Spirodiclofen_CONF138_gas

Title:	Spirodiclofen_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347113
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_CONF138_gas
Cl	1.415952	1.692503	2.425092
Cl	5.708329	0.095581	-0.354064
O	-2.109058	2.306824	0.063937
O	-1.091331	-1.110014	0.258294
O	-0.229037	3.494426	-0.180953
O	-0.835516	-1.466035	-1.933802
C	-2.489083	0.937868	0.184745
C	-3.435091	0.579882	-0.963066
C	-3.164008	0.726878	1.542128
C	-4.754228	1.338469	-0.859738
C	-4.486567	1.480987	1.636467
C	-5.421768	1.109609	0.491240
C	-1.169999	0.230607	0.096333
C	-0.170184	1.089942	-0.047991
C	-0.771682	2.440857	-0.067529
C	-0.709104	-3.358837	-0.419968
C	1.269983	0.840197	-0.129942
C	-0.856335	-1.904870	-0.824489
C	-0.045040	-4.141369	-1.562986
C	0.088502	-3.500912	0.879764
C	-2.132995	-3.901765	-0.209152
C	2.098630	1.098297	0.958949
C	1.852902	0.350806	-1.293786
C	1.409908	-3.794569	-1.847482
C	3.463684	0.873135	0.901566
C	3.214355	0.113922	-1.374703
C	4.009210	0.379576	-0.271914
H	-2.941518	0.773977	-1.917200
H	-3.633326	-0.495903	-0.924374
H	-3.341180	-0.344717	1.675408
H	-2.480569	1.035370	2.337166
H	-5.413757	1.019681	-1.669443
H	-4.575906	2.406247	-1.009185
H	-4.295462	2.556826	1.623656
H	-4.955388	1.262489	2.598044
H	-6.345293	1.688178	0.557676
H	-5.710590	0.056525	0.581811
H	-0.113173	-5.202249	-1.304378
H	-0.633899	-4.015260	-2.473628
H	-0.449613	-3.099894	1.737106
H	1.055709	-3.000657	0.833622
H	0.273324	-4.558855	1.072770
H	-2.081289	-4.952469	0.078859
H	-2.725621	-3.837355	-1.122739
H	-2.660549	-3.368767	0.582480
H	1.224340	0.157830	-2.151957
H	2.058423	-4.010657	-0.998679
H	1.776729	-4.382908	-2.688407
H	1.539535	-2.744679	-2.108351
H	4.089897	1.080203	1.757352
H	3.652231	-0.264950	-2.287190

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	1.722993
Cl2	C27	1.724647
O3	C15	1.350490
O3	C7	1.425852
O4	C13	1.352658
O4	C18	1.363612
O5	C15	1.190519
O6	C18	1.193141
C7	C9	1.530532
C7	C13	1.499339
C7	C8	1.529887
C8	H29	1.094581
C8	H28	1.091631
C8	C10	1.525206
C9	C11	1.525366
C9	H31	1.092859
C9	H30	1.094289
C10	C12	1.524181
C10	H33	1.092833
C10	H32	1.091891
C11	C12	1.524489
C11	H34	1.092756
C11	H35	1.091863
C12	H36	1.091812
C12	H37	1.095722
C13	C14	1.326241
C14	C15	1.478903
C14	C17	1.463957
C16	C20	1.531556
C16	C19	1.536173
C16	C21	1.538402
C16	C18	1.516356
C17	C22	1.392464
C17	C23	1.390623
C19	C24	1.522525
C19	H39	1.091754
C19	H38	1.094069
C20	H41	1.089896
C20	H42	1.091171
C20	H40	1.088769
C21	H43	1.090689
C21	H44	1.090869
C21	H45	1.090450
C22	C25	1.384689
C23	C26	1.384274
C23	H46	1.081105
C24	H47	1.089831
C24	H49	1.089553
C24	H48	1.089888
C25	H50	1.080458
C25	C27	1.385011
C26	H51	1.080700
C26	C27	1.385103

Total SCF energy

	Value	Units
Total Energy	-2036.16071679	Eh
Nuclear Repulsion	2988.68022314	Eh
Electronic Energy	-5024.84093993	Eh
One Electron Energy	-8735.07062724	Eh
Two Electron Energy	3710.22968731	Eh
Potential Energy	-4066.18773143	Eh
Kinetic Energy	2030.02701464	Eh
Virial Ratio	2.00302149
Dispersion correction	-0.032110104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.08482	43.03306	-1.05176
y	-32.51780	30.18316	-2.33464
z	-7.76459	8.03218	0.26759
μ [Debye]			6.54401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.16071679	Eh
Final Single Point Energy	-2036.19282689
Nuclear Repulsion	2988.68022314	Eh
Dispersion correction	-0.032110104	Eh

Report data

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