Spirodiclofen_CONF189_gas

Title:	Spirodiclofen_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347109
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_CONF189_gas
Cl	1.060278	0.925883	2.663050
Cl	5.659384	-0.146437	0.134617
O	-2.111301	2.345016	-0.036138
O	-1.102274	-1.076686	-0.081080
O	-0.220163	3.539316	0.025543
O	-0.522401	-1.201980	-2.236723
C	-2.500067	0.973448	-0.090407
C	-3.318717	0.734392	-1.360200
C	-3.313182	0.634407	1.160821
C	-4.643915	1.489337	-1.322165
C	-4.638121	1.389237	1.191475
C	-5.448529	1.139809	-0.075314
C	-1.178519	0.270902	-0.111134
C	-0.170703	1.131501	-0.070605
C	-0.766497	2.482024	-0.020967
C	-0.278576	-3.175660	-0.838793
C	1.264811	0.840742	-0.025759
C	-0.634098	-1.741797	-1.179640
C	-1.483730	-3.848642	-0.144435
C	0.090700	-3.900464	-2.131041
C	0.941929	-3.118844	0.095380
C	1.930668	0.716218	1.190179
C	1.997444	0.655052	-1.192975
C	-1.289012	-5.321922	0.187351
C	3.280693	0.412832	1.252197
C	3.347457	0.351439	-1.158326
C	3.977863	0.232407	0.069560
H	-2.728515	1.016063	-2.234476
H	-3.514378	-0.338984	-1.446004
H	-3.504464	-0.443056	1.162579
H	-2.716534	0.851600	2.050200
H	-5.215334	1.253515	-2.222234
H	-4.453407	2.564982	-1.350664
H	-4.447309	2.459147	1.305078
H	-5.204808	1.081282	2.072550
H	-6.374007	1.718515	-0.049843
H	-5.745415	0.085847	-0.116669
H	-1.715605	-3.312847	0.777724
H	-2.363647	-3.748113	-0.788018
H	0.432035	-4.911317	-1.912185
H	0.895898	-3.392037	-2.659171
H	-0.758371	-3.973212	-2.811313
H	1.314112	-4.125060	0.286118
H	0.705381	-2.660878	1.055439
H	1.760116	-2.553363	-0.354546
H	1.494399	0.745258	-2.145722
H	-1.165647	-5.937387	-0.702884
H	-0.426736	-5.488779	0.833022
H	-2.162703	-5.699126	0.718427
H	3.778718	0.320728	2.206557
H	3.902692	0.212022	-2.074878

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	1.723626
Cl2	C27	1.724897
O3	C15	1.351850
O3	C7	1.426633
O4	C13	1.350078
O4	C18	1.366893
O5	C15	1.191012
O6	C18	1.192184
C7	C8	1.529611
C7	C13	1.496827
C7	C9	1.530254
C8	H28	1.091804
C8	C10	1.525627
C8	H29	1.094432
C9	H30	1.094312
C9	H31	1.092775
C9	C11	1.525179
C10	H33	1.092757
C10	H32	1.091905
C10	C12	1.524536
C11	H34	1.092713
C11	H35	1.091908
C11	C12	1.524379
C12	H36	1.091815
C12	H37	1.095759
C13	C14	1.325883
C14	C15	1.476938
C14	C17	1.465351
C16	C21	1.538031
C16	C20	1.526961
C16	C18	1.516092
C16	C19	1.545132
C17	C23	1.390548
C17	C22	1.391897
C19	H39	1.094787
C19	H38	1.091430
C19	C24	1.522679
C20	H41	1.088928
C20	H40	1.089142
C20	H42	1.090405
C21	H45	1.091619
C21	H43	1.089666
C21	H44	1.089679
C22	C25	1.385084
C23	C26	1.384166
C23	H46	1.081165
C24	H49	1.089798
C24	H47	1.089282
C24	H48	1.090070
C25	H50	1.080424
C25	C27	1.384641
C26	H51	1.080644
C26	C27	1.385382

Total SCF energy

	Value	Units
Total Energy	-2036.15950988	Eh
Nuclear Repulsion	2991.36444351	Eh
Electronic Energy	-5027.52395339	Eh
One Electron Energy	-8740.37024637	Eh
Two Electron Energy	3712.84629298	Eh
Potential Energy	-4066.18846068	Eh
Kinetic Energy	2030.02895080	Eh
Virial Ratio	2.00301994
Dispersion correction	-0.032416281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.07241	43.12807	-0.94434
y	-31.15881	28.88068	-2.27814
z	-11.59934	11.59711	-0.00223
μ [Debye]			6.26835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.15950988	Eh
Final Single Point Energy	-2036.19192616
Nuclear Repulsion	2991.36444351	Eh
Dispersion correction	-0.032416281	Eh

Report data

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