Spirodiclofen_CONF52_gas

Title:	Spirodiclofen_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347098
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_CONF52_gas
Cl	1.323647	-0.391422	2.014275
Cl	5.790515	0.697228	-0.711604
O	-2.063748	2.530288	0.096415
O	-1.194238	-0.893942	0.127406
O	-0.199956	3.709340	-0.237659
O	0.348027	-1.258112	-1.455462
C	-2.442038	1.163940	0.208066
C	-3.421064	0.824742	-0.918645
C	-3.080537	0.931972	1.579765
C	-4.737511	1.580487	-0.767493
C	-4.398161	1.687025	1.722576
C	-5.365811	1.332353	0.599181
C	-1.133662	0.443255	0.057704
C	-0.123261	1.304107	-0.094358
C	-0.735252	2.652772	-0.095852
C	-0.693350	-3.169423	-0.366960
C	1.321864	1.135293	-0.224865
C	-0.406443	-1.703279	-0.651318
C	0.215065	-4.005970	-1.285549
C	-0.407372	-3.467271	1.110240
C	-2.175012	-3.436741	-0.670791
C	2.080807	0.384103	0.667728
C	2.001827	1.774256	-1.260203
C	0.075548	-5.515402	-1.138207
C	3.451472	0.241165	0.530144
C	3.367290	1.645540	-1.423311
C	4.084896	0.872829	-0.524655
H	-2.955729	1.042123	-1.883222
H	-3.615334	-0.251748	-0.895500
H	-3.258010	-0.140714	1.700735
H	-2.374727	1.225335	2.360570
H	-5.420363	1.271940	-1.561747
H	-4.564709	2.650459	-0.907022
H	-4.206765	2.762890	1.720495
H	-4.840043	1.454280	2.693546
H	-6.286752	1.910080	0.699766
H	-5.652315	0.278112	0.683134
H	0.016732	-3.733090	-2.324461
H	1.255140	-3.728409	-1.100287
H	-0.655105	-4.504609	1.333412
H	-1.000981	-2.842979	1.776200
H	0.644204	-3.314770	1.353729
H	-2.408001	-4.486608	-0.497209
H	-2.420554	-3.213061	-1.710450
H	-2.834992	-2.852631	-0.030754
H	1.443750	2.375703	-1.963080
H	0.333312	-5.864435	-0.138450
H	-0.929986	-5.869184	-1.366311
H	0.750951	-6.014997	-1.832195
H	4.013712	-0.348866	1.239361
H	3.869897	2.141586	-2.241124

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	1.728560
Cl2	C27	1.724796
O3	C15	1.347913
O3	C7	1.422138
O4	C13	1.340382
O4	C18	1.371881
O5	C15	1.192890
O6	C18	1.189137
C7	C9	1.530702
C7	C13	1.501281
C7	C8	1.530694
C8	H29	1.094124
C8	H28	1.092795
C8	C10	1.525461
C9	C11	1.525330
C9	H31	1.092651
C9	H30	1.093977
C10	C12	1.524509
C10	H33	1.092780
C10	H32	1.091938
C11	C12	1.524518
C11	H34	1.092759
C11	H35	1.091885
C12	H36	1.091796
C12	H37	1.095699
C13	C14	1.336076
C14	C15	1.481024
C14	C17	1.460793
C16	C18	1.520774
C16	C20	1.533824
C16	C19	1.539102
C16	C21	1.535934
C17	C22	1.391763
C17	C23	1.393753
C19	H38	1.092308
C19	C24	1.523010
C19	H39	1.092299
C20	H42	1.090117
C20	H40	1.089609
C20	H41	1.088859
C21	H45	1.089222
C21	H43	1.089328
C21	H44	1.091428
C22	C25	1.384949
C23	H46	1.080382
C23	C26	1.381181
C24	H49	1.089671
C24	H47	1.089853
C24	H48	1.090088
C25	H50	1.080388
C25	C27	1.383050
C26	H51	1.080506
C26	C27	1.385505

Total SCF energy

	Value	Units
Total Energy	-2036.16070344	Eh
Nuclear Repulsion	2994.86824348	Eh
Electronic Energy	-5031.02894692	Eh
One Electron Energy	-8747.68032043	Eh
Two Electron Energy	3716.65137351	Eh
Potential Energy	-4066.18575567	Eh
Kinetic Energy	2030.02505223	Eh
Virial Ratio	2.00302245
Dispersion correction	-0.031635930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.66568	47.18942	-1.47625
y	-28.83656	26.81998	-2.01658
z	-3.72640	3.82524	0.09885
μ [Debye]			6.35738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.16070344	Eh
Final Single Point Energy	-2036.19233938
Nuclear Repulsion	2994.86824348	Eh
Dispersion correction	-0.031635930	Eh

Report data

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