Spirodiclofen_CONF71_water

Title:	Spirodiclofen_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347003
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_CONF71_water
Cl	1.518598	1.396442	2.374498
Cl	5.489842	-0.224714	-0.831665
O	-2.160423	2.369185	0.291637
O	-1.340365	-0.978645	-0.555203
O	-0.240021	3.490292	0.410457
O	-0.000891	-1.627425	1.112255
C	-2.609708	1.028341	0.033212
C	-3.516505	1.030759	-1.196099
C	-3.333146	0.494575	1.270239
C	-4.827498	1.762399	-0.932528
C	-4.647688	1.226511	1.518295
C	-5.544451	1.195562	0.286853
C	-1.318439	0.313401	-0.201663
C	-0.271812	1.126753	-0.057639
C	-0.822168	2.449000	0.243748
C	-0.545378	-3.222283	-0.638769
C	1.147606	0.827248	-0.239864
C	-0.545413	-1.895035	0.082047
C	0.640671	-4.066040	-0.150403
C	-1.856344	-3.930520	-0.257561
C	-0.491827	-3.030226	-2.156499
C	2.061178	0.920271	0.806854
C	1.613792	0.387452	-1.475588
C	2.022399	-3.542869	-0.518024
C	3.398836	0.606092	0.637248
C	2.944570	0.060712	-1.672663
C	3.824276	0.177306	-0.609625
H	-2.982117	1.469741	-2.041795
H	-3.727948	-0.009642	-1.456464
H	-3.534335	-0.567768	1.106970
H	-2.671804	0.565894	2.136890
H	-5.459788	1.678124	-1.818248
H	-4.638513	2.829999	-0.789227
H	-4.450257	2.262782	1.806299
H	-5.152048	0.762384	2.367874
H	-6.461915	1.755927	0.477638
H	-5.844902	0.162659	0.082642
H	0.570630	-4.197255	0.931698
H	0.512875	-5.062533	-0.581150
H	-1.895205	-4.898415	-0.758561
H	-2.733476	-3.360758	-0.565263
H	-1.919495	-4.105514	0.817228
H	0.338963	-2.397090	-2.469969
H	-1.411376	-2.598565	-2.549679
H	-0.362226	-4.004140	-2.630327
H	0.920995	0.307390	-2.302911
H	2.789889	-4.201761	-0.111030
H	2.171410	-3.505580	-1.597269
H	2.214211	-2.544678	-0.121650
H	4.091243	0.685806	1.463728
H	3.284355	-0.276081	-2.641669

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	1.725874
Cl2	C27	1.727724
O3	C15	1.341488
O3	C7	1.437534
O4	C18	1.370331
O4	C13	1.339722
O5	C15	1.204565
O6	C18	1.195595
C7	C8	1.527577
C7	C13	1.494550
C7	C9	1.529217
C8	H28	1.092464
C8	C10	1.524293
C8	H29	1.093130
C9	H31	1.092494
C9	H30	1.093484
C9	C11	1.524888
C10	H33	1.093627
C10	H32	1.091509
C10	C12	1.523882
C11	H35	1.091594
C11	H34	1.093519
C11	C12	1.523677
C12	H36	1.091855
C12	H37	1.094925
C13	C14	1.333309
C14	C17	1.462073
C14	C15	1.463579
C16	C18	1.510352
C16	C21	1.530770
C16	C19	1.535298
C16	C20	1.538035
C17	C23	1.392036
C17	C22	1.392439
C19	C24	1.522506
C19	H38	1.092275
C19	H39	1.093103
C20	H41	1.090261
C20	H40	1.090565
C20	H42	1.090771
C21	H43	1.090567
C21	H45	1.090788
C21	H44	1.089262
C22	C25	1.384487
C23	C26	1.384402
C23	H46	1.082054
C24	H49	1.091004
C24	H47	1.090332
C24	H48	1.090121
C25	H50	1.081134
C25	C27	1.385478
C26	H51	1.080674
C26	C27	1.384748

Solvation input


CPCM Dielectric	-0.04115776Eh
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	-2036.17535649	Eh
Nuclear Repulsion	3021.19498452	Eh
Electronic Energy	-5057.37034101	Eh
One Electron Energy	-8800.51037397	Eh
Two Electron Energy	3743.14003296	Eh
Potential Energy	-4066.16640345	Eh
Kinetic Energy	2029.99104695	Eh
Virial Ratio	2.00304647
Dispersion correction	-0.033351634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.55115	41.44959	-2.10157
y	-28.53380	25.04638	-3.48743
z	-12.63561	10.53843	-2.09718
μ [Debye]			11.64158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17535649	Eh
Final Single Point Energy	-2036.20870813
CPCM Dielectric	-0.04115776	Eh
Nuclear Repulsion	3021.19498452	Eh
Dispersion correction	-0.033351634	Eh

Report data

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