Spirodiclofen_CONF200_gas

Title:	Spirodiclofen_CONF200_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347103
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_CONF200_gas
Cl	1.238899	1.620752	2.616323
Cl	5.860139	0.380244	0.207568
O	-2.057322	2.261887	-0.052962
O	-0.906091	-1.114632	0.003387
O	-0.225509	3.544193	-0.015101
O	-0.393088	-1.281902	-2.167168
C	-2.378651	0.873411	-0.062192
C	-3.192209	0.554979	-1.317856
C	-3.167163	0.536905	1.206103
C	-4.555545	1.239130	-1.293301
C	-4.531370	1.219087	1.220627
C	-5.333154	0.883237	-0.031514
C	-1.023903	0.230869	-0.065820
C	-0.057923	1.139187	-0.042519
C	-0.721414	2.462030	-0.031828
C	-0.474448	-3.302960	-0.820662
C	1.393790	0.952858	0.008974
C	-0.562715	-1.817115	-1.114554
C	-1.914316	-3.789658	-0.528321
C	0.103016	-4.000879	-2.050570
C	0.444992	-3.531740	0.386159
C	2.094886	1.161038	1.193377
C	2.114635	0.570590	-1.117154
C	-2.043369	-5.281621	-0.255547
C	3.466808	0.989123	1.266239
C	3.486226	0.389501	-1.069355
C	4.151540	0.601738	0.126444
H	-2.622946	0.840910	-2.204407
H	-3.335281	-0.529133	-1.370594
H	-3.299903	-0.548490	1.251009
H	-2.578816	0.820165	2.082426
H	-5.117499	0.946026	-2.182441
H	-4.423575	2.322249	-1.354855
H	-4.398895	2.301178	1.296976
H	-5.075475	0.910903	2.115753
H	-6.290274	1.408424	-0.017783
H	-5.568358	-0.187052	-0.038001
H	-2.309237	-3.242211	0.330666
H	-2.551085	-3.530845	-1.380482
H	0.220946	-5.066425	-1.857889
H	1.086674	-3.606704	-2.304716
H	-0.536109	-3.885041	-2.925351
H	1.420485	-3.066921	0.235785
H	0.618120	-4.598522	0.524951
H	0.024307	-3.139072	1.310743
H	1.587806	0.414598	-2.047823
H	-1.454971	-5.594589	0.606800
H	-3.082633	-5.529242	-0.040299
H	-1.739729	-5.887526	-1.108510
H	3.991211	1.154517	2.196154
H	4.031065	0.093218	-1.954296

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	1.723028
Cl2	C27	1.724805
O3	C7	1.425203
O3	C15	1.350983
O4	C18	1.364251
O4	C13	1.352421
O5	C15	1.190495
O6	C18	1.192989
C7	C8	1.529695
C7	C13	1.499405
C7	C9	1.530869
C8	H28	1.091691
C8	C10	1.525566
C8	H29	1.094783
C9	H30	1.094403
C9	C11	1.525334
C9	H31	1.092854
C10	C12	1.524284
C10	H33	1.092864
C10	H32	1.091912
C11	C12	1.524306
C11	H34	1.092840
C11	H35	1.091915
C12	H36	1.091828
C12	H37	1.095847
C13	C14	1.326161
C14	C17	1.464527
C14	C15	1.479949
C16	C18	1.517201
C16	C21	1.534317
C16	C20	1.527491
C16	C19	1.547759
C17	C22	1.392008
C17	C23	1.390651
C19	H39	1.094823
C19	C24	1.522174
C19	H38	1.092483
C20	H40	1.089230
C20	H42	1.089560
C20	H41	1.089746
C21	H43	1.090988
C21	H44	1.089615
C21	H45	1.089045
C22	C25	1.384570
C23	H46	1.080753
C23	C26	1.384319
C24	H48	1.089825
C24	H49	1.089433
C24	H47	1.089864
C25	H50	1.080322
C25	C27	1.384940
C26	C27	1.384782
C26	H51	1.080627

Total SCF energy

	Value	Units
Total Energy	-2036.16015723	Eh
Nuclear Repulsion	2966.70612526	Eh
Electronic Energy	-5002.86628249	Eh
One Electron Energy	-8691.10157966	Eh
Two Electron Energy	3688.23529717	Eh
Potential Energy	-4066.18423132	Eh
Kinetic Energy	2030.02407408	Eh
Virial Ratio	2.00302267
Dispersion correction	-0.031309672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.43037	47.34918	-1.08119
y	-37.18996	34.74649	-2.44346
z	-12.24535	12.27545	0.03010
μ [Debye]			6.79207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.16015723	Eh
Final Single Point Energy	-2036.19146691
Nuclear Repulsion	2966.70612526	Eh
Dispersion correction	-0.031309672	Eh

Report data

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