Spirodiclofen_CONF63_gas

Title:	Spirodiclofen_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347093
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_CONF63_gas
Cl	1.438958	1.356858	2.425780
Cl	5.762542	0.310895	-0.554304
O	-2.115279	2.242412	0.131030
O	-1.068242	-1.039762	-0.740858
O	-0.258610	3.456776	0.413150
O	0.214579	-1.641208	0.998773
C	-2.462163	0.901087	-0.196140
C	-3.291298	0.896660	-1.481810
C	-3.243845	0.287104	0.967996
C	-4.643573	1.573022	-1.283899
C	-4.595641	0.967238	1.157889
C	-5.414071	0.944399	-0.128114
C	-1.122599	0.252740	-0.368567
C	-0.136554	1.114583	-0.141121
C	-0.773923	2.410139	0.175751
C	-0.257625	-3.272596	-0.738764
C	1.308092	0.914453	-0.229245
C	-0.302951	-1.934036	-0.030353
C	-1.687995	-3.826170	-0.900780
C	0.367193	-3.075414	-2.127573
C	0.613492	-4.228067	0.072729
C	2.130347	1.023534	0.889183
C	1.899818	0.598623	-1.447307
C	-2.473797	-4.001431	0.391423
C	3.499983	0.840952	0.797710
C	3.265601	0.404663	-1.562841
C	4.056090	0.534612	-0.433126
H	-2.725726	1.384917	-2.279279
H	-3.442123	-0.142436	-1.790128
H	-3.399800	-0.775381	0.755756
H	-2.642684	0.345031	1.878317
H	-5.218970	1.499786	-2.209051
H	-4.495322	2.639015	-1.094617
H	-4.443719	1.999693	1.482133
H	-5.138097	0.467555	1.963082
H	-6.362000	1.465352	0.019947
H	-5.667104	-0.091438	-0.380447
H	-2.250049	-3.185282	-1.583975
H	-1.600072	-4.793441	-1.403670
H	-0.245442	-2.445421	-2.771661
H	0.473023	-4.044543	-2.616821
H	1.361834	-2.631364	-2.060346
H	0.626993	-5.206535	-0.409332
H	0.256028	-4.359920	1.092300
H	1.641925	-3.873507	0.134069
H	1.275846	0.520312	-2.328243
H	-2.618917	-3.057862	0.920820
H	-3.464208	-4.403622	0.179642
H	-1.986587	-4.690423	1.080344
H	4.122319	0.932091	1.676201
H	3.710260	0.169970	-2.519444

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	1.717630
Cl2	C27	1.725315
O3	C7	1.423559
O3	C15	1.352541
O4	C18	1.374850
O4	C13	1.346149
O5	C15	1.190527
O6	C18	1.188565
C7	C8	1.529847
C7	C13	1.498171
C7	C9	1.530756
C8	H28	1.092805
C8	C10	1.524888
C8	H29	1.094317
C9	H31	1.092444
C9	H30	1.094642
C9	C11	1.525121
C10	C12	1.524688
C10	H33	1.092770
C10	H32	1.091948
C11	C12	1.524517
C11	H34	1.092784
C11	H35	1.091915
C12	H36	1.091734
C12	H37	1.095744
C13	C14	1.329206
C14	C15	1.478213
C14	C17	1.461102
C16	C20	1.535600
C16	C18	1.515138
C16	C21	1.526529
C16	C19	1.542288
C17	C23	1.390526
C17	C22	1.392438
C19	H39	1.093728
C19	H38	1.092427
C19	C24	1.522495
C20	H41	1.090768
C20	H40	1.089524
C20	H42	1.091334
C21	H43	1.090855
C21	H44	1.088435
C21	H45	1.089564
C22	C25	1.384777
C23	C26	1.384316
C23	H46	1.082369
C24	H48	1.089735
C24	H47	1.091624
C24	H49	1.089356
C25	H50	1.080442
C25	C27	1.384939
C26	C27	1.384924
C26	H51	1.080690

Total SCF energy

	Value	Units
Total Energy	-2036.16047763	Eh
Nuclear Repulsion	3004.22410233	Eh
Electronic Energy	-5040.38457996	Eh
One Electron Energy	-8766.40673113	Eh
Two Electron Energy	3726.02215117	Eh
Potential Energy	-4066.19587695	Eh
Kinetic Energy	2030.03539932	Eh
Virial Ratio	2.00301723
Dispersion correction	-0.032294840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.42114	48.11909	-1.30205
y	-32.22041	29.95746	-2.26295
z	-13.39417	12.13091	-1.26325
μ [Debye]			7.37214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.16047763	Eh
Final Single Point Energy	-2036.19277247
Nuclear Repulsion	3004.22410233	Eh
Dispersion correction	-0.032294840	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License