Spirodiclofen_CONF11_gas

Title:	Spirodiclofen_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347119
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_CONF11_gas
Cl	0.771651	-0.085050	-2.552331
Cl	5.698093	0.223728	-0.499611
O	-2.068517	2.472616	0.336907
O	-1.164347	-0.950389	-0.075615
O	-0.153646	3.626334	0.352190
O	-0.323871	-1.240458	1.980415
C	-2.484457	1.111991	0.234765
C	-3.391083	0.955317	-0.988007
C	-3.217828	0.717398	1.518190
C	-4.697291	1.725200	-0.823372
C	-4.522703	1.491780	1.677266
C	-5.421611	1.325024	0.457279
C	-1.182750	0.389520	0.069134
C	-0.159794	1.236161	0.050573
C	-0.726725	2.585009	0.257148
C	-0.637624	-3.183576	0.557038
C	1.268855	0.979001	-0.106079
C	-0.671816	-1.720128	0.947253
C	0.517259	-3.390336	-0.449421
C	-0.427512	-4.025146	1.813698
C	-1.956913	-3.591172	-0.110325
C	1.800165	0.374343	-1.243010
C	2.155020	1.363507	0.897276
C	1.913530	-3.076642	0.071368
C	3.159664	0.137981	-1.373182
C	3.513554	1.135241	0.792551
C	4.006175	0.518846	-0.347305
H	-2.854100	1.283116	-1.881449
H	-3.605539	-0.109469	-1.120716
H	-3.435957	-0.354201	1.473374
H	-2.561113	0.869861	2.377024
H	-5.332360	1.541581	-1.692338
H	-4.490881	2.798225	-0.812359
H	-4.303029	2.550663	1.834084
H	-5.035463	1.146165	2.577110
H	-6.329795	1.918948	0.576248
H	-5.744220	0.280780	0.382478
H	0.476368	-4.437093	-0.766006
H	0.320134	-2.798510	-1.346194
H	-1.273636	-3.938846	2.496124
H	0.465767	-3.741834	2.365856
H	-0.333206	-5.075803	1.535175
H	-1.942089	-4.663661	-0.307187
H	-2.118074	-3.084285	-1.060450
H	-2.815391	-3.391699	0.533607
H	1.763917	1.842800	1.783930
H	2.205831	-3.738454	0.886040
H	2.645459	-3.204201	-0.725902
H	2.009421	-2.050613	0.429471
H	3.549561	-0.331621	-2.264870
H	4.183345	1.435383	1.585433

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	1.727196
Cl2	C27	1.724204
O3	C15	1.348851
O3	C7	1.426443
O4	C18	1.371621
O4	C13	1.347831
O5	C15	1.192397
O6	C18	1.191039
C7	C8	1.530258
C7	C13	1.497945
C7	C9	1.529940
C8	H28	1.092722
C8	C10	1.525124
C8	H29	1.094245
C9	H30	1.094492
C9	H31	1.091840
C9	C11	1.525671
C10	H33	1.092753
C10	H32	1.091847
C10	C12	1.524745
C11	H35	1.091830
C11	H34	1.092740
C11	C12	1.524536
C12	H36	1.091649
C12	H37	1.095499
C13	C14	1.328000
C14	C17	1.460037
C14	C15	1.477659
C16	C18	1.514964
C16	C20	1.526952
C16	C19	1.545789
C16	C21	1.533633
C17	C22	1.393023
C17	C23	1.392787
C19	C24	1.522891
C19	H39	1.092391
C19	H38	1.094348
C20	H42	1.091031
C20	H41	1.087700
C20	H40	1.090449
C21	H43	1.090508
C21	H44	1.088873
C21	H45	1.091523
C22	C25	1.386019
C23	C26	1.381553
C23	H46	1.081128
C24	H49	1.090948
C24	H48	1.089785
C24	H47	1.089553
C25	H50	1.080580
C25	C27	1.383497
C26	H51	1.080448
C26	C27	1.386322

Total SCF energy

	Value	Units
Total Energy	-2036.16188136	Eh
Nuclear Repulsion	3030.51155146	Eh
Electronic Energy	-5066.67343283	Eh
One Electron Energy	-8818.75784006	Eh
Two Electron Energy	3752.08440723	Eh
Potential Energy	-4066.18840865	Eh
Kinetic Energy	2030.02652729	Eh
Virial Ratio	2.00302230
Dispersion correction	-0.033987818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.20999	40.15708	-1.05291
y	-24.14229	22.18696	-1.95533
z	12.97236	-13.09487	-0.12252
μ [Debye]			5.65338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.16188136	Eh
Final Single Point Energy	-2036.19586918
Nuclear Repulsion	3030.51155146	Eh
Dispersion correction	-0.033987818	Eh

Report data

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