Spirodiclofen_CONF147_octanol

Title:	Spirodiclofen_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347073
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_CONF147_octanol
Cl	1.345165	1.933064	2.498240
Cl	5.881554	0.369279	0.111746
O	-2.042907	2.206078	-0.062384
O	-0.854114	-1.156210	0.148033
O	-0.228844	3.494611	-0.128876
O	-0.663087	-1.488711	-2.048131
C	-2.370336	0.807884	-0.012822
C	-3.204938	0.458784	-1.245308
C	-3.134620	0.522700	1.280708
C	-4.567579	1.143967	-1.216990
C	-4.500006	1.202289	1.295531
C	-5.322959	0.830721	0.068166
C	-1.009817	0.177051	-0.006647
C	-0.046061	1.092828	-0.036337
C	-0.718448	2.399301	-0.078604
C	-0.366561	-3.389208	-0.587912
C	1.407671	0.917918	-0.003930
C	-0.646280	-1.942468	-0.939351
C	-1.271279	-4.277469	-1.462476
C	1.101310	-3.637982	-0.969135
C	-0.559016	-3.701938	0.894104
C	2.151492	1.283619	1.115885
C	2.089878	0.379954	-1.090912
C	-2.765427	-4.111765	-1.228888
C	3.526036	1.123091	1.164436
C	3.462855	0.203102	-1.068178
C	4.167209	0.579029	0.063435
H	-2.652489	0.722431	-2.149591
H	-3.350673	-0.624928	-1.261437
H	-3.265130	-0.560077	1.362256
H	-2.530870	0.836445	2.136162
H	-5.141529	0.814259	-2.085578
H	-4.446111	2.225651	-1.323591
H	-4.375656	2.287761	1.344265
H	-5.025521	0.913581	2.208122
H	-6.277520	1.361368	0.081799
H	-5.559885	-0.238227	0.098686
H	-1.043386	-4.095324	-2.515199
H	-0.985919	-5.314706	-1.267359
H	1.280731	-3.465153	-2.030579
H	1.360377	-4.675034	-0.750754
H	1.779679	-3.000262	-0.399197
H	-0.384666	-4.767241	1.054130
H	-1.563685	-3.479627	1.253251
H	0.150081	-3.161802	1.522233
H	1.537188	0.101627	-1.977690
H	-3.104708	-3.089759	-1.414003
H	-3.325694	-4.758650	-1.905096
H	-3.057758	-4.378579	-0.213012
H	4.083273	1.411893	2.044966
H	3.970277	-0.217391	-1.925268

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	1.727092
Cl2	C27	1.727804
O3	C7	1.436876
O3	C15	1.338578
O4	C18	1.357866
O4	C13	1.351205
O5	C15	1.200809
O6	C18	1.198153
C7	C9	1.529274
C7	C13	1.499667
C7	C8	1.528873
C8	H29	1.093586
C8	H28	1.091988
C8	C10	1.525473
C9	C11	1.525234
C9	H31	1.093047
C9	H30	1.093659
C10	C12	1.523269
C10	H33	1.093690
C10	H32	1.092049
C11	C12	1.523725
C11	H34	1.093658
C11	H35	1.091944
C12	H36	1.092227
C12	H37	1.095315
C13	C14	1.329795
C14	C17	1.464575
C14	C15	1.469953
C16	C21	1.526830
C16	C18	1.514863
C16	C20	1.536836
C16	C19	1.540255
C17	C23	1.391525
C17	C22	1.393195
C19	H39	1.093326
C19	C24	1.521348
C19	H38	1.092400
C20	H40	1.090287
C20	H41	1.091001
C20	H42	1.091650
C21	H43	1.091273
C21	H45	1.090464
C21	H44	1.089848
C22	C25	1.384737
C23	H46	1.081345
C23	C26	1.384507
C24	H49	1.090253
C24	H47	1.092646
C24	H48	1.090695
C25	C27	1.385391
C25	H50	1.081320
C26	C27	1.384913
C26	H51	1.081154

Solvation input


CPCM Dielectric	-0.02969612Eh
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	-2036.18716610	Eh
Nuclear Repulsion	2976.98473872	Eh
Electronic Energy	-5013.17190482	Eh
One Electron Energy	-8711.52129856	Eh
Two Electron Energy	3698.34939374	Eh
Potential Energy	-4066.14923756	Eh
Kinetic Energy	2029.96207146	Eh
Virial Ratio	2.00306661
Dispersion correction	-0.031859142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.20261	47.99856	-1.20405
y	-36.01055	32.46934	-3.54121
z	-11.24499	11.49830	0.25331
μ [Debye]			9.52889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.1871661	Eh
Final Single Point Energy	-2036.21902524
CPCM Dielectric	-0.02969612	Eh
Nuclear Repulsion	2976.98473872	Eh
Dispersion correction	-0.031859142	Eh

Report data

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