Spirodiclofen_CONF84_water

Title:	Spirodiclofen_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346997
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_CONF84_water
Cl	1.381473	1.880460	-2.194909
Cl	5.724208	0.059798	0.354847
O	-2.102964	2.309591	0.315081
O	-1.126561	-1.088659	0.589816
O	-0.239399	3.520944	0.209027
O	0.149042	-1.446453	-1.210596
C	-2.484335	0.928041	0.420558
C	-3.310051	0.540200	-0.806072
C	-3.266912	0.723435	1.716477
C	-4.662087	1.245478	-0.825276
C	-4.618881	1.427808	1.679928
C	-5.433775	1.001607	0.465044
C	-1.154599	0.242765	0.429590
C	-0.151331	1.112704	0.308889
C	-0.769966	2.440800	0.262032
C	-0.349294	-3.323428	0.235133
C	1.290436	0.870582	0.311894
C	-0.396156	-1.889457	-0.242053
C	-0.346153	-4.251354	-0.990816
C	0.987705	-3.471885	0.982213
C	-1.495311	-3.675168	1.183327
C	2.094248	1.197654	-0.777808
C	1.895755	0.267879	1.410755
C	-1.602889	-4.197068	-1.847756
C	3.457888	0.958674	-0.775658
C	3.255032	0.006632	1.436044
C	4.023302	0.363417	0.340334
H	-2.738831	0.755124	-1.712139
H	-3.465261	-0.541795	-0.776353
H	-3.422579	-0.350557	1.847969
H	-2.665768	1.064957	2.562302
H	-5.231848	0.887335	-1.684443
H	-4.521856	2.319583	-0.975545
H	-4.476652	2.512003	1.668955
H	-5.158210	1.198913	2.600699
H	-6.383919	1.538782	0.442266
H	-5.677144	-0.062678	0.546658
H	0.530001	-4.035934	-1.606074
H	-0.207714	-5.268987	-0.616658
H	1.076680	-4.495670	1.347914
H	1.048935	-2.805415	1.843892
H	1.839657	-3.271254	0.331845
H	-1.449581	-4.742048	1.406018
H	-2.477239	-3.470477	0.756729
H	-1.421929	-3.144280	2.132331
H	1.290211	0.003286	2.267629
H	-1.510760	-4.877133	-2.695093
H	-2.491749	-4.495267	-1.291465
H	-1.785423	-3.201125	-2.255537
H	4.064000	1.221944	-1.631459
H	3.703148	-0.460784	2.301566

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	1.726976
Cl2	C27	1.727853
O3	C7	1.437098
O3	C15	1.340490
O4	C13	1.341323
O4	C18	1.366300
O5	C15	1.204584
O6	C18	1.196482
C7	C13	1.495955
C7	C9	1.527644
C7	C8	1.528675
C8	H29	1.093475
C8	H28	1.092448
C8	C10	1.525053
C9	C11	1.524893
C9	H31	1.092443
C9	H30	1.093152
C10	H33	1.093594
C10	H32	1.091358
C10	C12	1.523122
C11	H34	1.093539
C11	H35	1.091370
C11	C12	1.523694
C12	H36	1.091719
C12	H37	1.094802
C13	C14	1.333383
C14	C17	1.461959
C14	C15	1.465859
C16	C18	1.512010
C16	C19	1.537533
C16	C20	1.538744
C16	C21	1.528446
C17	C23	1.391818
C17	C22	1.393033
C19	H39	1.093040
C19	H38	1.092060
C19	C24	1.522064
C20	H42	1.090437
C20	H41	1.091065
C20	H40	1.090775
C21	H45	1.089879
C21	H43	1.090832
C21	H44	1.089985
C22	C25	1.384424
C23	H46	1.082093
C23	C26	1.384386
C24	H49	1.091561
C24	H47	1.090393
C24	H48	1.090163
C25	H50	1.081239
C25	C27	1.385447
C26	C27	1.384960
C26	H51	1.080932

Solvation input


CPCM Dielectric	-0.04154207Eh
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	-2036.17524387	Eh
Nuclear Repulsion	2996.94713153	Eh
Electronic Energy	-5033.12237541	Eh
One Electron Energy	-8752.03978921	Eh
Two Electron Energy	3718.91741380	Eh
Potential Energy	-4066.15388888	Eh
Kinetic Energy	2029.97864501	Eh
Virial Ratio	2.00305254
Dispersion correction	-0.031963920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.56914	46.71470	-1.85443
y	-34.07950	30.23263	-3.84687
z	8.90079	-7.20105	1.69974
μ [Debye]			11.68299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17524387	Eh
Final Single Point Energy	-2036.20720779
CPCM Dielectric	-0.04154207	Eh
Nuclear Repulsion	2996.94713153	Eh
Dispersion correction	-0.031963920	Eh

Report data

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