Spirodiclofen_CONF135_octanol

Title:	Spirodiclofen_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347076
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_CONF135_octanol
Cl	1.371193	1.902140	2.483483
Cl	5.867518	0.330662	0.026979
O	-2.039859	2.235259	-0.038917
O	-0.890792	-1.138023	0.182559
O	-0.212145	3.502372	-0.142446
O	-0.692930	-1.490728	-2.010830
C	-2.380872	0.841659	0.034942
C	-3.245315	0.483530	-1.173870
C	-3.117506	0.580837	1.349687
C	-4.602898	1.177384	-1.123329
C	-4.477300	1.270337	1.385396
C	-5.330280	0.885443	0.182867
C	-1.028135	0.195170	0.018870
C	-0.055241	1.099479	-0.039828
C	-0.713600	2.413063	-0.078769
C	-0.410597	-3.373119	-0.513263
C	1.397158	0.910850	-0.028731
C	-0.690639	-1.937012	-0.899534
C	-0.949248	-4.302776	-1.612239
C	1.123037	-3.492046	-0.460293
C	-0.992826	-3.743785	0.850526
C	2.156740	1.259605	1.085841
C	2.061802	0.379519	-1.129671
C	-2.461610	-4.303454	-1.780878
C	3.530282	1.087475	1.116671
C	3.433712	0.193105	-1.125477
C	4.154061	0.551313	0.001870
H	-2.711726	0.732740	-2.093535
H	-3.397405	-0.599405	-1.173200
H	-3.253724	-0.499533	1.450880
H	-2.491699	0.902702	2.186102
H	-5.198742	0.840539	-1.974194
H	-4.477234	2.256891	-1.246197
H	-4.344615	2.355542	1.413910
H	-4.983670	0.999648	2.314164
H	-6.281953	1.420642	0.210863
H	-5.571029	-0.181822	0.233885
H	-0.474031	-4.053617	-2.563662
H	-0.614801	-5.314196	-1.366158
H	1.394256	-4.512907	-0.186827
H	1.558292	-2.822934	0.283930
H	1.579391	-3.272434	-1.426498
H	-2.062786	-3.546790	0.923024
H	-0.498704	-3.216371	1.666376
H	-0.843880	-4.811413	1.019962
H	1.495941	0.115372	-2.012490
H	-2.748509	-4.963138	-2.600793
H	-2.975904	-4.660240	-0.888026
H	-2.855140	-3.312768	-2.016751
H	4.100216	1.362666	1.993382
H	3.928187	-0.221645	-1.992898

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	1.727234
Cl2	C27	1.727788
O3	C7	1.436616
O3	C15	1.338718
O4	C18	1.359915
O4	C13	1.350208
O5	C15	1.200877
O6	C18	1.197561
C7	C9	1.529448
C7	C13	1.499368
C7	C8	1.528641
C8	H29	1.093563
C8	H28	1.092065
C8	C10	1.525457
C9	C11	1.525033
C9	H31	1.093079
C9	H30	1.093615
C10	C12	1.523306
C10	H33	1.093720
C10	H32	1.092001
C11	C12	1.523744
C11	H34	1.093658
C11	H35	1.091922
C12	H36	1.092201
C12	H37	1.095271
C13	C14	1.329565
C14	C17	1.464639
C14	C15	1.469849
C16	C20	1.539150
C16	C18	1.513285
C16	C21	1.528497
C16	C19	1.536930
C17	C23	1.391450
C17	C22	1.393150
C19	C24	1.521735
C19	H38	1.092299
C19	H39	1.093335
C20	H41	1.091341
C20	H40	1.091101
C20	H42	1.090890
C21	H43	1.090357
C21	H44	1.089924
C21	H45	1.091203
C22	C25	1.384629
C23	H46	1.081361
C23	C26	1.384523
C24	H48	1.090403
C24	H47	1.090759
C24	H49	1.091770
C25	C27	1.385407
C25	H50	1.081285
C26	C27	1.384965
C26	H51	1.081176

Solvation input


CPCM Dielectric	-0.02946608Eh
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	-2036.18750433	Eh
Nuclear Repulsion	2975.58051615	Eh
Electronic Energy	-5011.76802048	Eh
One Electron Energy	-8708.76617950	Eh
Two Electron Energy	3696.99815903	Eh
Potential Energy	-4066.15157651	Eh
Kinetic Energy	2029.96407218	Eh
Virial Ratio	2.00306578
Dispersion correction	-0.031789125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.01259	47.80239	-1.21020
y	-35.77242	32.25360	-3.51882
z	-10.83786	11.15641	0.31855
μ [Debye]			9.49290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18750433	Eh
Final Single Point Energy	-2036.21929346
CPCM Dielectric	-0.02946608	Eh
Nuclear Repulsion	2975.58051615	Eh
Dispersion correction	-0.031789125	Eh

Report data

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