Spirodiclofen_CONF120_octanol

Title:	Spirodiclofen_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347079
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_CONF120_octanol
Cl	1.347573	1.455410	2.486892
Cl	5.753704	0.207369	-0.290397
O	-2.117009	2.255434	0.096017
O	-1.040007	-1.020878	-0.763499
O	-0.278401	3.473059	0.400805
O	0.085438	-1.642358	1.062884
C	-2.468963	0.902537	-0.226019
C	-3.288669	0.893576	-1.515094
C	-3.249730	0.302561	0.945011
C	-4.645272	1.564017	-1.325891
C	-4.606663	0.975363	1.121565
C	-5.418043	0.942819	-0.168116
C	-1.124742	0.262752	-0.377693
C	-0.141700	1.124731	-0.122189
C	-0.787108	2.411013	0.164150
C	-0.144382	-3.246281	-0.733554
C	1.303694	0.911620	-0.158753
C	-0.312161	-1.916794	-0.029884
C	-1.173595	-4.229623	-0.129826
C	-0.308865	-3.138403	-2.248737
C	1.264758	-3.758513	-0.419825
C	2.090007	1.053404	0.982144
C	1.930335	0.524292	-1.339695
C	-2.638486	-3.841736	-0.262437
C	3.458577	0.845201	0.953643
C	3.295081	0.297503	-1.394053
C	4.046400	0.469397	-0.243312
H	-2.718856	1.377323	-2.312312
H	-3.434766	-0.147991	-1.815123
H	-3.396062	-0.762256	0.743959
H	-2.651743	0.376049	1.856756
H	-5.214277	1.474141	-2.253527
H	-4.510716	2.635201	-1.150735
H	-4.470629	2.010151	1.448614
H	-5.147993	0.469821	1.923974
H	-6.366626	1.465400	-0.026541
H	-5.667475	-0.094998	-0.414029
H	-1.006075	-5.192163	-0.620867
H	-0.934884	-4.380637	0.926330
H	-1.298638	-2.807990	-2.559940
H	-0.142890	-4.121637	-2.691720
H	0.424968	-2.458818	-2.685498
H	1.415696	-4.723780	-0.904952
H	1.424850	-3.897585	0.649070
H	2.031694	-3.077216	-0.793112
H	1.338254	0.408168	-2.238168
H	-3.269587	-4.644958	0.119939
H	-2.887543	-2.947644	0.312232
H	-2.933537	-3.667510	-1.297808
H	4.051796	0.964397	1.849736
H	3.761242	-0.000576	-2.322964

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	1.725423
Cl2	C27	1.727936
O3	C7	1.434541
O3	C15	1.340703
O4	C13	1.343031
O4	C18	1.367705
O5	C15	1.201137
O6	C18	1.194798
C7	C8	1.527649
C7	C9	1.529993
C7	C13	1.496416
C8	H28	1.092820
C8	C10	1.525012
C8	H29	1.093720
C9	H31	1.092826
C9	H30	1.093467
C9	C11	1.524828
C10	C12	1.524305
C10	H33	1.093718
C10	H32	1.091949
C11	C12	1.524032
C11	H34	1.093733
C11	H35	1.092003
C12	H36	1.092220
C12	H37	1.095333
C13	C14	1.332164
C14	C15	1.467332
C14	C17	1.461478
C16	C18	1.513551
C16	C21	1.531823
C16	C20	1.527898
C16	C19	1.546198
C17	C23	1.391879
C17	C22	1.392852
C19	H38	1.093466
C19	C24	1.521167
C19	H39	1.093277
C20	H42	1.091378
C20	H41	1.091114
C20	H40	1.088885
C21	H44	1.089728
C21	H43	1.090812
C21	H45	1.091650
C22	C25	1.384610
C23	C26	1.384529
C23	H46	1.082265
C24	H48	1.091638
C24	H47	1.090718
C24	H49	1.090597
C25	H50	1.081249
C25	C27	1.385448
C26	C27	1.385003
C26	H51	1.081218

Solvation input


CPCM Dielectric	-0.03329978Eh
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	-2036.18707081	Eh
Nuclear Repulsion	3007.78634362	Eh
Electronic Energy	-5043.97341443	Eh
One Electron Energy	-8773.61218903	Eh
Two Electron Energy	3729.63877461	Eh
Potential Energy	-4066.16911749	Eh
Kinetic Energy	2029.98204669	Eh
Virial Ratio	2.00305669
Dispersion correction	-0.032563876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.66352	47.02994	-1.63358
y	-31.78098	28.46806	-3.31292
z	-16.20651	14.08978	-2.11674
μ [Debye]			10.82119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18707081	Eh
Final Single Point Energy	-2036.21963468
CPCM Dielectric	-0.03329978	Eh
Nuclear Repulsion	3007.78634362	Eh
Dispersion correction	-0.032563876	Eh

Report data

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