Spirodiclofen_CONF78_water

Title:	Spirodiclofen_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347000
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_CONF78_water
Cl	1.292559	1.919408	-2.220318
Cl	5.689250	0.074255	0.217432
O	-2.115436	2.309683	0.403725
O	-1.268185	-1.128344	0.385553
O	-0.218999	3.470372	0.345785
O	0.210185	-1.454356	-1.260923
C	-2.534793	0.936786	0.412018
C	-3.404962	0.674716	-0.817045
C	-3.292706	0.657823	1.709310
C	-4.725793	1.433990	-0.746181
C	-4.613713	1.417962	1.766697
C	-5.475920	1.128346	0.544162
C	-1.226425	0.210455	0.334544
C	-0.199054	1.060976	0.270704
C	-0.781979	2.404968	0.332005
C	-0.719586	-3.396541	-0.162537
C	1.243984	0.822387	0.248846
C	-0.500494	-1.920133	-0.418643
C	0.650572	-4.097683	-0.148547
C	-1.490359	-3.679778	1.124335
C	-1.530135	-3.915361	-1.361390
C	2.032035	1.199058	-0.836137
C	1.870481	0.202202	1.324413
C	1.572499	-3.699108	0.992826
C	3.398471	0.979898	-0.857199
C	3.234775	-0.036444	1.328651
C	3.985098	0.360623	0.234826
H	-2.847479	0.935855	-1.719642
H	-3.604711	-0.399198	-0.864031
H	-3.491026	-0.415966	1.759038
H	-2.657205	0.905960	2.562633
H	-5.332462	1.163026	-1.612271
H	-4.543769	2.509377	-0.823132
H	-4.424953	2.492389	1.841334
H	-5.141071	1.135130	2.679671
H	-6.397814	1.711619	0.589383
H	-5.771663	0.074101	0.550591
H	0.455543	-5.172009	-0.098816
H	1.152294	-3.926787	-1.103279
H	-2.516220	-3.315080	1.075686
H	-1.019042	-3.249612	2.007474
H	-1.536865	-4.759678	1.271749
H	-1.728235	-4.979042	-1.224720
H	-0.988399	-3.791840	-2.299307
H	-2.490615	-3.405188	-1.449532
H	1.277487	-0.099828	2.177643
H	1.792932	-2.630073	0.994052
H	1.153330	-3.952665	1.966602
H	2.526019	-4.220615	0.905354
H	3.990666	1.277696	-1.711329
H	3.698912	-0.523772	2.174455

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	1.726756
Cl2	C27	1.728133
O3	C7	1.435540
O3	C15	1.338780
O4	C13	1.340421
O4	C18	1.364921
O5	C15	1.205082
O6	C18	1.196432
C7	C8	1.528552
C7	C13	1.498461
C7	C9	1.528142
C8	H28	1.092548
C8	C10	1.525160
C8	H29	1.093343
C9	H30	1.093081
C9	C11	1.525177
C9	H31	1.092517
C10	C12	1.523514
C10	H33	1.093394
C10	H32	1.091595
C11	C12	1.523768
C11	H34	1.093432
C11	H35	1.091614
C12	H36	1.091852
C12	H37	1.094960
C13	C14	1.335273
C14	C17	1.462792
C14	C15	1.466245
C16	C18	1.514388
C16	C19	1.539197
C16	C21	1.537339
C16	C20	1.526550
C17	C23	1.390673
C17	C22	1.392872
C19	H38	1.093017
C19	H39	1.091991
C19	C24	1.520376
C20	H41	1.089549
C20	H40	1.089845
C20	H42	1.090907
C21	H45	1.091131
C21	H43	1.090568
C21	H44	1.090148
C22	C25	1.384060
C23	H46	1.082065
C23	C26	1.385016
C24	H47	1.091526
C24	H48	1.090061
C24	H49	1.090331
C25	C27	1.385695
C25	H50	1.081164
C26	C27	1.384594
C26	H51	1.080877

Solvation input


CPCM Dielectric	-0.04167759Eh
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	-2036.17452903	Eh
Nuclear Repulsion	3000.09148695	Eh
Electronic Energy	-5036.26601598	Eh
One Electron Energy	-8758.35815497	Eh
Two Electron Energy	3722.09213899	Eh
Potential Energy	-4066.15329298	Eh
Kinetic Energy	2029.97876395	Eh
Virial Ratio	2.00305213
Dispersion correction	-0.032096566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.69503	43.49458	-2.20045
y	-33.33420	29.44595	-3.88824
z	11.73604	-10.40740	1.32864
μ [Debye]			11.84754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17452903	Eh
Final Single Point Energy	-2036.20662559
CPCM Dielectric	-0.04167759	Eh
Nuclear Repulsion	3000.09148695	Eh
Dispersion correction	-0.032096566	Eh

Report data

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