Spirodiclofen_CONF9_octanol

Title:	Spirodiclofen_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347040
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_CONF9_octanol
Cl	0.811375	-0.149829	-2.476790
Cl	5.727967	0.352638	-0.428700
O	-2.069960	2.470580	0.302874
O	-1.182763	-0.958089	0.007559
O	-0.175514	3.636501	0.258756
O	0.001281	-1.213731	1.885690
C	-2.488633	1.099821	0.235763
C	-3.378256	0.914671	-0.993622
C	-3.227075	0.741289	1.524780
C	-4.692326	1.676406	-0.858475
C	-4.544455	1.500910	1.648869
C	-5.426360	1.297828	0.422513
C	-1.181249	0.381415	0.106971
C	-0.157516	1.233435	0.075960
C	-0.738435	2.575046	0.219198
C	-0.647387	-3.193979	0.632068
C	1.278529	1.001069	-0.065123
C	-0.544873	-1.718193	0.950545
C	0.224147	-3.492434	-0.607642
C	-0.176086	-3.995427	1.842845
C	-2.103084	-3.562052	0.320541
C	1.828456	0.374787	-1.181655
C	2.151090	1.434452	0.931279
C	1.715742	-3.247535	-0.435678
C	3.193556	0.167308	-1.303148
C	3.516703	1.241638	0.834841
C	4.024558	0.604898	-0.286644
H	-2.831560	1.226310	-1.887205
H	-3.585966	-0.153155	-1.103723
H	-3.427482	-0.333936	1.510645
H	-2.579488	0.933893	2.383678
H	-5.313959	1.462376	-1.730349
H	-4.503260	2.753483	-0.873978
H	-4.347330	2.567112	1.791770
H	-5.062062	1.162213	2.548714
H	-6.341388	1.886375	0.518549
H	-5.735751	0.248612	0.367072
H	0.057466	-4.542511	-0.863817
H	-0.148904	-2.915000	-1.456407
H	-0.835202	-3.846536	2.699448
H	0.836232	-3.742944	2.155374
H	-0.190690	-5.058590	1.598393
H	-2.178249	-4.643895	0.203209
H	-2.462878	-3.108644	-0.602711
H	-2.776950	-3.273351	1.129337
H	1.749425	1.921844	1.809904
H	1.941554	-2.238928	-0.086077
H	2.166229	-3.946342	0.269480
H	2.229114	-3.376618	-1.389309
H	3.597995	-0.323546	-2.177623
H	4.171585	1.582314	1.624837

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	1.728309
Cl2	C27	1.727836
O3	C15	1.338235
O3	C7	1.434842
O4	C13	1.343189
O4	C18	1.368899
O5	C15	1.202136
O6	C18	1.194681
C7	C8	1.528757
C7	C13	1.497313
C7	C9	1.528204
C8	H29	1.093397
C8	H28	1.092925
C8	C10	1.524888
C9	H31	1.092781
C9	H30	1.093833
C9	C11	1.525750
C10	H33	1.093655
C10	H32	1.091971
C10	C12	1.524158
C11	H35	1.091949
C11	H34	1.093648
C11	C12	1.524122
C12	H36	1.092194
C12	H37	1.095286
C13	C14	1.332265
C14	C17	1.461548
C14	C15	1.468981
C16	C20	1.526573
C16	C18	1.513235
C16	C19	1.544515
C16	C21	1.533486
C17	C22	1.393303
C17	C23	1.393557
C19	C24	1.521316
C19	H39	1.092245
C19	H38	1.093650
C20	H41	1.089133
C20	H42	1.091002
C20	H40	1.091041
C21	H45	1.091602
C21	H43	1.090780
C21	H44	1.089690
C22	C25	1.386112
C23	C26	1.382525
C23	H46	1.082066
C24	H48	1.090192
C24	H47	1.091100
C24	H49	1.090699
C25	H50	1.081302
C25	C27	1.383954
C26	H51	1.081214
C26	C27	1.386031

Solvation input


CPCM Dielectric	-0.02925633Eh
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	-2036.18853453	Eh
Nuclear Repulsion	3027.61241058	Eh
Electronic Energy	-5063.80094511	Eh
One Electron Energy	-8813.01761655	Eh
Two Electron Energy	3749.21667144	Eh
Potential Energy	-4066.16096791	Eh
Kinetic Energy	2029.97243338	Eh
Virial Ratio	2.00306216
Dispersion correction	-0.033714049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.42046	40.67169	-1.74877
y	-24.79568	21.81038	-2.98530
z	12.19261	-12.33523	-0.14261
μ [Debye]			8.80158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18853453	Eh
Final Single Point Energy	-2036.22224858
CPCM Dielectric	-0.02925633	Eh
Nuclear Repulsion	3027.61241058	Eh
Dispersion correction	-0.033714049	Eh

Report data

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