Spirodiclofen_CONF67_octanol

Title:	Spirodiclofen_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347051
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_octanol
Cl	1.527265	1.530425	2.348268
Cl	5.656940	0.231646	-0.806117
O	-2.137039	2.279785	0.193008
O	-1.263850	-1.103900	-0.389333
O	-0.253995	3.464251	0.197740
O	0.354529	-1.619353	1.065987
C	-2.541839	0.912459	0.047233
C	-3.462788	0.793248	-1.165916
C	-3.241851	0.466008	1.331789
C	-4.780032	1.530076	-0.949232
C	-4.560931	1.204071	1.538460
C	-5.475214	1.068884	0.326647
C	-1.229558	0.213925	-0.147545
C	-0.210219	1.072133	-0.082245
C	-0.804943	2.398973	0.123210
C	-0.676223	-3.401745	-0.230537
C	1.227912	0.867432	-0.252908
C	-0.422709	-1.984338	0.237500
C	-0.467265	-3.506833	-1.754331
C	0.262953	-4.342825	0.518429
C	-2.130262	-3.771307	0.100847
C	2.122190	1.069827	0.795417
C	1.742512	0.463310	-1.479581
C	0.947691	-3.233283	-2.241345
C	3.484572	0.882719	0.637818
C	3.100206	0.259773	-1.664397
C	3.958103	0.475960	-0.599399
H	-2.946309	1.166299	-2.053879
H	-3.664511	-0.267577	-1.336690
H	-3.432442	-0.608689	1.260414
H	-2.571466	0.615323	2.182074
H	-5.424093	1.360071	-1.814465
H	-4.602114	2.608364	-0.906424
H	-4.368330	2.261257	1.741653
H	-5.050842	0.805654	2.429399
H	-6.390481	1.643898	0.483445
H	-5.780460	0.022788	0.216419
H	-0.757738	-4.521069	-2.042186
H	-1.167449	-2.842269	-2.265637
H	1.313381	-4.082398	0.392526
H	0.127558	-5.359219	0.145627
H	0.049590	-4.354771	1.587991
H	-2.357236	-3.618767	1.157559
H	-2.285534	-4.828506	-0.118717
H	-2.851114	-3.205760	-0.489593
H	1.065864	0.309278	-2.309997
H	0.980441	-3.253240	-3.331394
H	1.315829	-2.254244	-1.928689
H	1.656943	-3.980263	-1.884331
H	4.161404	1.043365	1.465629
H	3.476675	-0.057887	-2.626829

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	1.725524
Cl2	C27	1.728719
O3	C15	1.339238
O3	C7	1.433420
O4	C13	1.340261
O4	C18	1.369529
O5	C15	1.201630
O6	C18	1.193191
C7	C8	1.527773
C7	C13	1.499323
C7	C9	1.529516
C8	H28	1.092884
C8	C10	1.524795
C8	H29	1.093255
C9	H31	1.093021
C9	H30	1.093797
C9	C11	1.525589
C10	H33	1.093706
C10	H32	1.091945
C10	C12	1.524416
C11	H35	1.092026
C11	H34	1.093629
C11	C12	1.524034
C12	H36	1.092218
C12	H37	1.095282
C13	C14	1.334105
C14	C17	1.462617
C14	C15	1.468473
C16	C19	1.541640
C16	C20	1.525986
C16	C18	1.514058
C16	C21	1.536431
C17	C23	1.390271
C17	C22	1.392725
C19	H38	1.093577
C19	C24	1.521221
C19	H39	1.092400
C20	H41	1.091041
C20	H40	1.089529
C20	H42	1.090701
C21	H43	1.091525
C21	H45	1.089996
C21	H44	1.090865
C22	C25	1.384172
C23	C26	1.385250
C23	H46	1.082206
C24	H47	1.090723
C24	H48	1.091694
C24	H49	1.090173
C25	H50	1.081286
C25	C27	1.385782
C26	H51	1.081162
C26	C27	1.384538

Solvation input


CPCM Dielectric	-0.03315647Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2036.18818180	Eh
Nuclear Repulsion	3002.83048395	Eh
Electronic Energy	-5039.01866575	Eh
One Electron Energy	-8763.78454744	Eh
Two Electron Energy	3724.76588170	Eh
Potential Energy	-4066.16488837	Eh
Kinetic Energy	2029.97670657	Eh
Virial Ratio	2.00305988
Dispersion correction	-0.032251604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.94730	44.74875	-2.19856
y	-31.79403	28.34610	-3.44793
z	-11.60725	10.06047	-1.54677
μ [Debye]			11.11274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.1881818	Eh
Final Single Point Energy	-2036.2204334
CPCM Dielectric	-0.03315647	Eh
Nuclear Repulsion	3002.83048395	Eh
Dispersion correction	-0.032251604	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License