555
C9	H30	1.093369
C9	C11	1.525108
C10	H33	1.093463
C10	H32	1.091420
C10	C12	1.524191
C11	H35	1.091558
C11	H34	1.093411
C11	C12	1.523945
C12	H36	1.091787
C12	H37	1.094788
C13	C14	1.333716
C14	C17	1.461902
C14	C15	1.465656
C16	C19	1.549076
C16	C20	1.526152
C16	C18	1.511831
C16	C21	1.533483
C17	C23	1.391560
C17	C22	1.393026
C19	H38	1.092643
C19	C24	1.521371
C19	H39	1.094273
C20	H42	1.089056
C20	H41	1.090368
C20	H40	1.090644
C21	H45	1.089756
C21	H44	1.089300
C21	H43	1.091177
C22	C25	1.384211
C23	C26	1.384756
C23	H46	1.081982
C24	H47	1.090320
C24	H48	1.089719
C24	H49	1.090155
C25	H50	1.081088
C25	C27	1.385570
C26	H51	1.080886
C26	C27	1.384842

Solvation input


CPCM Dielectric	-0.04172085Eh
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	-2036.17475759	Eh
Nuclear Repulsion	2991.22709787	Eh
Electronic Energy	-5027.40185545	Eh
One Electron Energy	-8740.47759979	Eh
Two Electron Energy	3713.07574434	Eh
Potential Energy	-4066.15615313	Eh
Kinetic Energy	2029.98139554	Eh
Virial Ratio	2.00305095
Dispersion correction	-0.031876142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.63823	44.54266	-2.09558
y	-33.53293	29.88381	-3.64913
z	-12.82410	11.00996	-1.81415
μ [Debye]			11.64762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17475759	Eh
Final Single Point Energy	-2036.20663373
CPCM Dielectric	-0.04172085	Eh
Nuclear Repulsion	2991.22709787	Eh
Dispersion correction	-0.031876142	Eh

Report data

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