Spirodiclofen_CONF192_octanol

Title:	Spirodiclofen_CONF192_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347066
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_CONF192_octanol
Cl	1.241124	1.752372	2.578655
Cl	5.856309	0.402931	0.211036
O	-2.046026	2.277811	-0.025674
O	-0.930676	-1.112487	-0.022472
O	-0.209436	3.534804	0.010889
O	-0.541606	-1.287463	-2.213160
C	-2.395984	0.885357	-0.064648
C	-3.215385	0.619920	-1.327323
C	-3.184824	0.539718	1.199130
C	-4.567056	1.325784	-1.280508
C	-4.536833	1.244826	1.233244
C	-5.347628	0.958651	-0.024549
C	-1.047539	0.229979	-0.083171
C	-0.068114	1.129603	-0.047458
C	-0.718602	2.447338	-0.015223
C	-0.447485	-3.294463	-0.842686
C	1.383873	0.941818	0.006769
C	-0.628575	-1.822728	-1.146179
C	-1.827704	-3.846831	-0.411708
C	0.052539	-3.986131	-2.108404
C	0.589224	-3.451844	0.276892
C	2.092491	1.215804	1.174676
C	2.101657	0.501811	-1.101059
C	-1.858036	-5.347255	-0.162516
C	3.465557	1.055158	1.252334
C	3.474557	0.328964	-1.051368
C	4.142692	0.609176	0.128821
H	-2.643867	0.926912	-2.206014
H	-3.374078	-0.459326	-1.407663
H	-3.338786	-0.542751	1.215667
H	-2.588106	0.790579	2.079935
H	-5.134350	1.055342	-2.173581
H	-4.424092	2.408990	-1.325532
H	-4.393043	2.323039	1.345490
H	-5.081899	0.915103	2.120151
H	-6.291116	1.508226	0.004641
H	-5.607279	-0.105001	-0.055801
H	-2.150180	-3.335344	0.498090
H	-2.563092	-3.601371	-1.184401
H	0.982595	-3.543114	-2.466295
H	-0.677720	-3.943329	-2.917363
H	0.257053	-5.036272	-1.903511
H	0.234473	-3.068715	1.233309
H	1.521590	-2.939913	0.030552
H	0.829238	-4.506087	0.413180
H	1.579165	0.300621	-2.025792
H	-1.645162	-5.923645	-1.062875
H	-1.150334	-5.653450	0.608608
H	-2.851355	-5.641120	0.178899
H	3.994610	1.270929	2.170404
H	4.010467	-0.013391	-1.925742

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	1.727393
Cl2	C27	1.727941
O3	C7	1.436286
O3	C15	1.338246
O4	C18	1.363241
O4	C13	1.348909
O5	C15	1.201047
O6	C18	1.196880
C7	C8	1.528471
C7	C13	1.499389
C7	C9	1.529336
C8	H28	1.092234
C8	C10	1.525598
C8	H29	1.093805
C9	H30	1.093488
C9	C11	1.525211
C9	H31	1.093079
C10	C12	1.523651
C10	H33	1.093527
C10	H32	1.092035
C11	C12	1.523590
C11	H34	1.093535
C11	H35	1.091979
C12	H36	1.092270
C12	H37	1.095331
C13	C14	1.330365
C14	C17	1.465084
C14	C15	1.469898
C16	C18	1.513574
C16	C21	1.533946
C16	C20	1.526588
C16	C19	1.547856
C17	C23	1.391439
C17	C22	1.393275
C19	H39	1.094578
C19	C24	1.521279
C19	H38	1.092402
C20	H42	1.089313
C20	H41	1.090653
C20	H40	1.090575
C21	H44	1.091816
C21	H45	1.089775
C21	H43	1.089665
C22	C25	1.384611
C23	H46	1.081021
C23	C26	1.384630
C24	H47	1.090040
C24	H49	1.090689
C24	H48	1.090518
C25	C27	1.385530
C25	H50	1.081345
C26	C27	1.384835
C26	H51	1.081174

Solvation input


CPCM Dielectric	-0.02964579Eh
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	-2036.18683951	Eh
Nuclear Repulsion	2964.36273116	Eh
Electronic Energy	-5000.54957068	Eh
One Electron Energy	-8686.33178789	Eh
Two Electron Energy	3685.78221722	Eh
Potential Energy	-4066.14784486	Eh
Kinetic Energy	2029.96100534	Eh
Virial Ratio	2.00306697
Dispersion correction	-0.031263362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.60777	46.22780	-1.37997
y	-37.43926	33.89360	-3.54566
z	-12.05412	12.13392	0.07980
μ [Debye]			9.67301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18683951	Eh
Final Single Point Energy	-2036.21810288
CPCM Dielectric	-0.02964579	Eh
Nuclear Repulsion	2964.36273116	Eh
Dispersion correction	-0.031263362	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License