Spirodiclofen_CONF167_water

Title:	Spirodiclofen_CONF167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347021
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_CONF167_water
Cl	1.304723	1.943375	2.509871
Cl	5.891249	0.404719	0.206979
O	-2.042972	2.178329	-0.078161
O	-0.821678	-1.177345	0.077428
O	-0.239761	3.483583	-0.094454
O	-0.639295	-1.467081	-2.126151
C	-2.360416	0.774416	-0.069400
C	-3.168410	0.452044	-1.326266
C	-3.145024	0.449809	1.202050
C	-4.539058	1.120685	-1.303661
C	-4.518803	1.111842	1.208241
C	-5.312661	0.758071	-0.042761
C	-0.994410	0.157113	-0.052489
C	-0.037283	1.081131	-0.042400
C	-0.720174	2.379866	-0.071816
C	-0.366194	-3.400984	-0.705450
C	1.416596	0.915947	0.014842
C	-0.612459	-1.942679	-1.024725
C	-1.603869	-4.192772	-1.181477
C	0.850817	-3.841627	-1.527751
C	-0.085195	-3.653063	0.773484
C	2.139499	1.296155	1.143520
C	2.119826	0.370242	-1.054961
C	-2.912310	-3.863750	-0.478653
C	3.514116	1.146797	1.216343
C	3.493510	0.204509	-1.008385
C	4.176543	0.598604	0.130085
H	-2.601835	0.746370	-2.211767
H	-3.302992	-0.631635	-1.372831
H	-3.265360	-0.635834	1.250656
H	-2.560421	0.746871	2.076014
H	-5.091613	0.810365	-2.192398
H	-4.429728	2.206422	-1.373953
H	-4.411141	2.197344	1.284780
H	-5.055887	0.793244	2.103429
H	-6.277584	1.268751	-0.033039
H	-5.525518	-0.316014	-0.045311
H	-1.720591	-4.047945	-2.258338
H	-1.371125	-5.251355	-1.039319
H	1.064316	-4.890334	-1.319198
H	1.738848	-3.262764	-1.267590
H	0.680295	-3.744229	-2.599432
H	0.087137	-4.720251	0.919345
H	-0.906577	-3.364630	1.427549
H	0.811948	-3.129310	1.105804
H	1.583847	0.078753	-1.947379
H	-2.867283	-4.063633	0.591782
H	-3.208900	-2.820856	-0.610621
H	-3.717094	-4.475349	-0.887190
H	4.054785	1.447251	2.103099
H	4.017709	-0.221712	-1.852074

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	1.727038
Cl2	C27	1.727345
O3	C7	1.439382
O3	C15	1.338078
O4	C18	1.358032
O4	C13	1.351848
O5	C15	1.203952
O6	C18	1.200022
C7	C8	1.528558
C7	C9	1.528910
C7	C13	1.499107
C8	H28	1.091672
C8	C10	1.525211
C8	H29	1.092996
C9	H30	1.093373
C9	C11	1.524990
C9	H31	1.092621
C10	C12	1.523095
C10	H33	1.093489
C10	H32	1.091544
C11	C12	1.523276
C11	H34	1.093510
C11	H35	1.091479
C12	H36	1.091771
C12	H37	1.094976
C13	C14	1.330415
C14	C17	1.464352
C14	C15	1.467623
C16	C18	1.513022
C16	C21	1.526352
C16	C20	1.533447
C16	C19	1.544464
C17	C23	1.391691
C17	C22	1.393220
C19	C24	1.521261
C19	H38	1.092808
C19	H39	1.093150
C20	H40	1.090350
C20	H42	1.089525
C20	H41	1.091497
C21	H44	1.088882
C21	H45	1.090697
C21	H43	1.090809
C22	C25	1.384624
C23	H46	1.081041
C23	C26	1.384429
C24	H47	1.089868
C24	H48	1.092250
C24	H49	1.090245
C25	C27	1.385381
C25	H50	1.081171
C26	C27	1.384904
C26	H51	1.080861

Solvation input


CPCM Dielectric	-0.03705349Eh
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	-2036.17364712	Eh
Nuclear Repulsion	2980.55753973	Eh
Electronic Energy	-5016.73118685	Eh
One Electron Energy	-8718.58745757	Eh
Two Electron Energy	3701.85627073	Eh
Potential Energy	-4066.14027660	Eh
Kinetic Energy	2029.96662948	Eh
Virial Ratio	2.00305769
Dispersion correction	-0.032117560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.39857	48.10966	-1.28891
y	-36.15508	32.34275	-3.81232
z	-11.42534	11.64942	0.22408
μ [Debye]			10.24484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17364712	Eh
Final Single Point Energy	-2036.20576468
CPCM Dielectric	-0.03705349	Eh
Nuclear Repulsion	2980.55753973	Eh
Dispersion correction	-0.032117560	Eh

Report data

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