Spirodiclofen_CONF23_octanol

Title:	Spirodiclofen_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347064
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_CONF23_octanol
Cl	1.059369	-0.036291	-2.357170
Cl	5.827881	0.749632	-0.060970
O	-2.080763	2.427038	0.341915
O	-1.171399	-0.946739	-0.189648
O	-0.215181	3.620460	0.529116
O	0.541483	-1.433599	1.160739
C	-2.461015	1.065895	0.106288
C	-3.231900	0.994831	-1.213007
C	-3.306857	0.571349	1.278708
C	-4.567489	1.725415	-1.123847
C	-4.648649	1.292993	1.355506
C	-5.408595	1.208211	0.037138
C	-1.132832	0.373234	0.027273
C	-0.123681	1.242105	0.156838
C	-0.749814	2.555916	0.365297
C	-0.559556	-3.247419	-0.020039
C	1.329311	1.100832	0.087283
C	-0.303713	-1.818108	0.410424
C	0.049308	-4.204780	1.016319
C	-2.052399	-3.526585	-0.209967
C	0.166323	-3.446887	-1.361039
C	1.976866	0.529686	-1.005514
C	2.123560	1.580345	1.127387
C	-0.596165	-4.192097	2.394178
C	3.356518	0.413101	-1.063119
C	3.501966	1.476978	1.097857
C	4.106303	0.889597	-0.002041
H	-2.613229	1.401717	-2.016922
H	-3.409466	-0.057751	-1.449118
H	-3.479384	-0.499808	1.142879
H	-2.745778	0.688176	2.209338
H	-5.102286	1.595573	-2.067148
H	-4.399723	2.800365	-1.012592
H	-4.494250	2.340922	1.628023
H	-5.238268	0.851079	2.161567
H	-6.340710	1.773391	0.106389
H	-5.689478	0.166907	-0.154461
H	-0.031330	-5.211789	0.598163
H	1.119546	-4.005429	1.108384
H	-2.643819	-3.276897	0.671475
H	-2.190494	-4.590784	-0.407807
H	-2.469046	-2.985254	-1.058720
H	0.034351	-4.480965	-1.682927
H	1.237318	-3.258914	-1.274622
H	-0.234627	-2.804038	-2.144088
H	1.651965	2.025302	1.993241
H	-0.073799	-4.883213	3.056864
H	-0.561984	-3.209692	2.866294
H	-1.638999	-4.509379	2.361776
H	3.833974	-0.035327	-1.923368
H	4.092348	1.848819	1.923862

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	1.728903
Cl2	C27	1.728263
O3	C7	1.432767
O3	C15	1.337379
O4	C13	1.338234
O4	C18	1.368302
O5	C15	1.202465
O6	C18	1.193807
C7	C8	1.529658
C7	C13	1.500031
C7	C9	1.527938
C8	H28	1.092973
C8	C10	1.524959
C8	H29	1.093255
C9	H31	1.092946
C9	H30	1.093431
C9	C11	1.525475
C10	H33	1.093636
C10	H32	1.092101
C10	C12	1.524088
C11	H35	1.092096
C11	H34	1.093737
C11	C12	1.524074
C12	H36	1.092274
C12	H37	1.095408
C13	C14	1.337950
C14	C17	1.461500
C14	C15	1.470237
C16	C18	1.514491
C16	C21	1.537846
C16	C19	1.536650
C16	C20	1.530551
C17	C22	1.392746
C17	C23	1.393765
C19	C24	1.521608
C19	H38	1.093354
C19	H39	1.092532
C20	H41	1.091206
C20	H42	1.089502
C20	H40	1.090441
C21	H43	1.091030
C21	H44	1.090794
C21	H45	1.089579
C22	C25	1.385767
C23	C26	1.382592
C23	H46	1.081708
C24	H48	1.090496
C24	H47	1.090715
C24	H49	1.090514
C25	H50	1.081240
C25	C27	1.383876
C26	H51	1.081250
C26	C27	1.385646

Solvation input


CPCM Dielectric	-0.02879597Eh
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	-2036.18700308	Eh
Nuclear Repulsion	3004.94148743	Eh
Electronic Energy	-5041.12849051	Eh
One Electron Energy	-8767.96053306	Eh
Two Electron Energy	3726.83204255	Eh
Potential Energy	-4066.16639937	Eh
Kinetic Energy	2029.97939630	Eh
Virial Ratio	2.00305797
Dispersion correction	-0.031923106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.36328	46.32441	-2.03888
y	-28.16567	25.15363	-3.01204
z	9.88534	-10.22538	-0.34004
μ [Debye]			9.28541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18700308	Eh
Final Single Point Energy	-2036.21892618
CPCM Dielectric	-0.02879597	Eh
Nuclear Repulsion	3004.94148743	Eh
Dispersion correction	-0.031923106	Eh

Report data

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