Spirodiclofen_CONF67_water

Title:	Spirodiclofen_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347006
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_CONF67_water
Cl	1.549979	1.582504	2.343110
Cl	5.659839	0.228088	-0.811979
O	-2.134255	2.281980	0.197308
O	-1.249461	-1.095482	-0.393451
O	-0.256128	3.474373	0.202077
O	0.350560	-1.625821	1.077021
C	-2.534863	0.910748	0.049707
C	-3.452601	0.785862	-1.164622
C	-3.233873	0.457907	1.332122
C	-4.774464	1.514305	-0.949998
C	-4.558157	1.186722	1.537032
C	-5.468875	1.045855	0.323414
C	-1.219792	0.220297	-0.144160
C	-0.202262	1.081143	-0.072998
C	-0.802623	2.402993	0.128464
C	-0.685175	-3.395983	-0.233020
C	1.235552	0.877577	-0.246387
C	-0.422778	-1.983539	0.239289
C	-0.474303	-3.501434	-1.756140
C	0.241998	-4.348749	0.515560
C	-2.144470	-3.747968	0.095047
C	2.135739	1.096497	0.793522
C	1.743094	0.452702	-1.469232
C	0.940136	-3.222178	-2.240956
C	3.497003	0.904369	0.632822
C	3.099427	0.244662	-1.657640
C	3.962742	0.476474	-0.600227
H	-2.936595	1.158767	-2.052377
H	-3.647542	-0.276914	-1.330005
H	-3.416797	-0.617621	1.254410
H	-2.566119	0.608613	2.183692
H	-5.414671	1.340861	-1.816772
H	-4.604210	2.593538	-0.904721
H	-4.373519	2.245069	1.740622
H	-5.046407	0.784244	2.426469
H	-6.388758	1.612933	0.479139
H	-5.763260	-0.002637	0.210737
H	-0.760160	-4.517597	-2.040369
H	-1.176702	-2.840560	-2.268499
H	1.295283	-4.102066	0.387350
H	0.091660	-5.361923	0.141047
H	0.027557	-4.358388	1.584622
H	-2.366864	-3.604070	1.153560
H	-2.312620	-4.799887	-0.138107
H	-2.855685	-3.163229	-0.488171
H	1.061316	0.282407	-2.291881
H	0.977552	-3.259669	-3.329960
H	1.295646	-2.233972	-1.943111
H	1.654295	-3.955957	-1.867392
H	4.178373	1.077339	1.454173
H	3.470134	-0.090193	-2.616158

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	1.726424
Cl2	C27	1.728199
O3	C15	1.338890
O3	C7	1.436158
O4	C13	1.339515
O4	C18	1.368360
O5	C15	1.204961
O6	C18	1.194910
C7	C8	1.527231
C7	C13	1.497905
C7	C9	1.529140
C8	H28	1.092442
C8	C10	1.524472
C8	H29	1.093090
C9	H31	1.092602
C9	H30	1.093737
C9	C11	1.525414
C10	H33	1.093517
C10	H32	1.091442
C10	C12	1.524215
C11	H35	1.091547
C11	H34	1.093453
C11	C12	1.523850
C12	H36	1.091793
C12	H37	1.094849
C13	C14	1.334724
C14	C17	1.462468
C14	C15	1.465711
C16	C19	1.541260
C16	C20	1.525708
C16	C18	1.512259
C16	C21	1.536575
C17	C23	1.390492
C17	C22	1.392722
C19	H38	1.093201
C19	C24	1.521075
C19	H39	1.092076
C20	H41	1.090588
C20	H40	1.089357
C20	H42	1.090400
C21	H43	1.091153
C21	H45	1.089904
C21	H44	1.090490
C22	C25	1.384116
C23	C26	1.385069
C23	H46	1.081930
C24	H47	1.090291
C24	H48	1.091627
C24	H49	1.089956
C25	H50	1.081111
C25	C27	1.385791
C26	H51	1.080883
C26	C27	1.384620

Solvation input


CPCM Dielectric	-0.04164292Eh
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	-2036.17557676	Eh
Nuclear Repulsion	3002.46183257	Eh
Electronic Energy	-5038.63740932	Eh
One Electron Energy	-8763.03224309	Eh
Two Electron Energy	3724.39483377	Eh
Potential Energy	-4066.15774821	Eh
Kinetic Energy	2029.98217146	Eh
Virial Ratio	2.00305097
Dispersion correction	-0.032280534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.12403	44.79838	-2.32565
y	-32.03810	28.35633	-3.68177
z	-11.62074	9.92380	-1.69693
μ [Debye]			11.87964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17557676	Eh
Final Single Point Energy	-2036.20785729
CPCM Dielectric	-0.04164292	Eh
Nuclear Repulsion	3002.46183257	Eh
Dispersion correction	-0.032280534	Eh

Report data

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