Spirodiclofen_CONF11_water

Title:	Spirodiclofen_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347035
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_CONF11_water
Cl	0.789265	-0.089434	-2.553224
Cl	5.688710	0.188992	-0.422870
O	-2.066902	2.492098	0.297380
O	-1.194878	-0.937928	-0.073223
O	-0.160595	3.641749	0.260177
O	-0.172617	-1.209220	1.894288
C	-2.499180	1.122661	0.222968
C	-3.419936	0.954176	-0.984439
C	-3.203540	0.751308	1.528045
C	-4.732469	1.708569	-0.804755
C	-4.518366	1.506217	1.693669
C	-5.431048	1.309327	0.489569
C	-1.200459	0.400576	0.055680
C	-0.169081	1.242220	0.030945
C	-0.734785	2.583722	0.204566
C	-0.625314	-3.170439	0.534879
C	1.262053	0.979504	-0.106258
C	-0.623510	-1.706064	0.902408
C	0.536830	-3.405288	-0.459658
C	-0.439487	-4.001895	1.801352
C	-1.943267	-3.566080	-0.137647
C	1.805841	0.364605	-1.231994
C	2.131589	1.353187	0.916101
C	1.934095	-3.096485	0.058058
C	3.164539	0.114077	-1.339901
C	3.491450	1.117167	0.833332
C	3.993283	0.495180	-0.298975
H	-2.897297	1.278472	-1.887331
H	-3.626783	-0.113015	-1.100410
H	-3.402618	-0.323780	1.505997
H	-2.533806	0.936342	2.370849
H	-5.375041	1.503078	-1.662761
H	-4.548266	2.786442	-0.809245
H	-4.321261	2.571874	1.839251
H	-5.009630	1.157902	2.604020
H	-6.347782	1.888591	0.616046
H	-5.730701	0.257912	0.430241
H	0.483362	-4.458249	-0.749142
H	0.347302	-2.831998	-1.370125
H	-1.284935	-3.881270	2.480064
H	0.467946	-3.753655	2.349263
H	-0.381868	-5.056649	1.530094
H	-1.944537	-4.644227	-0.300408
H	-2.080841	-3.090616	-1.108123
H	-2.804283	-3.326261	0.488155
H	1.731818	1.827717	1.802425
H	2.208578	-3.731911	0.900134
H	2.666428	-3.272277	-0.730314
H	2.050335	-2.058481	0.373503
H	3.566073	-0.367313	-2.220780
H	4.145707	1.412436	1.641515

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	1.727781
Cl2	C27	1.727302
O3	C15	1.338486
O3	C7	1.437970
O4	C13	1.344708
O4	C18	1.366876
O5	C15	1.205076
O6	C18	1.197491
C7	C8	1.527747
C7	C13	1.495349
C7	C9	1.528807
C8	H28	1.092490
C8	C10	1.524512
C8	H29	1.093221
C9	H30	1.093587
C9	H31	1.092291
C9	C11	1.525151
C10	H33	1.093509
C10	H32	1.091467
C10	C12	1.524035
C11	H35	1.091514
C11	H34	1.093467
C11	C12	1.523683
C12	H36	1.091762
C12	H37	1.094891
C13	C14	1.331434
C14	C17	1.461502
C14	C15	1.466217
C16	C19	1.547526
C16	C18	1.509793
C16	C20	1.526370
C16	C21	1.531608
C17	C22	1.393229
C17	C23	1.393180
C19	C24	1.521755
C19	H39	1.092489
C19	H38	1.093337
C20	H42	1.090599
C20	H41	1.088698
C20	H40	1.090863
C21	H44	1.089411
C21	H43	1.090364
C21	H45	1.091096
C22	C25	1.385810
C23	C26	1.382671
C23	H46	1.081927
C24	H47	1.090045
C24	H49	1.091086
C24	H48	1.090296
C25	H50	1.081163
C25	C27	1.384046
C26	H51	1.080924
C26	C27	1.385938

Solvation input


CPCM Dielectric	-0.03603126Eh
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	-2036.17543281	Eh
Nuclear Repulsion	3032.86898219	Eh
Electronic Energy	-5069.04441500	Eh
One Electron Energy	-8823.46517734	Eh
Two Electron Energy	3754.42076235	Eh
Potential Energy	-4066.15646194	Eh
Kinetic Energy	2029.98102914	Eh
Virial Ratio	2.00305146
Dispersion correction	-0.034048450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.34931	39.62150	-1.72782
y	-24.11274	20.93826	-3.17449
z	13.02049	-13.27846	-0.25797
μ [Debye]			9.21003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17543281	Eh
Final Single Point Energy	-2036.20948125
CPCM Dielectric	-0.03603126	Eh
Nuclear Repulsion	3032.86898219	Eh
Dispersion correction	-0.034048450	Eh

Report data

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