Spirodiclofen_CONF191_gas

Title:	Spirodiclofen_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347107
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_CONF191_gas
Cl	1.220494	1.606050	2.609733
Cl	5.789803	0.247021	0.167826
O	-2.083235	2.308877	-0.003285
O	-0.981539	-1.088726	-0.055645
O	-0.226104	3.553110	0.065843
O	-0.611624	-1.234617	-2.256010
C	-2.434444	0.928051	-0.066894
C	-3.254980	0.683363	-1.334266
C	-3.235122	0.561461	1.185145
C	-4.591073	1.417856	-1.283705
C	-4.573410	1.292286	1.229258
C	-5.385291	1.045092	-0.037004
C	-1.092859	0.258876	-0.092697
C	-0.109207	1.147622	-0.039584
C	-0.744436	2.482330	0.016187
C	-0.357064	-3.227163	-0.886584
C	1.337069	0.925601	0.003268
C	-0.655030	-1.770683	-1.190869
C	-1.587306	-3.849897	-0.187326
C	-0.050766	-3.939484	-2.202050
C	0.879448	-3.265554	0.025699
C	2.052687	1.121760	1.181451
C	2.038698	0.517434	-1.126260
C	-1.460927	-5.334519	0.126245
C	3.420532	0.916319	1.243428
C	3.405795	0.301917	-1.088782
C	4.086162	0.506043	0.100195
H	-2.674109	0.980351	-2.209320
H	-3.435936	-0.391801	-1.427269
H	-3.406104	-0.519414	1.179151
H	-2.639618	0.783215	2.074316
H	-5.162322	1.180966	-2.183593
H	-4.417103	2.496428	-1.304065
H	-4.400439	2.363791	1.355541
H	-5.131016	0.963862	2.108756
H	-6.317805	1.611930	-0.001535
H	-5.669000	-0.012062	-0.088102
H	-1.783568	-3.313786	0.743257
H	-2.467044	-3.699254	-0.821410
H	-0.912366	-3.950012	-2.869895
H	0.238788	-4.972127	-2.012002
H	0.773056	-3.463133	-2.731844
H	0.683213	-2.832705	1.005817
H	1.717697	-2.725753	-0.418124
H	1.203347	-4.295544	0.172573
H	1.500956	0.374088	-2.053260
H	-1.363170	-5.943504	-0.771578
H	-0.608848	-5.547931	0.771621
H	-2.352357	-5.678292	0.650499
H	3.956895	1.073845	2.168049
H	3.936493	-0.011164	-1.976598

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	1.722519
Cl2	C27	1.724546
O3	C7	1.426210
O3	C15	1.350129
O4	C13	1.352700
O4	C18	1.363967
O5	C15	1.190674
O6	C18	1.193221
C7	C8	1.529504
C7	C13	1.499437
C7	C9	1.530711
C8	H28	1.091482
C8	C10	1.525510
C8	H29	1.094245
C9	H30	1.094332
C9	C11	1.525472
C9	H31	1.092897
C10	H33	1.092702
C10	H32	1.091898
C10	C12	1.524467
C11	H34	1.092698
C11	H35	1.091927
C11	C12	1.524361
C12	H36	1.091854
C12	H37	1.095754
C13	C14	1.326749
C14	C15	1.479213
C14	C17	1.463846
C16	C21	1.537106
C16	C18	1.517467
C16	C20	1.526981
C16	C19	1.546045
C17	C23	1.390941
C17	C22	1.392373
C19	H39	1.094849
C19	H38	1.091750
C19	C24	1.522630
C20	H40	1.090175
C20	H41	1.089179
C20	H42	1.089162
C21	H44	1.091341
C21	H45	1.089661
C21	H43	1.089265
C22	C25	1.384575
C23	H46	1.081223
C23	C26	1.384488
C24	H49	1.089803
C24	H47	1.089268
C24	H48	1.089997
C25	H50	1.080474
C25	C27	1.385053
C26	C27	1.385003
C26	H51	1.080684

Total SCF energy

	Value	Units
Total Energy	-2036.15984229	Eh
Nuclear Repulsion	2972.61438723	Eh
Electronic Energy	-5008.77422952	Eh
One Electron Energy	-8702.89359394	Eh
Two Electron Energy	3694.11936442	Eh
Potential Energy	-4066.18121060	Eh
Kinetic Energy	2030.02136831	Eh
Virial Ratio	2.00302385
Dispersion correction	-0.031642981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.76354	44.82165	-0.94189
y	-35.72017	33.33746	-2.38272
z	-11.89676	11.92982	0.03307
μ [Debye]			6.51296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.15984229	Eh
Final Single Point Energy	-2036.19148527
Nuclear Repulsion	2972.61438723	Eh
Dispersion correction	-0.031642981	Eh

Report data

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