Spirodiclofen_CONF146_octanol

Title:	Spirodiclofen_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347074
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_CONF146_octanol
Cl	1.431361	1.820169	2.384639
Cl	5.728396	0.115282	-0.328252
O	-2.092132	2.302073	0.055669
O	-1.052206	-1.108154	0.255986
O	-0.226757	3.495481	-0.181112
O	-0.966959	-1.497592	-1.938512
C	-2.480149	0.922920	0.171628
C	-3.429308	0.581731	-0.976742
C	-3.144617	0.708583	1.532313
C	-4.752350	1.331448	-0.856383
C	-4.470182	1.454726	1.639772
C	-5.410144	1.091323	0.496739
C	-1.156548	0.225304	0.080622
C	-0.157012	1.090853	-0.058239
C	-0.765469	2.427607	-0.072524
C	-0.713071	-3.367603	-0.405097
C	1.285222	0.847723	-0.130713
C	-0.901394	-1.926161	-0.823011
C	-0.168026	-4.176942	-1.590741
C	0.218998	-3.473297	0.805301
C	-2.105316	-3.902399	-0.031405
C	2.116621	1.160834	0.942527
C	1.868280	0.300765	-1.269232
C	1.257196	-3.851809	-2.015282
C	3.482902	0.941626	0.895994
C	3.230744	0.064827	-1.341496
C	4.024540	0.391988	-0.254792
H	-2.943068	0.796544	-1.930803
H	-3.621108	-0.494645	-0.949023
H	-3.318223	-0.363844	1.657034
H	-2.456361	1.013694	2.324746
H	-5.412933	1.006904	-1.663055
H	-4.590332	2.402675	-1.006085
H	-4.291296	2.533616	1.644306
H	-4.930076	1.217086	2.601164
H	-6.333467	1.669763	0.572952
H	-5.695272	0.037168	0.580532
H	-0.217839	-5.230850	-1.303374
H	-0.842485	-4.069235	-2.443361
H	-0.237384	-3.077735	1.712355
H	1.164571	-2.951735	0.651497
H	0.447440	-4.524254	0.989503
H	-2.017855	-4.945772	0.275063
H	-2.794567	-3.859895	-0.876576
H	-2.548038	-3.350729	0.798652
H	1.245603	0.064672	-2.121145
H	1.982952	-4.103168	-1.241251
H	1.523928	-4.428600	-2.901983
H	1.392870	-2.798810	-2.265759
H	4.110130	1.191793	1.740532
H	3.661291	-0.361698	-2.236940

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	1.727423
Cl2	C27	1.727741
O3	C7	1.437382
O3	C15	1.338741
O4	C13	1.348981
O4	C18	1.362393
O5	C15	1.200982
O6	C18	1.196793
C7	C9	1.529353
C7	C13	1.498956
C7	C8	1.528420
C8	H29	1.093682
C8	H28	1.092157
C8	C10	1.525451
C9	C11	1.524926
C9	H31	1.093041
C9	H30	1.093524
C10	C12	1.523579
C10	H33	1.093704
C10	H32	1.091979
C11	C12	1.523849
C11	H34	1.093629
C11	H35	1.091902
C12	H36	1.092212
C12	H37	1.095245
C13	C14	1.329485
C14	C15	1.468787
C14	C17	1.464378
C16	C20	1.531335
C16	C19	1.535531
C16	C21	1.537530
C16	C18	1.512572
C17	C23	1.391167
C17	C22	1.393236
C19	H39	1.092454
C19	C24	1.522237
C19	H38	1.093519
C20	H41	1.090775
C20	H42	1.091158
C20	H40	1.089725
C21	H44	1.091415
C21	H45	1.090567
C21	H43	1.090963
C22	C25	1.384536
C23	H46	1.081306
C23	C26	1.384629
C24	H47	1.090425
C24	H49	1.090850
C24	H48	1.090904
C25	H50	1.081315
C25	C27	1.385562
C26	C27	1.384945
C26	H51	1.081256

Solvation input


CPCM Dielectric	-0.02939233Eh
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	-2036.18718571	Eh
Nuclear Repulsion	2985.07909034	Eh
Electronic Energy	-5021.26627605	Eh
One Electron Energy	-8727.82194248	Eh
Two Electron Energy	3706.55566643	Eh
Potential Energy	-4066.15782940	Eh
Kinetic Energy	2029.97064369	Eh
Virial Ratio	2.00306238
Dispersion correction	-0.032042368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.18585	42.80429	-1.38157
y	-33.20137	29.73797	-3.46340
z	-7.81460	8.27121	0.45661
μ [Debye]			9.54863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18718571	Eh
Final Single Point Energy	-2036.21922808
CPCM Dielectric	-0.02939233	Eh
Nuclear Repulsion	2985.07909034	Eh
Dispersion correction	-0.032042368	Eh

Report data

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