Spirodiclofen_CONF147_water

Title:	Spirodiclofen_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347024
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_CONF147_water
Cl	1.345350	1.954411	2.490159
Cl	5.875973	0.350621	0.121257
O	-2.042413	2.207640	-0.066093
O	-0.854681	-1.155780	0.153895
O	-0.225491	3.494181	-0.133359
O	-0.680366	-1.483167	-2.045221
C	-2.372266	0.808321	-0.011000
C	-3.205774	0.453578	-1.242160
C	-3.136352	0.529526	1.283504
C	-4.569113	1.136759	-1.217705
C	-4.502660	1.206868	1.294083
C	-5.324360	0.827752	0.068313
C	-1.012349	0.178255	-0.002388
C	-0.046784	1.091974	-0.034088
C	-0.717537	2.396667	-0.081017
C	-0.364460	-3.385328	-0.591628
C	1.406401	0.914253	-0.000866
C	-0.652997	-1.940332	-0.935809
C	-1.269786	-4.274585	-1.463642
C	1.103242	-3.621396	-0.982946
C	-0.546608	-3.704939	0.889982
C	2.150953	1.289156	1.115245
C	2.085862	0.360891	-1.081702
C	-2.763571	-4.102323	-1.229702
C	3.524552	1.123680	1.166436
C	3.458032	0.179232	-1.056571
C	4.163031	0.565565	0.070967
H	-2.652851	0.714387	-2.146617
H	-3.349739	-0.630313	-1.251506
H	-3.265098	-0.552694	1.368495
H	-2.532873	0.848203	2.136815
H	-5.141312	0.801377	-2.084452
H	-4.449740	2.217986	-1.328995
H	-4.380980	2.292724	1.337521
H	-5.027480	0.920921	2.207276
H	-6.279321	1.356869	0.078885
H	-5.557562	-0.241290	0.103638
H	-1.040392	-4.096881	-2.516605
H	-0.986002	-5.310867	-1.263547
H	1.271413	-3.450481	-2.046387
H	1.372027	-4.655105	-0.762582
H	1.778098	-2.973751	-0.420428
H	-0.359410	-4.768572	1.043456
H	-1.552549	-3.494978	1.252297
H	0.159795	-3.159039	1.515820
H	1.531144	0.073900	-1.964015
H	-3.098384	-3.079491	-1.418227
H	-3.326595	-4.749994	-1.902103
H	-3.054171	-4.362392	-0.211982
H	4.082819	1.418625	2.043962
H	3.964709	-0.252776	-1.907959

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	1.726832
Cl2	C27	1.727107
O3	C7	1.438726
O3	C15	1.338376
O4	C18	1.357812
O4	C13	1.352380
O5	C15	1.203904
O6	C18	1.200227
C7	C9	1.528821
C7	C13	1.498810
C7	C8	1.528507
C8	H29	1.093450
C8	H28	1.091690
C8	C10	1.525132
C9	C11	1.525025
C9	H31	1.092649
C9	H30	1.093160
C10	C12	1.523065
C10	H33	1.093475
C10	H32	1.091395
C11	C12	1.523625
C11	H34	1.093515
C11	H35	1.091386
C12	H36	1.091800
C12	H37	1.094752
C13	C14	1.329738
C14	C17	1.464389
C14	C15	1.467766
C16	C21	1.526597
C16	C18	1.513185
C16	C20	1.537208
C16	C19	1.539741
C17	C23	1.391432
C17	C22	1.393059
C19	H39	1.092910
C19	C24	1.521774
C19	H38	1.092214
C20	H40	1.090138
C20	H41	1.090578
C20	H42	1.091467
C21	H43	1.090831
C21	H45	1.090268
C21	H44	1.089621
C22	C25	1.384477
C23	H46	1.080996
C23	C26	1.384371
C24	H49	1.089880
C24	H47	1.092624
C24	H48	1.090228
C25	C27	1.385352
C25	H50	1.081067
C26	C27	1.384781
C26	H51	1.080839

Solvation input


CPCM Dielectric	-0.03668214Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2036.17405987	Eh
Nuclear Repulsion	2978.30467826	Eh
Electronic Energy	-5014.47873813	Eh
One Electron Energy	-8714.12742324	Eh
Two Electron Energy	3699.64868511	Eh
Potential Energy	-4066.14204239	Eh
Kinetic Energy	2029.96798252	Eh
Virial Ratio	2.00305723
Dispersion correction	-0.031913367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.13514	47.88912	-1.24602
y	-35.99188	32.21867	-3.77322
z	-11.28491	11.59701	0.31210
μ [Debye]			10.13127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17405987	Eh
Final Single Point Energy	-2036.20597324
CPCM Dielectric	-0.03668214	Eh
Nuclear Repulsion	2978.30467826	Eh
Dispersion correction	-0.031913367	Eh

Report data

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