Cycloprothrin_CONF23_octanol

Title:	Cycloprothrin_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454834
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C26H21Cl2NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cycloprothrin_CONF23_octanol
Cl	-3.847286	-2.973356	-0.048461
Cl	-5.122196	-0.393263	-0.453193
O	-2.247781	1.097799	0.482851
O	-2.374266	1.538367	-1.704162
O	2.570023	-2.610704	0.928093
O	2.803325	1.100108	0.616675
N	-2.108068	2.745239	3.332001
C	-2.398188	-0.743093	-0.938876
C	-3.737227	-1.408667	-0.811960
C	-3.104756	-1.294612	-2.145897
C	-1.142101	-1.359754	-0.420459
C	-2.363765	0.752857	-0.799650
C	-0.067141	-1.555374	-1.282922
C	-0.962275	-1.617962	0.932594
C	1.157563	-1.983352	-0.806359
C	0.259920	-2.049417	1.425168
C	-1.860924	2.441751	0.750256
C	1.339547	-2.218271	0.557612
C	-0.433206	2.702220	0.327885
C	-2.009082	2.596301	2.197976
C	0.557357	1.781550	0.653836
C	-0.126254	3.838323	-0.404006
C	2.862485	-2.848833	2.301282
C	1.859248	2.012542	0.242995
C	1.187876	4.065391	-0.790981
C	2.186216	3.160829	-0.471128
C	3.105844	-1.577399	3.085411
C	3.733865	0.669530	-0.289224
C	3.441902	0.502978	-1.637745
C	4.989540	0.346920	0.207075
C	4.423134	0.011187	-2.487151
C	5.956251	-0.153971	-0.652510
C	5.680765	-0.321142	-2.002728
H	-2.705847	-2.199306	-2.587113
H	-3.538361	-0.600032	-2.854857
H	-0.182269	-1.363135	-2.343018
H	-1.776281	-1.470248	1.630406
H	1.985669	-2.131001	-1.487930
H	0.350049	-2.232280	2.486921
H	-2.538233	3.154820	0.269162
H	0.332258	0.886264	1.222424
H	-0.903754	4.542545	-0.671327
H	2.079358	-3.457856	2.762152
H	3.767897	-3.455874	2.291001
H	1.437131	4.955473	-1.353375
H	3.207865	3.349920	-0.776116
H	2.236421	-0.920309	3.113145
H	3.946710	-1.017755	2.675820
H	3.353308	-1.837518	4.115640
H	2.462095	0.743491	-2.030427
H	5.206416	0.487012	1.258692
H	4.193981	-0.118553	-3.537123
H	6.933414	-0.406393	-0.261181
H	6.438824	-0.707106	-2.671352

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	C9	1.744504
Cl2	C9	1.754394
O3	C17	1.423858
O3	C12	1.333134
O4	C12	1.198031
O5	C18	1.343626
O5	C23	1.424039
O6	C28	1.368194
O6	C24	1.365084
N7	C20	1.148039
C8	C9	1.500707
C8	C10	1.503433
C8	C11	1.492240
C8	C12	1.502809
C9	C10	1.480681
C10	H35	1.083088
C10	H34	1.082715
C11	C14	1.389158
C11	C13	1.391994
C13	C15	1.382092
C13	H36	1.083519
C14	C16	1.386558
C14	H37	1.082297
C15	C18	1.395966
C15	H38	1.082635
C16	H39	1.081148
C16	C18	1.395263
C17	C19	1.511496
C17	C20	1.463465
C17	H40	1.094836
C19	C21	1.391076
C19	C22	1.385862
C21	H41	1.084204
C21	C24	1.384582
C22	C25	1.388613
C22	H42	1.082541
C23	H44	1.090126
C23	C27	1.513482
C23	H43	1.093891
C24	C26	1.391202
C25	C26	1.384638
C25	H45	1.081971
C26	H46	1.082839
C27	H48	1.089964
C27	H49	1.090996
C27	H47	1.090153
C28	C30	1.388204
C28	C29	1.389781
C29	C31	1.387864
C29	H50	1.082621
C30	C32	1.387194
C30	H51	1.082848
C31	H52	1.082490
C31	C33	1.388072
C32	C33	1.388138
C32	H53	1.082452
C33	H54	1.081980

Solvation input


CPCM Dielectric	-0.03628900Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2279.55688267	Eh
Nuclear Repulsion	3815.70411254	Eh
Electronic Energy	-6095.26099521	Eh
One Electron Energy	-10714.22334190	Eh
Two Electron Energy	4618.96234668	Eh
Potential Energy	-4552.00990602	Eh
Kinetic Energy	2272.45302335	Eh
Virial Ratio	2.00312608
Dispersion correction	-0.037454429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.23102	-44.50369	1.72732
y	0.90437	-1.18171	-0.27734
z	2.00615	-3.31953	-1.31338
μ [Debye]			5.56040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55688267	Eh
Final Single Point Energy	-2279.5943371
CPCM Dielectric	-0.036289	Eh
Nuclear Repulsion	3815.70411254	Eh
Dispersion correction	-0.037454429	Eh

Report data

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