Spirodiclofen_CONF59_gas

Title:	Spirodiclofen_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347096
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_CONF59_gas
Cl	1.592045	1.228108	2.270688
Cl	5.504768	-0.159523	-1.110627
O	-2.137664	2.315142	0.314798
O	-1.267954	-1.010401	-0.638062
O	-0.211400	3.447343	0.437827
O	-0.406082	-1.627709	1.334187
C	-2.571504	0.989108	0.021538
C	-3.507582	1.023255	-1.188220
C	-3.279491	0.406985	1.247910
C	-4.804709	1.762215	-0.876829
C	-4.577133	1.148169	1.552842
C	-5.503514	1.170536	0.342169
C	-1.280199	0.288471	-0.269477
C	-0.244728	1.107903	-0.138208
C	-0.792177	2.427390	0.239104
C	-0.641576	-3.301380	-0.406044
C	1.170159	0.818012	-0.360563
C	-0.740683	-1.931914	0.233478
C	0.581774	-3.296781	-1.351868
C	-0.476886	-4.346674	0.695639
C	-1.900533	-3.618173	-1.220716
C	2.100887	0.847861	0.675136
C	1.618477	0.480686	-1.633806
C	1.935245	-3.080543	-0.689589
C	3.436101	0.552013	0.451091
C	2.946572	0.183774	-1.881637
C	3.846482	0.221559	-0.829564
H	-2.992129	1.484973	-2.034030
H	-3.731287	-0.008226	-1.477244
H	-3.503858	-0.645342	1.046965
H	-2.601645	0.427300	2.103588
H	-5.460034	1.718457	-1.749179
H	-4.589459	2.819479	-0.703411
H	-4.350887	2.170586	1.865387
H	-5.071032	0.668607	2.400443
H	-6.406410	1.740553	0.570477
H	-5.832526	0.150382	0.114862
H	0.582808	-4.261829	-1.867366
H	0.428149	-2.543820	-2.129863
H	0.366454	-4.137703	1.349532
H	-0.322831	-5.328802	0.246176
H	-1.367990	-4.405543	1.321495
H	-2.803568	-3.558095	-0.610895
H	-1.833657	-4.638126	-1.601065
H	-2.023437	-2.955635	-2.076057
H	0.908276	0.464651	-2.450110
H	1.990057	-2.139782	-0.142022
H	2.182351	-3.882205	0.005618
H	2.720428	-3.055378	-1.444615
H	4.143329	0.575444	1.267739
H	3.277581	-0.070995	-2.878210

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	1.717351
Cl2	C27	1.724567
O3	C15	1.352281
O3	C7	1.425687
O4	C18	1.373602
O4	C13	1.350212
O5	C15	1.190419
O6	C18	1.189983
C7	C8	1.530007
C7	C13	1.497682
C7	C9	1.531046
C8	H28	1.092827
C8	C10	1.524980
C8	H29	1.094318
C9	H31	1.091821
C9	H30	1.094583
C9	C11	1.525192
C10	H33	1.092801
C10	H32	1.091952
C10	C12	1.524588
C11	H35	1.091945
C11	H34	1.092798
C11	C12	1.524602
C12	H36	1.091909
C12	H37	1.095733
C13	C14	1.326989
C14	C17	1.461295
C14	C15	1.477535
C16	C18	1.514677
C16	C19	1.546347
C16	C20	1.527569
C16	C21	1.532652
C17	C23	1.391375
C17	C22	1.392773
C19	H38	1.094101
C19	H39	1.093539
C19	C24	1.522254
C20	H41	1.091020
C20	H40	1.087413
C20	H42	1.090517
C21	H44	1.090615
C21	H45	1.088885
C21	H43	1.091313
C22	C25	1.385828
C23	C26	1.383262
C23	H46	1.082125
C24	H47	1.089892
C24	H49	1.089592
C24	H48	1.089512
C25	H50	1.080571
C25	C27	1.384807
C26	C27	1.384963
C26	H51	1.080570

Total SCF energy

	Value	Units
Total Energy	-2036.15982732	Eh
Nuclear Repulsion	3027.41101970	Eh
Electronic Energy	-5063.57084703	Eh
One Electron Energy	-8812.75021120	Eh
Two Electron Energy	3749.17936418	Eh
Potential Energy	-4066.19773810	Eh
Kinetic Energy	2030.03791078	Eh
Virial Ratio	2.00301567
Dispersion correction	-0.033959725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.55017	42.36515	-1.18502
y	-28.22580	26.12383	-2.10196
z	-9.40690	8.22245	-1.18445
μ [Debye]			6.83240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.15982732	Eh
Final Single Point Energy	-2036.19378705
Nuclear Repulsion	3027.4110197	Eh
Dispersion correction	-0.033959725	Eh

Report data

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