Spirodiclofen_CONF69_octanol

Title:	Spirodiclofen_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347050
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_CONF69_octanol
Cl	1.506105	1.458595	2.366546
Cl	5.526277	-0.129045	-0.794529
O	-2.163336	2.362594	0.275209
O	-1.322454	-0.983657	-0.544897
O	-0.255200	3.507050	0.362374
O	0.085214	-1.630574	1.066772
C	-2.597089	1.016286	0.038594
C	-3.518502	0.991701	-1.179911
C	-3.303323	0.490569	1.289727
C	-4.829427	1.722469	-0.912616
C	-4.619361	1.217900	1.545545
C	-5.531419	1.176126	0.325142
C	-1.299662	0.310706	-0.200028
C	-0.262162	1.137414	-0.071325
C	-0.826452	2.460498	0.217241
C	-0.577299	-3.240627	-0.630307
C	1.162531	0.859688	-0.245825
C	-0.512989	-1.901483	0.070004
C	0.617046	-4.102470	-0.195482
C	-1.878357	-3.914201	-0.161580
C	-0.607936	-3.071774	-2.151541
C	2.066482	0.977759	0.807223
C	1.646167	0.420322	-1.474510
C	1.985789	-3.617710	-0.652077
C	3.410343	0.684642	0.649513
C	2.983349	0.111731	-1.658260
C	3.853006	0.250792	-0.589567
H	-2.997682	1.420961	-2.039457
H	-3.727928	-0.053641	-1.423449
H	-3.498119	-0.575983	1.144739
H	-2.633323	0.578020	2.148760
H	-5.473219	1.621195	-1.788721
H	-4.641415	2.793105	-0.791640
H	-4.422558	2.256442	1.826170
H	-5.113470	0.757535	2.403703
H	-6.442488	1.745871	0.520966
H	-5.844623	0.143186	0.139508
H	0.608821	-4.209124	0.891806
H	0.444468	-5.105494	-0.595203
H	-1.883596	-4.069174	0.918606
H	-1.969539	-4.890794	-0.639363
H	-2.761784	-3.332157	-0.427359
H	-1.540760	-2.628071	-2.498592
H	-0.522330	-4.052741	-2.621664
H	0.213586	-2.457521	-2.522483
H	0.961643	0.324649	-2.307406
H	2.213230	-2.611329	-0.297720
H	2.763956	-4.276464	-0.264432
H	2.080154	-3.616872	-1.738521
H	4.095204	0.783639	1.480456
H	3.336620	-0.228889	-2.621493

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	1.725316
Cl2	C27	1.728040
O3	C15	1.341717
O3	C7	1.434111
O4	C13	1.339713
O4	C18	1.369577
O5	C15	1.201109
O6	C18	1.193644
C7	C8	1.527862
C7	C9	1.529862
C7	C13	1.496028
C8	H28	1.092857
C8	C10	1.524465
C8	H29	1.093577
C9	H31	1.092925
C9	H30	1.093847
C9	C11	1.525257
C10	H33	1.093730
C10	H32	1.091918
C10	C12	1.524247
C11	H35	1.092023
C11	H34	1.093641
C11	C12	1.524132
C12	H36	1.092247
C12	H37	1.095227
C13	C14	1.332823
C14	C17	1.461962
C14	C15	1.467053
C16	C21	1.530883
C16	C18	1.512573
C16	C19	1.535678
C16	C20	1.538232
C17	C23	1.391622
C17	C22	1.392831
C19	H38	1.092537
C19	H39	1.093443
C19	C24	1.522146
C20	H40	1.091259
C20	H42	1.090806
C20	H41	1.091020
C21	H45	1.090781
C21	H44	1.091165
C21	H43	1.089714
C22	C25	1.384468
C23	C26	1.384575
C23	H46	1.082332
C24	H47	1.090918
C24	H49	1.090535
C24	H48	1.090765
C25	H50	1.081342
C25	C27	1.385459
C26	H51	1.081037
C26	C27	1.384827

Solvation input


CPCM Dielectric	-0.03282608Eh
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	-2036.18795250	Eh
Nuclear Repulsion	3015.23450734	Eh
Electronic Energy	-5051.42245984	Eh
One Electron Energy	-8788.58201771	Eh
Two Electron Energy	3737.15955788	Eh
Potential Energy	-4066.17240938	Eh
Kinetic Energy	2029.98445688	Eh
Virial Ratio	2.00305593
Dispersion correction	-0.033007408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.07111	42.04454	-2.02657
y	-29.43965	26.14135	-3.29830
z	-12.55146	10.70733	-1.84412
μ [Debye]			10.89911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.1879525	Eh
Final Single Point Energy	-2036.22095991
CPCM Dielectric	-0.03282608	Eh
Nuclear Repulsion	3015.23450734	Eh
Dispersion correction	-0.033007408	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License