Spirodiclofen_CONF149_water

Title:	Spirodiclofen_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347023
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_CONF149_water
Cl	1.456690	1.868955	2.350870
Cl	5.734682	0.104076	-0.352199
O	-2.085449	2.305162	0.052603
O	-1.023224	-1.098362	0.255841
O	-0.227657	3.508567	-0.199204
O	-0.993276	-1.493735	-1.939303
C	-2.466280	0.921960	0.173734
C	-3.419026	0.570413	-0.967889
C	-3.120146	0.704593	1.538695
C	-4.749108	1.305186	-0.840187
C	-4.453544	1.435454	1.651300
C	-5.394995	1.052887	0.516199
C	-1.139304	0.234113	0.076224
C	-0.144330	1.103901	-0.070986
C	-0.760381	2.434567	-0.086693
C	-0.737392	-3.364789	-0.408579
C	1.297748	0.862930	-0.149893
C	-0.907752	-1.921709	-0.822940
C	-0.166990	-4.170269	-1.584094
C	0.158771	-3.490858	0.825550
C	-2.144763	-3.887238	-0.076192
C	2.134735	1.188828	0.915070
C	1.873286	0.296156	-1.282419
C	1.261189	-3.827351	-1.984364
C	3.499635	0.963070	0.867180
C	3.234257	0.052039	-1.355787
C	4.033353	0.392392	-0.277205
H	-2.940814	0.786628	-1.925252
H	-3.600079	-0.507285	-0.932920
H	-3.281080	-0.369755	1.663072
H	-2.430354	1.017964	2.326007
H	-5.408996	0.974528	-1.644292
H	-4.600414	2.378598	-0.986778
H	-4.288755	2.516427	1.647129
H	-4.903075	1.197654	2.616983
H	-6.328773	1.612556	0.597976
H	-5.655755	-0.006969	0.602183
H	-0.210870	-5.223348	-1.294390
H	-0.829146	-4.071041	-2.446985
H	0.361865	-4.546983	1.007524
H	-0.316489	-3.093168	1.721534
H	1.116836	-2.986442	0.699788
H	-2.604163	-3.329455	0.740470
H	-2.072636	-4.930824	0.232053
H	-2.807542	-3.838182	-0.941081
H	1.246083	0.046478	-2.126825
H	1.974389	-4.064257	-1.194830
H	1.552109	-4.403462	-2.863126
H	1.386471	-2.773078	-2.235888
H	4.131052	1.221877	1.705723
H	3.659345	-0.392140	-2.244915

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	1.727379
Cl2	C27	1.727215
O3	C7	1.439775
O3	C15	1.338639
O4	C13	1.349528
O4	C18	1.361985
O5	C15	1.204130
O6	C18	1.198642
C7	C9	1.529022
C7	C13	1.497834
C7	C8	1.527944
C8	H29	1.093360
C8	H28	1.091778
C8	C10	1.524899
C9	C11	1.524726
C9	H31	1.092646
C9	H30	1.093432
C10	C12	1.523354
C10	H33	1.093532
C10	H32	1.091500
C11	C12	1.523529
C11	H34	1.093469
C11	H35	1.091408
C12	H36	1.091723
C12	H37	1.094844
C13	C14	1.329727
C14	C15	1.466437
C14	C17	1.464200
C16	C20	1.530384
C16	C19	1.534924
C16	C21	1.537572
C16	C18	1.511025
C17	C23	1.391076
C17	C22	1.393163
C19	H39	1.092189
C19	C24	1.522335
C19	H38	1.093082
C20	H42	1.090018
C20	H40	1.090762
C20	H41	1.089411
C21	H45	1.090741
C21	H43	1.090462
C21	H44	1.090545
C22	C25	1.384273
C23	H46	1.081085
C23	C26	1.384636
C24	H47	1.090020
C24	H49	1.091078
C24	H48	1.090303
C25	H50	1.081121
C25	C27	1.385693
C26	C27	1.384823
C26	H51	1.080992

Solvation input


CPCM Dielectric	-0.03647925Eh
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	-2036.17397493	Eh
Nuclear Repulsion	2985.73985181	Eh
Electronic Energy	-5021.91382674	Eh
One Electron Energy	-8729.10156336	Eh
Two Electron Energy	3707.18773662	Eh
Potential Energy	-4066.15325511	Eh
Kinetic Energy	2029.97928018	Eh
Virial Ratio	2.00305160
Dispersion correction	-0.032067313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.43759	43.00278	-1.43481
y	-33.48528	29.77386	-3.71143
z	-7.47193	8.00512	0.53319
μ [Debye]			10.20451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17397493	Eh
Final Single Point Energy	-2036.20604225
CPCM Dielectric	-0.03647925	Eh
Nuclear Repulsion	2985.73985181	Eh
Dispersion correction	-0.032067313	Eh

Report data

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