Spirodiclofen_CONF1_gas

Title:	Spirodiclofen_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347121
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_CONF1_gas
Cl	1.201876	-0.370942	2.158339
Cl	5.841473	0.767629	-0.235923
O	-2.107510	2.411109	-0.122464
O	-1.114460	-0.967765	0.151423
O	-0.267222	3.652028	-0.342719
O	0.567627	-1.356958	-1.275054
C	-2.443012	1.036871	0.028476
C	-3.322614	0.602911	-1.145837
C	-3.169794	0.843155	1.361663
C	-4.678587	1.301823	-1.125689
C	-4.524654	1.543605	1.371827
C	-5.392409	1.088588	0.203942
C	-1.101599	0.364781	0.012782
C	-0.113692	1.258644	-0.092527
C	-0.772454	2.580200	-0.203814
C	-0.342625	-3.230808	-0.059347
C	1.341223	1.131354	-0.097512
C	-0.200724	-1.776333	-0.468693
C	-0.868812	-3.998081	-1.292351
C	1.059791	-3.752810	0.276839
C	-1.255837	-3.438445	1.147746
C	2.043907	0.406771	0.861504
C	2.088545	1.773753	-1.083592
C	-2.199436	-3.520171	-1.855908
C	3.423108	0.287152	0.832084
C	3.464661	1.668611	-1.139107
C	4.124209	0.918308	-0.179231
H	-2.798044	0.796975	-2.084751
H	-3.470192	-0.479522	-1.083195
H	-3.311366	-0.229165	1.525064
H	-2.535652	1.205512	2.174346
H	-5.287369	0.924153	-1.949721
H	-4.543174	2.371159	-1.305934
H	-4.379552	2.625782	1.325994
H	-5.025344	1.339868	2.320558
H	-6.343649	1.624512	0.210212
H	-5.635297	0.026683	0.321667
H	-0.110344	-3.955860	-2.077258
H	-0.951431	-5.049511	-1.002719
H	1.006411	-4.818005	0.505612
H	1.475928	-3.245557	1.147602
H	1.749894	-3.619820	-0.554692
H	-1.279860	-4.500863	1.394835
H	-2.282582	-3.121068	0.972884
H	-0.888508	-2.907289	2.025757
H	1.576939	2.357588	-1.834899
H	-2.511110	-4.162062	-2.679512
H	-2.997500	-3.540610	-1.113477
H	-2.136178	-2.506014	-2.254211
H	3.939203	-0.285180	1.589222
H	4.020025	2.165157	-1.921757

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	1.730790
Cl2	C27	1.724794
O3	C7	1.422629
O3	C15	1.348178
O4	C13	1.339801
O4	C18	1.368663
O5	C15	1.193050
O6	C18	1.190150
C7	C13	1.500447
C7	C9	1.530727
C7	C8	1.530043
C8	H28	1.092883
C8	H29	1.094242
C8	C10	1.525630
C9	H31	1.092654
C9	C11	1.525247
C9	H30	1.093898
C10	H33	1.092842
C10	C12	1.524116
C10	H32	1.091915
C11	H34	1.092823
C11	H35	1.091920
C11	C12	1.524465
C12	H36	1.091839
C12	H37	1.095671
C13	C14	1.336429
C14	C15	1.480832
C14	C17	1.460481
C16	C20	1.533714
C16	C19	1.544629
C16	C18	1.517629
C16	C21	1.527790
C17	C22	1.392299
C17	C23	1.394102
C19	H38	1.092307
C19	H39	1.093717
C19	C24	1.522023
C20	H41	1.090277
C20	H40	1.090792
C20	H42	1.088748
C21	H44	1.088811
C21	H43	1.091037
C21	H45	1.089936
C22	C25	1.384691
C23	C26	1.381243
C23	H46	1.080308
C24	H47	1.089719
C24	H49	1.091403
C24	H48	1.090196
C25	H50	1.080359
C25	C27	1.382989
C26	H51	1.080522
C26	C27	1.385395

Total SCF energy

	Value	Units
Total Energy	-2036.16159839	Eh
Nuclear Repulsion	3023.57609120	Eh
Electronic Energy	-5059.73768959	Eh
One Electron Energy	-8805.01173179	Eh
Two Electron Energy	3745.27404220	Eh
Potential Energy	-4066.18958309	Eh
Kinetic Energy	2030.02798471	Eh
Virial Ratio	2.00302144
Dispersion correction	-0.032733708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.84897	48.47980	-1.36917
y	-26.35896	24.33874	-2.02021
z	-7.00068	7.09170	0.09101
μ [Debye]			6.20748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.16159839	Eh
Final Single Point Energy	-2036.19433209
Nuclear Repulsion	3023.5760912	Eh
Dispersion correction	-0.032733708	Eh

Report data

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