Cycloprothrin_CONF48_octanol

Title:	Cycloprothrin_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454845
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_CONF48_octanol
Cl	-4.051001	-2.694940	0.607187
Cl	-5.219587	-0.196171	-0.317618
O	-2.362419	1.268547	0.140515
O	-2.248425	1.195576	-2.099709
O	2.410106	-2.616061	1.091268
O	2.766111	2.163653	-1.386703
N	-3.049340	3.865800	2.069116
C	-2.556941	-0.827239	-0.849518
C	-3.914536	-1.353984	-0.501112
C	-3.369559	-1.583129	-1.861197
C	-1.299161	-1.396371	-0.281500
C	-2.399494	0.652991	-1.042212
C	-0.331071	-1.916954	-1.137072
C	-1.011887	-1.307590	1.074409
C	0.893645	-2.332970	-0.652508
C	0.212691	-1.723095	1.575922
C	-1.763909	2.566978	0.205534
C	1.182610	-2.225146	0.709537
C	-0.297597	2.400087	0.512603
C	-2.485269	3.285522	1.254728
C	0.601599	2.393884	-0.544296
C	0.134437	2.126967	1.805514
C	2.804232	-2.431434	2.446503
C	1.941606	2.116068	-0.305817
C	1.476090	1.865461	2.029879
C	2.387672	1.856035	0.984402
C	4.251830	-2.834795	2.571812
C	3.928274	1.435425	-1.403630
C	5.095662	2.097498	-1.749465
C	3.930026	0.070154	-1.147652
C	6.279836	1.379620	-1.849668
C	5.122236	-0.632571	-1.239558
C	6.299407	0.016381	-1.591043
H	-3.050084	-2.588083	-2.107395
H	-3.814302	-1.036186	-2.683468
H	-0.531157	-1.990224	-2.199135
H	-1.743435	-0.905838	1.763269
H	1.641381	-2.730454	-1.327860
H	0.393361	-1.637640	2.638436
H	-1.908316	3.117552	-0.728370
H	0.269481	2.601189	-1.554493
H	-0.561813	2.118454	2.634965
H	2.676063	-1.382819	2.735673
H	2.177773	-3.038401	3.108537
H	1.823973	1.666985	3.034990
H	3.432160	1.655708	1.185238
H	4.572950	-2.707407	3.605717
H	4.895025	-2.215950	1.944903
H	4.403799	-3.880488	2.302580
H	5.075550	3.162080	-1.946371
H	3.011704	-0.442193	-0.888846
H	7.191235	1.894259	-2.125572
H	5.125324	-1.697126	-1.043166
H	7.224951	-0.539051	-1.666756

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	1.745025
Cl2	C9	1.754240
O3	C17	1.431211
O3	C12	1.333839
O4	C12	1.198132
O5	C18	1.343607
O5	C23	1.423406
O6	C28	1.371578
O6	C24	1.360289
N7	C20	1.148097
C8	C12	1.501000
C8	C9	1.497301
C8	C10	1.501736
C8	C11	1.492838
C9	C10	1.483017
C10	H35	1.083085
C10	H34	1.082871
C11	C14	1.388848
C11	C13	1.392914
C13	H36	1.083227
C13	C15	1.381232
C14	C16	1.386994
C14	H37	1.082172
C15	C18	1.396529
C15	H38	1.083145
C16	C18	1.394066
C16	H39	1.081148
C17	C20	1.462010
C17	C19	1.507387
C17	H40	1.093692
C19	C22	1.390276
C19	C21	1.387670
C21	H41	1.083409
C21	C24	1.389127
C22	H42	1.082971
C22	C25	1.385192
C23	C27	1.507960
C23	H43	1.095281
C23	H44	1.095057
C24	C26	1.389697
C25	H45	1.081972
C25	C26	1.387117
C26	H46	1.082322
C27	H48	1.090726
C27	H47	1.090094
C27	H49	1.090438
C28	C30	1.389062
C28	C29	1.385907
C29	C31	1.388401
C29	H50	1.082826
C30	C32	1.386951
C30	H51	1.082957
C31	C33	1.387693
C31	H52	1.082416
C32	C33	1.389393
C32	H53	1.082523
C33	H54	1.082067

Solvation input


CPCM Dielectric	-0.03470153Eh
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	-2279.55824069	Eh
Nuclear Repulsion	3756.02208236	Eh
Electronic Energy	-6035.58032306	Eh
One Electron Energy	-10594.05009958	Eh
Two Electron Energy	4558.46977652	Eh
Potential Energy	-4552.00342932	Eh
Kinetic Energy	2272.44518862	Eh
Virial Ratio	2.00313013
Dispersion correction	-0.035718523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.91389	-49.13941	2.77448
y	-6.61318	5.13446	-1.47872
z	5.92721	-5.72072	0.20649
μ [Debye]			8.00847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55824069	Eh
Final Single Point Energy	-2279.59395922
CPCM Dielectric	-0.03470153	Eh
Nuclear Repulsion	3756.02208236	Eh
Dispersion correction	-0.035718523	Eh

Report data

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