Spirodiclofen_CONF160_gas

Title:	Spirodiclofen_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347111
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_CONF160_gas
Cl	1.312663	1.841849	2.535079
Cl	5.859132	0.333242	0.141199
O	-2.068892	2.187221	-0.058964
O	-0.879331	-1.178039	0.105795
O	-0.245698	3.481803	-0.079757
O	-0.551995	-1.463875	-2.085220
C	-2.383160	0.796532	-0.040984
C	-3.189739	0.457749	-1.296419
C	-3.177746	0.480450	1.228253
C	-4.551637	1.144398	-1.289646
C	-4.543081	1.160577	1.223779
C	-5.336870	0.805564	-0.028133
C	-1.023977	0.162711	-0.023875
C	-0.063355	1.078128	-0.029926
C	-0.735075	2.396806	-0.057743
C	-0.317198	-3.386974	-0.648450
C	1.388918	0.898302	0.008613
C	-0.581186	-1.929981	-0.985739
C	-1.456246	-4.222096	-1.271005
C	1.001410	-3.770896	-1.333617
C	-0.196296	-3.651701	0.851401
C	2.123702	1.230826	1.144095
C	2.077586	0.391667	-1.088943
C	-2.856291	-3.922928	-0.754808
C	3.497267	1.062329	1.194569
C	3.449705	0.210354	-1.061049
C	4.149050	0.549604	0.085347
H	-2.614335	0.726594	-2.183953
H	-3.335096	-0.625996	-1.334153
H	-3.308392	-0.604310	1.289741
H	-2.595602	0.779632	2.103396
H	-5.107973	0.839605	-2.178381
H	-4.418400	2.226409	-1.365012
H	-4.412471	2.243786	1.284735
H	-5.092130	0.864964	2.120086
H	-6.294836	1.329339	-0.027632
H	-5.570047	-0.265193	-0.020848
H	-1.433735	-4.090573	-2.355181
H	-1.219594	-5.273830	-1.086458
H	1.839660	-3.191581	-0.943271
H	0.955792	-3.618620	-2.410689
H	1.214768	-4.824522	-1.149594
H	-0.002123	-4.713735	1.009023
H	-1.094659	-3.396590	1.410419
H	0.633997	-3.100085	1.292418
H	1.525044	0.142664	-1.984302
H	-3.168507	-2.900904	-0.976863
H	-3.581426	-4.582224	-1.230834
H	-2.943550	-4.071603	0.320997
H	4.048604	1.326015	2.085586
H	3.968799	-0.181573	-1.924077

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	1.722199
Cl2	C27	1.724619
O3	C7	1.425869
O3	C15	1.350183
O4	C13	1.354750
O4	C18	1.358585
O5	C15	1.190459
O6	C18	1.194557
C7	C13	1.499800
C7	C9	1.530437
C7	C8	1.530183
C8	H29	1.094100
C8	H28	1.091368
C8	C10	1.525221
C9	C11	1.525363
C9	H31	1.092830
C9	H30	1.094328
C10	C12	1.524078
C10	H33	1.092785
C10	H32	1.091906
C11	C12	1.524277
C11	H34	1.092756
C11	H35	1.091883
C12	H36	1.091806
C12	H37	1.095876
C13	C14	1.326959
C14	C17	1.463871
C14	C15	1.480167
C16	C21	1.527825
C16	C20	1.534789
C16	C18	1.518645
C16	C19	1.543513
C17	C23	1.391248
C17	C22	1.392767
C19	H38	1.092356
C19	H39	1.093712
C19	C24	1.521870
C20	H40	1.091164
C20	H42	1.090648
C20	H41	1.088739
C21	H45	1.090029
C21	H43	1.091084
C21	H44	1.088411
C22	C25	1.384781
C23	H46	1.081190
C23	C26	1.384328
C24	H47	1.091476
C24	H49	1.089530
C24	H48	1.089538
C25	C27	1.384948
C25	H50	1.080469
C26	C27	1.385062
C26	H51	1.080686

Total SCF energy

	Value	Units
Total Energy	-2036.15998164	Eh
Nuclear Repulsion	2982.66851691	Eh
Electronic Energy	-5018.82849855	Eh
One Electron Energy	-8722.96183586	Eh
Two Electron Energy	3704.13333731	Eh
Potential Energy	-4066.18226394	Eh
Kinetic Energy	2030.02228230	Eh
Virial Ratio	2.00302346
Dispersion correction	-0.032095421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.04995	48.09666	-0.95329
y	-35.36167	32.94538	-2.41629
z	-11.49057	11.58191	0.09134
μ [Debye]			6.60651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.15998164	Eh
Final Single Point Energy	-2036.19207706
Nuclear Repulsion	2982.66851691	Eh
Dispersion correction	-0.032095421	Eh

Report data

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