Spirodiclofen_CONF23_gas

Title:	Spirodiclofen_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347102
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_CONF23_gas
Cl	1.058821	-0.091349	-2.332033
Cl	5.826671	0.749687	-0.067418
O	-2.091968	2.418584	0.355067
O	-1.169669	-0.948567	-0.210077
O	-0.221266	3.603207	0.627200
O	0.508329	-1.437314	1.190066
C	-2.458198	1.067198	0.101655
C	-3.231524	1.000966	-1.217554
C	-3.311040	0.554816	1.263973
C	-4.562639	1.739783	-1.124762
C	-4.645735	1.289172	1.350222
C	-5.407545	1.216728	0.031605
C	-1.129844	0.373489	0.017130
C	-0.124177	1.240407	0.160994
C	-0.752656	2.557818	0.408076
C	-0.561281	-3.248605	-0.019764
C	1.327431	1.099882	0.089200
C	-0.312214	-1.816009	0.416257
C	0.052154	-4.204784	1.015616
C	-2.054015	-3.534207	-0.210185
C	0.161845	-3.450202	-1.361562
C	1.973141	0.503497	-0.990111
C	2.127272	1.615706	1.106926
C	-0.589852	-4.200549	2.395596
C	3.352221	0.387216	-1.049045
C	3.504328	1.512352	1.074392
C	4.108683	0.891434	-0.006729
H	-2.612391	1.408611	-2.020348
H	-3.412587	-0.050522	-1.459261
H	-3.492783	-0.513510	1.112501
H	-2.752313	0.653329	2.198057
H	-5.099984	1.628038	-2.068877
H	-4.381088	2.809931	-0.997987
H	-4.472962	2.333723	1.621257
H	-5.240480	0.855364	2.156942
H	-6.338344	1.783017	0.104253
H	-5.693636	0.177727	-0.167463
H	-0.017230	-5.212389	0.595134
H	1.118664	-3.991543	1.110666
H	-2.644743	-3.297522	0.675074
H	-2.189187	-4.596769	-0.418644
H	-2.473678	-2.981849	-1.049445
H	0.034169	-4.484786	-1.683148
H	1.231026	-3.255499	-1.276187
H	-0.239147	-2.806050	-2.142535
H	1.657536	2.099114	1.951355
H	-0.079065	-4.910392	3.045928
H	-0.527081	-3.225203	2.876525
H	-1.638580	-4.497140	2.363436
H	3.825938	-0.080226	-1.900196
H	4.102370	1.912312	1.880625

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	1.729329
Cl2	C27	1.724894
O3	C7	1.422880
O3	C15	1.347573
O4	C13	1.342029
O4	C18	1.371123
O5	C15	1.192992
O6	C18	1.189740
C7	C8	1.530599
C7	C13	1.500967
C7	C9	1.529986
C8	H28	1.092693
C8	C10	1.525230
C8	H29	1.093999
C9	H31	1.092883
C9	H30	1.094210
C9	C11	1.525821
C10	H33	1.092817
C10	H32	1.092053
C10	C12	1.524676
C11	H35	1.092112
C11	H34	1.092885
C11	C12	1.524583
C12	H36	1.091947
C12	H37	1.095901
C13	C14	1.335519
C14	C17	1.460160
C14	C15	1.480408
C16	C18	1.518051
C16	C21	1.537522
C16	C19	1.537073
C16	C20	1.531693
C17	C22	1.391951
C17	C23	1.393408
C19	C24	1.522017
C19	H38	1.094023
C19	H39	1.091765
C20	H41	1.091222
C20	H42	1.088841
C20	H40	1.090258
C21	H43	1.090909
C21	H44	1.090113
C21	H45	1.088873
C22	C25	1.385228
C23	C26	1.381312
C23	H46	1.080461
C24	H48	1.089281
C24	H47	1.089822
C24	H49	1.090335
C25	H50	1.080448
C25	C27	1.383074
C26	H51	1.080571
C26	C27	1.385499

Total SCF energy

	Value	Units
Total Energy	-2036.16107825	Eh
Nuclear Repulsion	3006.04164783	Eh
Electronic Energy	-5042.20272608	Eh
One Electron Energy	-8770.03557979	Eh
Two Electron Energy	3727.83285371	Eh
Potential Energy	-4066.18684300	Eh
Kinetic Energy	2030.02576475	Eh
Virial Ratio	2.00302228
Dispersion correction	-0.031897619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.27440	46.87594	-1.39846
y	-27.91402	25.90158	-2.01244
z	9.62827	-9.82843	-0.20016
μ [Debye]			6.24975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.16107825	Eh
Final Single Point Energy	-2036.19297587
Nuclear Repulsion	3006.04164783	Eh
Dispersion correction	-0.031897619	Eh

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