Spirodiclofen_CONF12_octanol

Title:	Spirodiclofen_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347080
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_CONF12_octanol
Cl	1.182946	-0.012648	2.376150
Cl	5.677021	0.179969	-0.523903
O	-2.087726	2.497541	0.051729
O	-1.168730	-0.934944	0.240457
O	-0.199871	3.640362	-0.250552
O	-0.503339	-1.222716	-1.872904
C	-2.503455	1.129937	0.192326
C	-3.439810	0.774134	-0.962592
C	-3.188227	0.950777	1.546952
C	-4.757464	1.537719	-0.877456
C	-4.507040	1.713228	1.619672
C	-5.434961	1.333352	0.471937
C	-1.198302	0.402359	0.112456
C	-0.178344	1.241756	-0.046307
C	-0.760138	2.587667	-0.101640
C	-0.687408	-3.169423	-0.432013
C	1.254981	0.975114	-0.146491
C	-0.763374	-1.708351	-0.812023
C	0.608602	-3.386357	0.384081
C	-1.888900	-3.568942	0.431123
C	-0.682650	-4.009189	-1.707085
C	1.974874	0.394493	0.895121
C	1.947578	1.316432	-1.305608
C	1.913404	-3.112865	-0.349408
C	3.333783	0.143723	0.791206
C	3.303722	1.079252	-1.435423
C	3.982985	0.488815	-0.381468
H	-2.936179	0.963161	-1.913667
H	-3.639119	-0.300477	-0.916088
H	-3.375979	-0.117143	1.690007
H	-2.507226	1.262490	2.342800
H	-5.410578	1.202269	-1.685711
H	-4.582654	2.603898	-1.047412
H	-4.316989	2.790122	1.602061
H	-4.982956	1.502507	2.579585
H	-6.353833	1.921616	0.522874
H	-5.731103	0.283950	0.575070
H	0.563648	-2.782560	1.293746
H	0.594253	-4.428609	0.715486
H	-1.882691	-3.089963	1.409922
H	-1.863803	-4.646764	0.596808
H	-2.836080	-3.335144	-0.058534
H	0.127929	-3.750733	-2.386450
H	-1.621073	-3.902887	-2.253804
H	-0.571375	-5.062414	-1.445272
H	1.409693	1.769191	-2.128288
H	1.981819	-2.091664	-0.727973
H	2.756118	-3.260216	0.327104
H	2.059116	-3.788787	-1.192486
H	3.872214	-0.311543	1.610819
H	3.819174	1.351052	-2.346099

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	1.728109
Cl2	C27	1.727840
O3	C15	1.339453
O3	C7	1.436293
O4	C13	1.343740
O4	C18	1.367547
O5	C15	1.201766
O6	C18	1.195378
C7	C9	1.528405
C7	C8	1.528788
C7	C13	1.496387
C8	H29	1.093927
C8	H28	1.092666
C8	C10	1.525294
C9	C11	1.525086
C9	H31	1.092841
C9	H30	1.093695
C10	C12	1.523689
C10	H33	1.093701
C10	H32	1.091953
C11	C12	1.524021
C11	H34	1.093677
C11	H35	1.091940
C12	H36	1.092234
C12	H37	1.095254
C13	C14	1.330454
C14	C15	1.467318
C14	C17	1.461354
C16	C19	1.546839
C16	C21	1.526774
C16	C18	1.511592
C16	C20	1.532384
C17	C22	1.392954
C17	C23	1.392746
C19	C24	1.521615
C19	H38	1.092741
C19	H39	1.093766
C20	H40	1.089728
C20	H41	1.090771
C20	H42	1.091593
C21	H43	1.088749
C21	H45	1.090968
C21	H44	1.091256
C22	C25	1.385755
C23	H46	1.082180
C23	C26	1.382835
C24	H48	1.090664
C24	H47	1.091258
C24	H49	1.090359
C25	H50	1.081176
C25	C27	1.384094
C26	H51	1.081155
C26	C27	1.385942

Solvation input


CPCM Dielectric	-0.02925668Eh
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	-2036.18832796	Eh
Nuclear Repulsion	3031.76258882	Eh
Electronic Energy	-5067.95091677	Eh
One Electron Energy	-8821.26725576	Eh
Two Electron Energy	3753.31633899	Eh
Potential Energy	-4066.16995921	Eh
Kinetic Energy	2029.98163125	Eh
Virial Ratio	2.00305751
Dispersion correction	-0.034000494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.69567	41.14229	-1.55338
y	-24.28579	21.30999	-2.97580
z	-5.56684	6.05145	0.48461
μ [Debye]			8.62086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18832796	Eh
Final Single Point Energy	-2036.22232845
CPCM Dielectric	-0.02925668	Eh
Nuclear Repulsion	3031.76258882	Eh
Dispersion correction	-0.034000494	Eh

Report data

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