Spirodiclofen_CONF51_water

Title:	Spirodiclofen_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347014
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_CONF51_water
Cl	1.128273	-0.110888	2.363950
Cl	5.839130	0.619792	-0.060597
O	-2.068858	2.475166	-0.091205
O	-1.026523	-0.910435	0.086780
O	-0.229114	3.724572	-0.181246
O	0.224891	-1.129031	-1.751189
C	-2.420212	1.083905	-0.013382
C	-3.232180	0.701326	-1.250120
C	-3.202881	0.838255	1.275823
C	-4.599573	1.376753	-1.262233
C	-4.569200	1.514272	1.247127
C	-5.370355	1.094375	0.020997
C	-1.076761	0.426182	0.000161
C	-0.089898	1.322216	-0.046022
C	-0.739593	2.634793	-0.115509
C	-0.413063	-3.128730	-0.520560
C	1.360644	1.147563	-0.027367
C	-0.333847	-1.650550	-0.831645
C	-1.906868	-3.529256	-0.476932
C	0.330757	-3.889058	-1.614644
C	0.266816	-3.375320	0.833240
C	2.018205	0.489003	1.009889
C	2.134793	1.653815	-1.069488
C	-2.154953	-5.021243	-0.311810
C	3.393540	0.317754	1.009216
C	3.508825	1.499879	-1.093696
C	4.124193	0.827233	-0.050112
H	-2.662802	0.944309	-2.150215
H	-3.365131	-0.384146	-1.239940
H	-3.335031	-0.241306	1.387103
H	-2.610644	1.176974	2.129142
H	-5.158574	1.019496	-2.128913
H	-4.483051	2.455965	-1.395053
H	-4.449514	2.601197	1.257390
H	-5.107157	1.256352	2.161126
H	-6.330791	1.613071	0.004014
H	-5.592512	0.024104	0.082331
H	-2.397072	-3.002595	0.343900
H	-2.391253	-3.190838	-1.397861
H	-0.139546	-3.767041	-2.590807
H	0.343398	-4.952556	-1.383454
H	1.368725	-3.566135	-1.693150
H	0.320881	-4.446774	1.023799
H	-0.275066	-2.917758	1.659870
H	1.288692	-2.993519	0.838995
H	1.648640	2.164851	-1.889843
H	-1.813597	-5.597315	-1.171100
H	-1.670579	-5.425044	0.577681
H	-3.224484	-5.203741	-0.206081
H	3.882522	-0.196181	1.824822
H	4.086596	1.896371	-1.916745

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	1.727811
Cl2	C27	1.727469
O3	C7	1.437050
O3	C15	1.339036
O4	C18	1.367872
O4	C13	1.340363
O5	C15	1.205209
O6	C18	1.195714
C7	C9	1.528059
C7	C13	1.495876
C7	C8	1.528129
C8	H29	1.093631
C8	H28	1.092430
C8	C10	1.525160
C9	C11	1.524680
C9	H31	1.092533
C9	H30	1.093297
C10	H33	1.093580
C10	H32	1.091443
C10	C12	1.523326
C11	H34	1.093543
C11	H35	1.091474
C11	C12	1.523666
C12	H36	1.091683
C12	H37	1.094804
C13	C14	1.333757
C14	C17	1.461138
C14	C15	1.466216
C16	C21	1.534867
C16	C20	1.525905
C16	C18	1.512635
C16	C19	1.547184
C17	C22	1.393552
C17	C23	1.393418
C19	C24	1.521459
C19	H39	1.094196
C19	H38	1.091530
C20	H42	1.089872
C20	H41	1.088410
C20	H40	1.090398
C21	H43	1.089610
C21	H44	1.089181
C21	H45	1.090888
C22	C25	1.385956
C23	C26	1.382840
C23	H46	1.081889
C24	H49	1.090129
C24	H47	1.089386
C24	H48	1.090352
C25	C27	1.384051
C25	H50	1.080947
C26	H51	1.080942
C26	C27	1.385712

Solvation input


CPCM Dielectric	-0.03621316Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2036.17397860	Eh
Nuclear Repulsion	2998.34802312	Eh
Electronic Energy	-5034.52200172	Eh
One Electron Energy	-8754.47930848	Eh
Two Electron Energy	3719.95730676	Eh
Potential Energy	-4066.16698340	Eh
Kinetic Energy	2029.99300480	Eh
Virial Ratio	2.00304483
Dispersion correction	-0.032088056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.82636	46.92786	-1.89850
y	-29.91717	26.62690	-3.29028
z	-8.88507	9.11994	0.23487
μ [Debye]			9.67401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.1739786	Eh
Final Single Point Energy	-2036.20606665
CPCM Dielectric	-0.03621316	Eh
Nuclear Repulsion	2998.34802312	Eh
Dispersion correction	-0.032088056	Eh

Report data

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