Spirodiclofen_CONF70_octanol

Title:	Spirodiclofen_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347049
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_CONF70_octanol
Cl	1.553174	1.421753	2.354127
Cl	5.568982	0.079715	-0.927197
O	-2.146569	2.338597	0.289752
O	-1.332795	-1.025632	-0.467823
O	-0.238584	3.483116	0.332000
O	0.221549	-1.653203	1.011620
C	-2.581705	0.986976	0.084972
C	-3.508110	0.936783	-1.129020
C	-3.284814	0.493699	1.350259
C	-4.815595	1.678263	-0.875322
C	-4.596246	1.233884	1.593407
C	-5.513856	1.165215	0.378690
C	-1.286167	0.274174	-0.149930
C	-0.248045	1.105983	-0.055403
C	-0.811521	2.433438	0.215013
C	-0.667082	-3.311970	-0.521321
C	1.178649	0.858076	-0.260039
C	-0.490653	-1.943137	0.098593
C	0.627133	-4.119943	-0.339901
C	-1.796936	-3.993898	0.268834
C	-1.057650	-3.228105	-1.997664
C	2.100264	0.990392	0.775503
C	1.652149	0.465749	-1.507714
C	1.833186	-3.608653	-1.113185
C	3.450941	0.755236	0.583913
C	2.997500	0.221836	-1.728126
C	3.884240	0.373393	-0.675497
H	-2.989179	1.342717	-2.000995
H	-3.723485	-0.112996	-1.346195
H	-3.487298	-0.574565	1.230687
H	-2.610952	0.596672	2.204626
H	-5.463055	1.556415	-1.746439
H	-4.624428	2.751293	-0.782273
H	-4.393172	2.278484	1.845815
H	-5.088663	0.798353	2.465599
H	-6.423099	1.741510	0.564110
H	-5.829952	0.128350	0.219777
H	0.870645	-4.180137	0.722887
H	0.408103	-5.143581	-0.655859
H	-1.537510	-4.111118	1.321892
H	-1.974854	-4.987572	-0.145074
H	-2.733482	-3.437673	0.206951
H	-0.372941	-2.611346	-2.580615
H	-2.064299	-2.834685	-2.136743
H	-1.042059	-4.231552	-2.426421
H	0.953790	0.357214	-2.327535
H	1.676981	-3.647408	-2.191749
H	2.092675	-2.581112	-0.852903
H	2.707497	-4.223149	-0.894665
H	4.149486	0.863119	1.402124
H	3.342377	-0.078438	-2.707654

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	1.728570
O3	C7	1.434628
O3	C15	1.340498
O4	C13	1.338927
O4	C18	1.368154
O5	C15	1.201568
O6	C18	1.193697
C7	C8	1.527914
C7	C13	1.497226
C7	C9	1.529260
C8	H28	1.092892
C8	C10	1.524360
C8	H29	1.093429
C9	H31	1.092994
C9	H30	1.093840
C9	C11	1.525401
C10	H33	1.093890
C10	H32	1.092198
C10	C12	1.524248
C11	H35	1.092191
C11	H34	1.093681
C11	C12	1.523897
C12	H36	1.092346
C12	H37	1.095563
C13	C14	1.333619
C14	C15	1.467231
C14	C17	1.462460
C16	C18	1.512985
C16	C19	1.536465
C16	C21	1.529433
C16	C20	1.538161
C17	C23	1.390977
C17	C22	1.392562
C19	H39	1.093452
C19	H38	1.091989
C19	C24	1.521167
C20	H42	1.091024
C20	H40	1.090859
C20	H41	1.091037
C21	H45	1.091321
C21	H44	1.089708
C21	H43	1.090436
C22	C25	1.384317
C23	C26	1.384935
C23	H46	1.082401
C24	H48	1.091294
C24	H47	1.090506
C24	H49	1.090769
C25	H50	1.081237
C25	C27	1.385520
C26	C27	1.384668
C26	H51	1.081009

Solvation input


CPCM Dielectric	-0.03309082Eh
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	-2036.18800929	Eh
Nuclear Repulsion	3006.38447295	Eh
Electronic Energy	-5042.57248224	Eh
One Electron Energy	-8770.91154900	Eh
Two Electron Energy	3728.33906676	Eh
Potential Energy	-4066.17320030	Eh
Kinetic Energy	2029.98519100	Eh
Virial Ratio	2.00305560
Dispersion correction	-0.032481908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.54183	43.37009	-2.17173
y	-30.34090	26.99395	-3.34695
z	-11.77716	10.08183	-1.69533
μ [Debye]			11.01882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18800929	Eh
Final Single Point Energy	-2036.2204912
CPCM Dielectric	-0.03309082	Eh
Nuclear Repulsion	3006.38447295	Eh
Dispersion correction	-0.032481908	Eh

Report data

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