Spirodiclofen_CONF4_water

Title:	Spirodiclofen_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347018
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_CONF4_water
Cl	1.177257	-0.286287	2.194671
Cl	5.832453	0.833932	-0.188089
O	-2.093811	2.447056	-0.082670
O	-1.179778	-0.951244	0.120711
O	-0.240876	3.662966	-0.243153
O	0.637908	-1.397566	-1.099491
C	-2.463179	1.067078	0.026515
C	-3.345078	0.693095	-1.163930
C	-3.184858	0.849702	1.357465
C	-4.694756	1.401224	-1.111164
C	-4.535458	1.555856	1.391976
C	-5.406020	1.144137	0.211210
C	-1.132620	0.376876	-0.007834
C	-0.127396	1.258813	-0.101630
C	-0.765374	2.580788	-0.157523
C	-0.461720	-3.226255	0.048807
C	1.329545	1.132987	-0.105214
C	-0.223287	-1.793485	-0.369915
C	-1.433448	-3.856464	-0.979607
C	0.881055	-3.956503	0.057179
C	-1.097042	-3.326264	1.437423
C	2.031460	0.458831	0.891146
C	2.071930	1.731065	-1.122364
C	-0.982124	-3.860086	-2.431817
C	3.412946	0.358274	0.879274
C	3.451489	1.644585	-1.162779
C	4.109587	0.956337	-0.156181
H	-2.816732	0.919846	-2.092950
H	-3.501863	-0.388510	-1.141304
H	-3.336760	-0.224641	1.489374
H	-2.542453	1.183681	2.175825
H	-5.305478	1.054267	-1.946509
H	-4.559359	2.476734	-1.255490
H	-4.392738	2.639998	1.387178
H	-5.031738	1.315954	2.334057
H	-6.354864	1.683482	0.238403
H	-5.647754	0.079369	0.292256
H	-1.592921	-4.886041	-0.648332
H	-2.403375	-3.357955	-0.900798
H	0.717875	-5.007025	0.299676
H	1.546730	-3.540548	0.815302
H	1.397840	-3.914104	-0.899848
H	-0.489681	-2.839698	2.201314
H	-1.179822	-4.379162	1.708957
H	-2.100272	-2.902689	1.473627
H	1.556699	2.252306	-1.917663
H	-0.019391	-4.353649	-2.565159
H	-1.707746	-4.402155	-3.038424
H	-0.906259	-2.856119	-2.850147
H	3.931593	-0.174480	1.663964
H	4.002035	2.105308	-1.970877

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	1.727438
Cl2	C27	1.727504
O3	C7	1.432722
O3	C15	1.337248
O4	C13	1.335159
O4	C18	1.365635
O5	C15	1.205628
O6	C18	1.196114
C7	C9	1.529543
C7	C13	1.499315
C7	C8	1.527995
C8	H29	1.093144
C8	H28	1.092540
C8	C10	1.525078
C9	C11	1.524456
C9	H31	1.092675
C9	H30	1.093017
C10	C12	1.523372
C10	H33	1.093565
C10	H32	1.091404
C11	C12	1.523679
C11	H34	1.093506
C11	H35	1.091496
C12	H36	1.091759
C12	H37	1.094867
C13	C14	1.340554
C14	C15	1.468931
C14	C17	1.462369
C16	C21	1.530324
C16	C20	1.528521
C16	C18	1.511624
C16	C19	1.548888
C17	C22	1.392804
C17	C23	1.394068
C19	H38	1.093254
C19	H39	1.093380
C19	C24	1.520730
C20	H41	1.091280
C20	H40	1.090426
C20	H42	1.088469
C21	H43	1.090488
C21	H45	1.089586
C21	H44	1.090494
C22	C25	1.385192
C23	C26	1.382858
C23	H46	1.081506
C24	H47	1.090064
C24	H49	1.090278
C24	H48	1.090109
C25	H50	1.081000
C25	C27	1.383891
C26	H51	1.080920
C26	C27	1.385647

Solvation input


CPCM Dielectric	-0.03581181Eh
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	-2036.17378240	Eh
Nuclear Repulsion	3014.67408205	Eh
Electronic Energy	-5050.84786445	Eh
One Electron Energy	-8787.45585411	Eh
Two Electron Energy	3736.60798966	Eh
Potential Energy	-4066.16221633	Eh
Kinetic Energy	2029.98843393	Eh
Virial Ratio	2.00304699
Dispersion correction	-0.032018807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.17774	45.93301	-2.24474
y	-27.36997	24.14327	-3.22670
z	-8.22964	8.41679	0.18714
μ [Debye]			10.00237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.1737824	Eh
Final Single Point Energy	-2036.20580121
CPCM Dielectric	-0.03581181	Eh
Nuclear Repulsion	3014.67408205	Eh
Dispersion correction	-0.032018807	Eh

Report data

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