Spirodiclofen_CONF9_gas

Title:	Spirodiclofen_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347087
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_CONF9_gas
Cl	0.800145	-0.206885	-2.434387
Cl	5.728578	0.383024	-0.449446
O	-2.079193	2.465353	0.331534
O	-1.186336	-0.960940	0.012846
O	-0.171986	3.629390	0.348701
O	0.032228	-1.220655	1.875782
C	-2.485214	1.102386	0.242202
C	-3.367565	0.924426	-0.995316
C	-3.240234	0.721373	1.516755
C	-4.679804	1.690541	-0.864909
C	-4.553609	1.488248	1.640862
C	-5.427073	1.300139	0.405432
C	-1.177746	0.380893	0.114541
C	-0.157247	1.233449	0.094322
C	-0.737193	2.582563	0.266013
C	-0.645933	-3.196532	0.634271
C	1.277006	1.005788	-0.053775
C	-0.529284	-1.718031	0.952069
C	0.213028	-3.506659	-0.611063
C	-0.170985	-3.998817	1.844267
C	-2.106211	-3.557023	0.331239
C	1.821227	0.357363	-1.159488
C	2.159029	1.477875	0.916028
C	1.710086	-3.284491	-0.449364
C	3.186827	0.158656	-1.289367
C	3.523522	1.291642	0.810104
C	4.028485	0.627123	-0.296594
H	-2.814306	1.243143	-1.881990
H	-3.575197	-0.142684	-1.118481
H	-3.448603	-0.352691	1.483827
H	-2.600974	0.894080	2.385769
H	-5.296898	1.495571	-1.744358
H	-4.478131	2.764531	-0.860995
H	-4.344059	2.550596	1.788166
H	-5.081973	1.150734	2.534819
H	-6.341919	1.888565	0.499423
H	-5.740366	0.252456	0.336472
H	0.029476	-4.553504	-0.871188
H	-0.154539	-2.919290	-1.455140
H	-0.826796	-3.848911	2.702222
H	0.837043	-3.733668	2.155551
H	-0.181325	-5.062218	1.601328
H	-2.189030	-4.636670	0.201315
H	-2.470025	-3.086732	-0.581137
H	-2.771893	-3.276800	1.149672
H	1.760695	1.994566	1.777757
H	1.952128	-2.273830	-0.119908
H	2.151524	-3.976314	0.267188
H	2.215344	-3.439739	-1.402319
H	3.584486	-0.348229	-2.156691
H	4.188687	1.660545	1.577624

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	1.728106
Cl2	C27	1.724316
O3	C15	1.348701
O3	C7	1.424960
O4	C13	1.345709
O4	C18	1.373697
O5	C15	1.192536
O6	C18	1.189926
C7	C8	1.530250
C7	C13	1.498774
C7	C9	1.529612
C8	H28	1.092642
C8	C10	1.525093
C8	H29	1.094077
C9	H30	1.094585
C9	H31	1.092550
C9	C11	1.525927
C10	H33	1.092768
C10	H32	1.091901
C10	C12	1.524661
C11	H35	1.091899
C11	H34	1.092791
C11	C12	1.524668
C12	H36	1.091798
C12	H37	1.095695
C13	C14	1.329917
C14	C17	1.459741
C14	C15	1.478487
C16	C20	1.527523
C16	C18	1.516762
C16	C19	1.544296
C16	C21	1.534338
C17	C22	1.392563
C17	C23	1.393323
C19	C24	1.522067
C19	H39	1.092050
C19	H38	1.094185
C20	H41	1.087806
C20	H42	1.090847
C20	H40	1.090251
C21	H44	1.089020
C21	H43	1.090586
C21	H45	1.091554
C22	C25	1.386080
C23	C26	1.381211
C23	H46	1.080841
C24	H48	1.089465
C24	H47	1.090212
C24	H49	1.089730
C25	H50	1.080424
C25	C27	1.383274
C26	H51	1.080565
C26	C27	1.386129

Total SCF energy

	Value	Units
Total Energy	-2036.16197446	Eh
Nuclear Repulsion	3028.54300548	Eh
Electronic Energy	-5064.70497994	Eh
One Electron Energy	-8814.89577758	Eh
Two Electron Energy	3750.19079764	Eh
Potential Energy	-4066.18864856	Eh
Kinetic Energy	2030.02667409	Eh
Virial Ratio	2.00302228
Dispersion correction	-0.033667921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.43497	41.22736	-1.20761
y	-24.72120	22.74657	-1.97463
z	11.86868	-11.91888	-0.05020
μ [Debye]			5.88468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.16197446	Eh
Final Single Point Energy	-2036.19564239
Nuclear Repulsion	3028.54300548	Eh
Dispersion correction	-0.033667921	Eh

Report data

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