Spirodiclofen_CONF70_water

Title:	Spirodiclofen_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347004
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_CONF70_water
Cl	1.574041	1.475739	2.346340
Cl	5.561854	0.040591	-0.927433
O	-2.145025	2.344411	0.295543
O	-1.326403	-1.016013	-0.468017
O	-0.239942	3.494164	0.328927
O	0.211077	-1.651665	1.025439
C	-2.579370	0.990319	0.087231
C	-3.502494	0.939988	-1.128809
C	-3.281819	0.489024	1.349192
C	-4.814976	1.671909	-0.875188
C	-4.598405	1.219738	1.591296
C	-5.512161	1.146979	0.374206
C	-1.282741	0.282340	-0.146274
C	-0.244228	1.114336	-0.048207
C	-0.810398	2.438668	0.217325
C	-0.668273	-3.302589	-0.522117
C	1.181354	0.862065	-0.254901
C	-0.493542	-1.937491	0.102420
C	0.625120	-4.111869	-0.344718
C	-1.799426	-3.984360	0.266571
C	-1.058965	-3.215020	-1.997987
C	2.109371	1.009702	0.772775
C	1.645820	0.441924	-1.497178
C	1.830563	-3.593214	-1.114153
C	3.457694	0.763111	0.579707
C	2.988329	0.184928	-1.719037
C	3.881111	0.352090	-0.673880
H	-2.983394	1.349847	-1.998310
H	-3.711461	-0.110569	-1.346335
H	-3.476842	-0.579610	1.221408
H	-2.610426	0.591973	2.204972
H	-5.458428	1.548840	-1.748480
H	-4.632398	2.745642	-0.775834
H	-4.403491	2.265199	1.845663
H	-5.089073	0.778454	2.460999
H	-6.427213	1.713229	0.559381
H	-5.815237	0.107522	0.209889
H	0.866878	-4.181793	0.717667
H	0.404560	-5.131781	-0.670096
H	-1.533923	-4.115710	1.316066
H	-1.985593	-4.970666	-0.159994
H	-2.730271	-3.417977	0.215632
H	-0.373414	-2.597692	-2.578699
H	-2.065794	-2.822367	-2.135035
H	-1.042087	-4.218402	-2.425822
H	0.942073	0.319199	-2.309967
H	1.670914	-3.622144	-2.192127
H	2.088657	-2.567263	-0.846284
H	2.704867	-4.209272	-0.902339
H	4.161101	0.883987	1.391649
H	3.326179	-0.138665	-2.693227

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	1.726232
Cl2	C27	1.728068
O3	C7	1.437225
O3	C15	1.340236
O4	C13	1.338337
O4	C18	1.366813
O5	C15	1.204968
O6	C18	1.195888
C7	C8	1.527562
C7	C13	1.495662
C7	C9	1.528816
C8	H28	1.092466
C8	C10	1.524021
C8	H29	1.093003
C9	H31	1.092578
C9	H30	1.093774
C9	C11	1.525109
C10	H33	1.093667
C10	H32	1.091703
C10	C12	1.524009
C11	H35	1.091728
C11	H34	1.093473
C11	C12	1.523664
C12	H36	1.091902
C12	H37	1.095137
C13	C14	1.334295
C14	C15	1.464551
C14	C17	1.462411
C16	C18	1.511314
C16	C19	1.535992
C16	C21	1.529216
C16	C20	1.538294
C17	C23	1.391222
C17	C22	1.392527
C19	H39	1.093041
C19	H38	1.091787
C19	C24	1.521225
C20	H42	1.090806
C20	H40	1.090497
C20	H41	1.090603
C21	H45	1.090918
C21	H44	1.089341
C21	H43	1.090092
C22	C25	1.384217
C23	C26	1.384774
C23	H46	1.082103
C24	H48	1.091303
C24	H47	1.090116
C24	H49	1.090321
C25	H50	1.081038
C25	C27	1.385533
C26	C27	1.384686
C26	H51	1.080695

Solvation input


CPCM Dielectric	-0.04157974Eh
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	-2036.17523432	Eh
Nuclear Repulsion	3007.15942328	Eh
Electronic Energy	-5043.33465760	Eh
One Electron Energy	-8772.45702531	Eh
Two Electron Energy	3729.12236772	Eh
Potential Energy	-4066.16610310	Eh
Kinetic Energy	2029.99086878	Eh
Virial Ratio	2.00304650
Dispersion correction	-0.032563139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.59993	43.30330	-2.29663
y	-30.43932	26.86076	-3.57856
z	-11.80335	9.94166	-1.86169
μ [Debye]			11.79857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17523432	Eh
Final Single Point Energy	-2036.20779746
CPCM Dielectric	-0.04157974	Eh
Nuclear Repulsion	3007.15942328	Eh
Dispersion correction	-0.032563139	Eh

Report data

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