Spirodiclofen_CONF167_octanol

Title:	Spirodiclofen_CONF167_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347070
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_octanol
Cl	1.301368	1.915205	2.520483
Cl	5.892977	0.413986	0.201200
O	-2.043506	2.176437	-0.079996
O	-0.824768	-1.179271	0.073574
O	-0.240261	3.481337	-0.088347
O	-0.633221	-1.473864	-2.128003
C	-2.360021	0.775099	-0.071654
C	-3.169621	0.453698	-1.328020
C	-3.144082	0.451713	1.201123
C	-4.539071	1.125294	-1.304486
C	-4.516751	1.116662	1.208556
C	-5.313447	0.767666	-0.042323
C	-0.994056	0.155232	-0.055868
C	-0.038046	1.079374	-0.044281
C	-0.720830	2.381178	-0.070264
C	-0.365917	-3.405125	-0.702344
C	1.416016	0.916134	0.013105
C	-0.611173	-1.945714	-1.026840
C	-1.601743	-4.199286	-1.179944
C	0.852497	-3.849188	-1.521309
C	-0.088401	-3.651953	0.778573
C	2.137277	1.284740	1.146911
C	2.121715	0.387703	-1.063635
C	-2.913200	-3.878148	-0.479094
C	3.512435	1.138188	1.217852
C	3.495805	0.224482	-1.018250
C	4.177473	0.605046	0.125675
H	-2.603328	0.748221	-2.214037
H	-3.305162	-0.629874	-1.378620
H	-3.265176	-0.633833	1.255240
H	-2.558531	0.750533	2.074430
H	-5.094260	0.815656	-2.192344
H	-4.426753	2.210879	-1.377572
H	-4.405806	2.202006	1.287565
H	-5.054917	0.798837	2.103961
H	-6.275446	1.284678	-0.031694
H	-5.535744	-0.304889	-0.044471
H	-1.718563	-4.052512	-2.256949
H	-1.367437	-5.258455	-1.041586
H	1.063625	-4.899309	-1.314840
H	1.743577	-3.275401	-1.259656
H	0.686236	-3.749638	-2.593920
H	0.083523	-4.718495	0.932611
H	-0.910076	-3.359342	1.431125
H	0.807795	-3.126934	1.112675
H	1.586681	0.106117	-1.960257
H	-2.871243	-4.080215	0.591723
H	-3.214899	-2.836065	-0.610297
H	-3.715290	-4.492316	-0.890777
H	4.051907	1.429255	2.108752
H	4.021972	-0.188184	-1.867871

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	1.727116
Cl2	C27	1.727762
O3	C7	1.436663
O3	C15	1.338464
O4	C18	1.357928
O4	C13	1.351411
O5	C15	1.200676
O6	C18	1.198202
C7	C8	1.528792
C7	C9	1.529474
C7	C13	1.500115
C8	H28	1.091997
C8	C10	1.525447
C8	H29	1.093188
C9	H30	1.093619
C9	C11	1.525265
C9	H31	1.093082
C10	C12	1.523355
C10	H33	1.093824
C10	H32	1.091972
C11	C12	1.523555
C11	H34	1.093857
C11	H35	1.091964
C12	H36	1.092180
C12	H37	1.095351
C13	C14	1.329710
C14	C17	1.464321
C14	C15	1.470225
C16	C18	1.515034
C16	C21	1.526779
C16	C20	1.533763
C16	C19	1.544687
C17	C23	1.391625
C17	C22	1.393414
C19	C24	1.521263
C19	H38	1.093220
C19	H39	1.093564
C20	H40	1.090852
C20	H42	1.089976
C20	H41	1.091658
C21	H44	1.089309
C21	H45	1.091071
C21	H43	1.091237
C22	C25	1.384763
C23	H46	1.081426
C23	C26	1.384494
C24	H47	1.090523
C24	H48	1.092782
C24	H49	1.090887
C25	C27	1.385412
C25	H50	1.081412
C26	C27	1.384942
C26	H51	1.081203

Solvation input


CPCM Dielectric	-0.02994513Eh
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	-2036.18665997	Eh
Nuclear Repulsion	2979.50354101	Eh
Electronic Energy	-5015.69020098	Eh
One Electron Energy	-8716.52191388	Eh
Two Electron Energy	3700.83171290	Eh
Potential Energy	-4066.14545757	Eh
Kinetic Energy	2029.95879760	Eh
Virial Ratio	2.00306797
Dispersion correction	-0.032075080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.39864	48.15967	-1.23897
y	-36.07476	32.50843	-3.56633
z	-11.42044	11.59622	0.17577
μ [Debye]			9.60673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18665997	Eh
Final Single Point Energy	-2036.21873505
CPCM Dielectric	-0.02994513	Eh
Nuclear Repulsion	2979.50354101	Eh
Dispersion correction	-0.032075080	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License