Spirodiclofen_CONF40_water

Title:	Spirodiclofen_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347017
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_CONF40_water
Cl	1.121054	-0.442803	2.103851
Cl	5.824720	0.699493	-0.170669
O	-2.079955	2.502143	-0.017408
O	-1.158302	-0.906551	-0.091541
O	-0.223509	3.722025	-0.013085
O	0.568849	-1.172920	-1.486666
C	-2.454880	1.117751	-0.024264
C	-3.305896	0.837737	-1.262056
C	-3.216125	0.809712	1.265491
C	-4.648744	1.559021	-1.199956
C	-4.555430	1.537650	1.314925
C	-5.400585	1.231612	0.084452
C	-1.122863	0.429976	-0.081688
C	-0.116908	1.313920	-0.072480
C	-0.750083	2.638244	-0.036219
C	-0.579760	-3.148171	-0.652454
C	1.336963	1.165011	-0.064128
C	-0.278847	-1.672232	-0.808076
C	-0.381462	-3.538814	0.830544
C	-2.028139	-3.393453	-1.102652
C	0.375779	-3.924912	-1.554740
C	2.007403	0.375800	0.867130
C	2.107517	1.839238	-1.009978
C	-0.664355	-5.002221	1.138636
C	3.383937	0.222706	0.845950
C	3.483552	1.708538	-1.053004
C	4.108534	0.891932	-0.124428
H	-2.749419	1.119968	-2.158784
H	-3.475620	-0.240801	-1.316935
H	-3.386859	-0.269015	1.308580
H	-2.593042	1.070020	2.124420
H	-5.241083	1.270164	-2.069766
H	-4.497213	2.638919	-1.276573
H	-4.392620	2.615809	1.394869
H	-5.083430	1.239333	2.222111
H	-6.335996	1.793192	0.123806
H	-5.671415	0.170959	0.085859
H	0.647594	-3.308924	1.118565
H	-1.027032	-2.922840	1.459870
H	-2.215382	-4.464789	-1.165429
H	-2.212155	-2.976470	-2.094230
H	-2.756620	-2.970196	-0.411377
H	1.416735	-3.793141	-1.257409
H	0.277537	-3.624210	-2.598037
H	0.150038	-4.988854	-1.506155
H	1.618496	2.459185	-1.749312
H	-0.012337	-5.678283	0.585890
H	-0.497098	-5.190275	2.199370
H	-1.696612	-5.277623	0.922047
H	3.877388	-0.404128	1.575183
H	4.055954	2.231870	-1.805911

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	1.727774
Cl2	C27	1.727561
O3	C15	1.336951
O3	C7	1.434279
O4	C13	1.337033
O4	C18	1.368624
O5	C15	1.205154
O6	C18	1.195151
C7	C8	1.527994
C7	C13	1.500200
C7	C9	1.529003
C8	H28	1.092448
C8	C10	1.525565
C8	H29	1.093189
C9	H30	1.093004
C9	C11	1.525148
C9	H31	1.092589
C10	C12	1.523865
C10	H33	1.093166
C10	H32	1.091271
C11	C12	1.523814
C11	H34	1.093309
C11	H35	1.091221
C12	H36	1.091748
C12	H37	1.094685
C13	C14	1.339174
C14	C15	1.468353
C14	C17	1.461501
C16	C19	1.546353
C16	C21	1.526598
C16	C18	1.514319
C16	C20	1.536438
C17	C22	1.392690
C17	C23	1.393904
C19	H38	1.093052
C19	C24	1.522008
C19	H39	1.091896
C20	H41	1.091313
C20	H42	1.089813
C20	H40	1.089386
C21	H43	1.090577
C21	H44	1.090203
C21	H45	1.088711
C22	C25	1.385183
C23	H46	1.081707
C23	C26	1.382898
C24	H48	1.090182
C24	H47	1.089824
C24	H49	1.090097
C25	H50	1.080831
C25	C27	1.383668
C26	H51	1.080921
C26	C27	1.385533

Solvation input


CPCM Dielectric	-0.03576185Eh
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	-2036.17328098	Eh
Nuclear Repulsion	3003.29154828	Eh
Electronic Energy	-5039.46482926	Eh
One Electron Energy	-8764.60101486	Eh
Two Electron Energy	3725.13618560	Eh
Potential Energy	-4066.15913030	Eh
Kinetic Energy	2029.98584933	Eh
Virial Ratio	2.00304802
Dispersion correction	-0.031861925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.83701	46.60333	-2.23368
y	-28.42529	25.21934	-3.20595
z	-6.93566	6.84656	-0.08909
μ [Debye]			9.93430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17328098	Eh
Final Single Point Energy	-2036.2051429
CPCM Dielectric	-0.03576185	Eh
Nuclear Repulsion	3003.29154828	Eh
Dispersion correction	-0.031861925	Eh

Report data

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