Spirodiclofen_CONF16_octanol

Title:	Spirodiclofen_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347072
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_CONF16_octanol
Cl	1.065682	-0.257895	2.226010
Cl	5.746877	0.491459	-0.258603
O	-2.111330	2.472365	-0.028911
O	-1.220773	-0.953259	-0.003220
O	-0.234966	3.655504	-0.182182
O	0.223141	-1.248143	-1.686842
C	-2.507844	1.096316	0.045699
C	-3.433351	0.779891	-1.127735
C	-3.198381	0.855338	1.389145
C	-4.758336	1.528242	-1.019673
C	-4.521635	1.607300	1.484923
C	-5.440475	1.266532	0.317802
C	-1.192353	0.384007	-0.049493
C	-0.176108	1.247961	-0.118070
C	-0.781149	2.586106	-0.118723
C	-0.720030	-3.204537	-0.592393
C	1.271453	1.051229	-0.139011
C	-0.483716	-1.732353	-0.855383
C	-0.027966	-3.593416	0.733664
C	-2.223744	-3.481963	-0.469334
C	-0.158128	-4.009629	-1.761261
C	1.942053	0.368315	0.872974
C	2.033845	1.580707	-1.177947
C	1.492418	-3.535547	0.728028
C	3.315733	0.185384	0.846805
C	3.405974	1.417517	-1.227632
C	4.033590	0.713866	-0.212043
H	-2.925815	1.011554	-2.067445
H	-3.624304	-0.296866	-1.126074
H	-3.381788	-0.217778	1.490641
H	-2.522921	1.139890	2.199940
H	-5.405163	1.217630	-1.842814
H	-4.593294	2.601723	-1.148602
H	-4.338147	2.685133	1.510757
H	-5.001258	1.356159	2.433243
H	-6.364191	1.845263	0.386919
H	-5.728804	0.211596	0.378477
H	-0.421022	-2.972123	1.541765
H	-0.345144	-4.614915	0.961822
H	-2.664886	-3.034520	0.420970
H	-2.378973	-4.559559	-0.402293
H	-2.774948	-3.126292	-1.341683
H	-0.691952	-3.790360	-2.687262
H	-0.279207	-5.074593	-1.557197
H	0.900800	-3.825580	-1.936498
H	1.540098	2.116933	-1.977496
H	1.925133	-4.295199	0.076917
H	1.882435	-2.568389	0.407094
H	1.876352	-3.718207	1.732415
H	3.812720	-0.352462	1.642131
H	3.973430	1.831741	-2.049486

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	1.729414
Cl2	C27	1.728290
O3	C7	1.433981
O3	C15	1.338053
O4	C13	1.338368
O4	C18	1.369826
O5	C15	1.202479
O6	C18	1.193914
C7	C13	1.498987
C7	C9	1.529627
C7	C8	1.527624
C8	H28	1.092847
C8	H29	1.093559
C8	C10	1.525546
C9	H30	1.093397
C9	C11	1.524999
C9	H31	1.092980
C10	C12	1.524023
C10	H33	1.093720
C10	H32	1.091983
C11	C12	1.523995
C11	H34	1.093645
C11	H35	1.091980
C12	H36	1.092226
C12	H37	1.095310
C13	C14	1.335617
C14	C17	1.461018
C14	C15	1.468573
C16	C20	1.534035
C16	C21	1.526486
C16	C18	1.514046
C16	C19	1.545512
C17	C22	1.392907
C17	C23	1.393189
C19	C24	1.521495
C19	H38	1.092486
C19	H39	1.093672
C20	H41	1.090781
C20	H42	1.091476
C20	H40	1.089703
C21	H43	1.091112
C21	H44	1.091078
C21	H45	1.088995
C22	C25	1.386054
C23	H46	1.081944
C23	C26	1.382692
C24	H48	1.091103
C24	H49	1.090671
C24	H47	1.090073
C25	H50	1.081119
C25	C27	1.384114
C26	H51	1.081218
C26	C27	1.385802

Solvation input


CPCM Dielectric	-0.02930841Eh
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	-2036.18770443	Eh
Nuclear Repulsion	3025.45511376	Eh
Electronic Energy	-5061.64281818	Eh
One Electron Energy	-8808.86674784	Eh
Two Electron Energy	3747.22392966	Eh
Potential Energy	-4066.16075068	Eh
Kinetic Energy	2029.97304625	Eh
Virial Ratio	2.00306145
Dispersion correction	-0.033241177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.62264	42.64218	-1.98046
y	-25.52281	22.50542	-3.01739
z	-5.77523	5.94909	0.17386
μ [Debye]			9.18468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18770443	Eh
Final Single Point Energy	-2036.2209456
CPCM Dielectric	-0.02930841	Eh
Nuclear Repulsion	3025.45511376	Eh
Dispersion correction	-0.033241177	Eh

Report data

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