Spirodiclofen_CONF60_gas

Title:	Spirodiclofen_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347095
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_CONF60_gas
Cl	1.507480	1.332273	2.330033
Cl	5.634999	0.200726	-0.885618
O	-2.140670	2.284076	0.202326
O	-1.270727	-1.092250	-0.481235
O	-0.233217	3.449781	0.255809
O	0.185514	-1.624929	1.139535
C	-2.545775	0.930547	0.026738
C	-3.495720	0.839583	-1.167778
C	-3.228299	0.446791	1.309515
C	-4.801629	1.582738	-0.907168
C	-4.533631	1.193893	1.565531
C	-5.475290	1.094550	0.370770
C	-1.241867	0.226433	-0.208448
C	-0.219673	1.072080	-0.127392
C	-0.796677	2.407922	0.136592
C	-0.713393	-3.392879	-0.265573
C	1.213774	0.847129	-0.304142
C	-0.508434	-1.977874	0.241411
C	-0.145893	-3.506726	-1.696608
C	-0.010821	-4.360892	0.683558
C	-2.212844	-3.719796	-0.299033
C	2.102084	0.960489	0.761990
C	1.729879	0.531258	-1.554824
C	1.348196	-3.249790	-1.833749
C	3.461314	0.762024	0.592146
C	3.085795	0.328851	-1.750390
C	3.941317	0.447139	-0.668392
H	-2.998660	1.230748	-2.058930
H	-3.706517	-0.216944	-1.358837
H	-3.435553	-0.623429	1.209387
H	-2.539898	0.560549	2.150394
H	-5.467117	1.447771	-1.762324
H	-4.603496	2.655057	-0.834959
H	-4.318090	2.243120	1.781257
H	-5.009898	0.786039	2.459513
H	-6.383298	1.670767	0.559796
H	-5.792366	0.053689	0.241526
H	-0.372583	-4.517681	-2.047981
H	-0.698141	-2.833045	-2.356511
H	-0.100417	-5.377549	0.298102
H	-0.461894	-4.341473	1.675662
H	1.047059	-4.137637	0.804616
H	-2.345444	-4.765660	-0.578597
H	-2.756210	-3.114098	-1.022943
H	-2.678427	-3.583849	0.678740
H	1.053716	0.454784	-2.396447
H	1.645125	-3.309975	-2.880419
H	1.638295	-2.262669	-1.473389
H	1.941227	-3.983222	-1.289761
H	4.134872	0.850914	1.432142
H	3.471001	0.088676	-2.730939

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	1.717712
Cl2	C27	1.725244
O3	C15	1.351287
O3	C7	1.423721
O4	C13	1.346911
O4	C18	1.373913
O5	C15	1.190450
O6	C18	1.188596
C7	C8	1.528901
C7	C13	1.500422
C7	C9	1.531462
C8	H28	1.092809
C8	C10	1.524990
C8	H29	1.094161
C9	H31	1.092664
C9	H30	1.094692
C9	C11	1.525646
C10	H33	1.092858
C10	H32	1.091963
C10	C12	1.524884
C11	H35	1.091961
C11	H34	1.092645
C11	C12	1.524482
C12	H36	1.091895
C12	H37	1.095734
C13	C14	1.329124
C14	C17	1.461716
C14	C15	1.478883
C16	C21	1.535040
C16	C18	1.516997
C16	C19	1.543658
C16	C20	1.526927
C17	C23	1.389368
C17	C22	1.392330
C19	H39	1.092838
C19	C24	1.522211
C19	H38	1.094021
C20	H42	1.087937
C20	H41	1.090007
C20	H40	1.090961
C21	H44	1.089111
C21	H43	1.090674
C21	H45	1.091462
C22	C25	1.384103
C23	C26	1.384819
C23	H46	1.082300
C24	H48	1.090149
C24	H47	1.089636
C24	H49	1.088821
C25	H50	1.080359
C25	C27	1.385103
C26	H51	1.080530
C26	C27	1.384424

Total SCF energy

	Value	Units
Total Energy	-2036.15970360	Eh
Nuclear Repulsion	3009.32144913	Eh
Electronic Energy	-5045.48115273	Eh
One Electron Energy	-8776.67832778	Eh
Two Electron Energy	3731.19717506	Eh
Potential Energy	-4066.19593234	Eh
Kinetic Energy	2030.03622875	Eh
Virial Ratio	2.00301644
Dispersion correction	-0.032604111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.08219	44.63456	-1.44763
y	-30.77327	28.50948	-2.26379
z	-10.75326	9.77557	-0.97769
μ [Debye]			7.26805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.1597036	Eh
Final Single Point Energy	-2036.19230771
Nuclear Repulsion	3009.32144913	Eh
Dispersion correction	-0.032604111	Eh

Report data

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