Spirodiclofen_CONF22_water

Title:	Spirodiclofen_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347020
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_CONF22_water
Cl	1.035019	-0.209712	2.152310
Cl	5.667501	0.115451	-0.499643
O	-1.923322	2.891228	0.005388
O	-1.374777	-0.611733	0.086128
O	0.062040	3.865240	-0.224109
O	-0.010602	-1.059731	-1.626282
C	-2.475304	1.569113	0.120189
C	-3.475979	1.374419	-1.021902
C	-3.153376	1.464655	1.490842
C	-4.355970	0.140027	-0.852498
C	-4.031191	0.226906	1.641271
C	-5.042028	0.123696	0.507050
C	-1.241020	0.717491	-0.000149
C	-0.138905	1.466413	-0.121479
C	-0.593621	2.857791	-0.128563
C	-0.930711	-2.920280	-0.379554
C	1.279047	1.120240	-0.196232
C	-0.676282	-1.467142	-0.719530
C	0.303103	-3.749477	-0.772742
C	-1.286483	-3.135738	1.091049
C	-2.116395	-3.364580	-1.253810
C	1.917546	0.359730	0.780138
C	2.049849	1.580248	-1.262599
C	1.581957	-3.443521	-0.007196
C	3.263926	0.041662	0.698277
C	3.395466	1.281356	-1.369089
C	3.989177	0.508408	-0.383624
H	-4.118046	2.259857	-1.031100
H	-2.947346	1.352113	-1.977606
H	-2.397294	1.509089	2.278276
H	-3.782569	2.352832	1.599021
H	-3.773297	-0.773277	-0.985454
H	-5.100665	0.140184	-1.650639
H	-4.546658	0.289931	2.601488
H	-3.424003	-0.680159	1.684122
H	-5.741506	0.963782	0.568437
H	-5.635432	-0.786325	0.615631
H	0.034380	-4.797267	-0.616325
H	0.483127	-3.644613	-1.844900
H	-1.382090	-4.206970	1.273091
H	-2.238525	-2.676950	1.357235
H	-0.526848	-2.753842	1.772025
H	-1.905472	-3.238159	-2.316180
H	-3.027993	-2.815994	-1.015606
H	-2.310931	-4.422478	-1.072906
H	1.580758	2.168632	-2.039853
H	2.384437	-4.097395	-0.349957
H	1.922895	-2.418145	-0.155770
H	1.470571	-3.606210	1.064868
H	3.733778	-0.555346	1.467347
H	3.967817	1.643984	-2.211407

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	1.727997
Cl2	C27	1.727613
O3	C7	1.437307
O3	C15	1.336849
O4	C13	1.338720
O4	C18	1.367006
O5	C15	1.205808
O6	C18	1.196375
C7	C13	1.504393
C7	C8	1.530891
C7	C9	1.532770
C8	C10	1.525387
C8	H29	1.092392
C8	H28	1.093771
C9	H31	1.093821
C9	H30	1.092560
C9	C11	1.524864
C10	H33	1.091604
C10	C12	1.522929
C10	H32	1.091471
C11	H34	1.091648
C11	C12	1.522794
C11	H35	1.092374
C12	H37	1.091813
C12	H36	1.094889
C13	C14	1.338007
C14	C17	1.461510
C14	C15	1.463813
C16	C18	1.513911
C16	C19	1.537681
C16	C21	1.538692
C16	C20	1.528290
C17	C22	1.392607
C17	C23	1.393873
C19	H38	1.092951
C19	H39	1.092212
C19	C24	1.521558
C20	H41	1.089828
C20	H40	1.090788
C20	H42	1.089320
C21	H43	1.090459
C21	H44	1.090275
C21	H45	1.090742
C22	C25	1.385860
C23	H46	1.081834
C23	C26	1.382520
C24	H47	1.090418
C24	H48	1.090738
C24	H49	1.090044
C25	C27	1.383601
C25	H50	1.081040
C26	H51	1.081011
C26	C27	1.386031

Solvation input


CPCM Dielectric	-0.03645663Eh
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	-2036.17134646	Eh
Nuclear Repulsion	3069.31744785	Eh
Electronic Energy	-5105.48879430	Eh
One Electron Energy	-8896.35848000	Eh
Two Electron Energy	3790.86968570	Eh
Potential Energy	-4066.15129184	Eh
Kinetic Energy	2029.97994538	Eh
Virial Ratio	2.00304998
Dispersion correction	-0.035234357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.36488	41.99823	-2.36666
y	-27.29313	24.17753	-3.11560
z	-3.35089	3.67288	0.32199
μ [Debye]			9.97853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17134646	Eh
Final Single Point Energy	-2036.20658081
CPCM Dielectric	-0.03645663	Eh
Nuclear Repulsion	3069.31744785	Eh
Dispersion correction	-0.035234357	Eh

Report data

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