Spirodiclofen_CONF122_octanol

Title:	Spirodiclofen_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347078
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_CONF122_octanol
Cl	1.558069	1.629900	2.340109
Cl	5.610887	0.060522	-0.788832
O	-2.130817	2.358435	0.212542
O	-1.263518	-1.030629	-0.377313
O	-0.238212	3.528432	0.202465
O	0.166752	-1.544920	1.263437
C	-2.549817	0.993793	0.071273
C	-3.477883	0.879050	-1.136815
C	-3.245157	0.552494	1.360107
C	-4.792386	1.618571	-0.913286
C	-4.560501	1.294874	1.572417
C	-5.481382	1.157761	0.366118
C	-1.245465	0.286241	-0.126939
C	-0.217608	1.133048	-0.062192
C	-0.797095	2.466758	0.137268
C	-0.504670	-3.284707	-0.299331
C	1.212365	0.879453	-0.232040
C	-0.460580	-1.900809	0.311798
C	0.276752	-3.198056	-1.633847
C	0.163916	-4.258582	0.667146
C	-1.960094	-3.706554	-0.534995
C	2.121745	1.088748	0.801848
C	1.701781	0.399408	-1.442737
C	0.406829	-4.518023	-2.378805
C	3.475205	0.844617	0.642652
C	3.049190	0.139177	-1.628236
C	3.923437	0.370218	-0.579416
H	-2.964906	1.250810	-2.027337
H	-3.683346	-0.181263	-1.306624
H	-3.440299	-0.521653	1.289273
H	-2.569112	0.699347	2.206429
H	-5.441260	1.450393	-1.775759
H	-4.611601	2.696573	-0.870110
H	-4.363503	2.352207	1.770210
H	-5.045968	0.900871	2.467897
H	-6.396967	1.731531	0.527134
H	-5.785166	0.110523	0.258445
H	-0.212099	-2.473963	-2.290445
H	1.278357	-2.806801	-1.429983
H	-0.327072	-4.255032	1.641122
H	1.219439	-4.029847	0.818392
H	0.097636	-5.274287	0.278642
H	-2.553606	-3.617433	0.376654
H	-1.995111	-4.752775	-0.837656
H	-2.446066	-3.123293	-1.316785
H	1.014014	0.235462	-2.261963
H	0.940275	-4.356205	-3.316336
H	0.970212	-5.260542	-1.813843
H	-0.562370	-4.949425	-2.631053
H	4.164599	1.015729	1.457680
H	3.405839	-0.232263	-2.578711

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	1.725347
Cl2	C27	1.728367
O3	C15	1.340229
O3	C7	1.434491
O4	C13	1.340582
O4	C18	1.369962
O5	C15	1.201563
O6	C18	1.194077
C7	C8	1.527727
C7	C13	1.497081
C7	C9	1.529489
C8	H28	1.092877
C8	C10	1.524721
C8	H29	1.093304
C9	H31	1.093098
C9	H30	1.094025
C9	C11	1.525232
C10	H33	1.093908
C10	H32	1.092328
C10	C12	1.524446
C11	H35	1.092154
C11	H34	1.093565
C11	C12	1.523804
C12	H36	1.092444
C12	H37	1.095712
C13	C14	1.333328
C14	C17	1.462184
C14	C15	1.467778
C16	C19	1.548890
C16	C20	1.526276
C16	C18	1.513472
C16	C21	1.533542
C17	C23	1.391315
C17	C22	1.392731
C19	H38	1.092889
C19	C24	1.521248
C19	H39	1.094465
C20	H42	1.089488
C20	H41	1.090561
C20	H40	1.090739
C21	H45	1.089751
C21	H44	1.089683
C21	H43	1.091468
C22	C25	1.384484
C23	C26	1.384789
C23	H46	1.082143
C24	H47	1.090740
C24	H48	1.089916
C24	H49	1.090451
C25	H50	1.081117
C25	C27	1.385430
C26	H51	1.081004
C26	C27	1.384814

Solvation input


CPCM Dielectric	-0.03326241Eh
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	-2036.18758359	Eh
Nuclear Repulsion	2989.54983589	Eh
Electronic Energy	-5025.73741948	Eh
One Electron Energy	-8737.14141560	Eh
Two Electron Energy	3711.40399613	Eh
Potential Energy	-4066.16045914	Eh
Kinetic Energy	2029.97287555	Eh
Virial Ratio	2.00306147
Dispersion correction	-0.031769469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.71628	44.73364	-1.98264
y	-33.45139	30.04160	-3.40979
z	-12.91104	11.22173	-1.68931
μ [Debye]			10.90645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18758359	Eh
Final Single Point Energy	-2036.21935306
CPCM Dielectric	-0.03326241	Eh
Nuclear Repulsion	2989.54983589	Eh
Dispersion correction	-0.031769469	Eh

Report data

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