Cycloprothrin_CONF48_gas

Title:	Cycloprothrin_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454819
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_gas
Cl	-3.895425	-2.743437	0.618540
Cl	-5.126685	-0.258385	-0.267420
O	-2.326233	1.244842	0.113096
O	-2.151944	1.160398	-2.124348
O	2.519971	-2.685991	0.968240
O	2.849381	2.429978	-1.164938
N	-3.232453	3.890393	1.905918
C	-2.471840	-0.857948	-0.869146
C	-3.815783	-1.396091	-0.483446
C	-3.304719	-1.618951	-1.860131
C	-1.202209	-1.427157	-0.329904
C	-2.324916	0.623239	-1.070786
C	-0.273793	-2.001004	-1.193376
C	-0.870370	-1.298543	1.011263
C	0.954133	-2.431089	-0.732983
C	0.359289	-1.723704	1.488251
C	-1.801652	2.570919	0.166210
C	1.287503	-2.282815	0.613417
C	-0.344216	2.494424	0.545230
C	-2.607289	3.297339	1.147221
C	0.609557	2.522521	-0.463230
C	0.036834	2.277558	1.862813
C	2.974657	-2.429913	2.282813
C	1.948636	2.341316	-0.149813
C	1.377101	2.098394	2.163573
C	2.338307	2.126795	1.166827
C	4.429068	-2.829229	2.362372
C	3.866589	1.518382	-1.238201
C	5.110870	1.980985	-1.638640
C	3.663332	0.170232	-0.973725
C	6.158952	1.083830	-1.776487
C	4.722808	-0.713656	-1.106510
C	5.973066	-0.263618	-1.505886
H	-2.990332	-2.623188	-2.113972
H	-3.770980	-1.069330	-2.667711
H	-0.507657	-2.099439	-2.246075
H	-1.574974	-0.856577	1.702252
H	1.674927	-2.867949	-1.411843
H	0.577400	-1.602574	2.539697
H	-1.920745	3.069630	-0.799919
H	0.321665	2.675455	-1.496004
H	-0.702441	2.258170	2.653482
H	2.859491	-1.366086	2.523378
H	2.380951	-2.998125	3.008825
H	1.681298	1.944374	3.190237
H	3.384292	1.994912	1.411999
H	4.796597	-2.683143	3.377570
H	5.040518	-2.223797	1.693605
H	4.566162	-3.878615	2.104287
H	5.249081	3.033896	-1.845799
H	2.685816	-0.192559	-0.683435
H	7.128466	1.445270	-2.092570
H	4.558193	-1.762728	-0.899533
H	6.794837	-0.958723	-1.611113

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	1.742429
Cl2	C9	1.749144
O3	C17	1.427055
O3	C12	1.337149
O4	C12	1.195179
O5	C18	1.344406
O5	C23	1.414361
O6	C28	1.367877
O6	C24	1.360030
N7	C20	1.148113
C8	C10	1.501621
C8	C11	1.492228
C8	C9	1.498181
C8	C12	1.502052
C9	C10	1.485299
C10	H35	1.082436
C10	H34	1.082482
C11	C14	1.387583
C11	C13	1.391704
C13	C15	1.380122
C13	H36	1.082847
C14	H37	1.081326
C14	C16	1.385764
C15	C18	1.394960
C15	H38	1.082239
C16	C18	1.392667
C16	H39	1.080640
C17	C20	1.462573
C17	C19	1.507855
C17	H40	1.093755
C19	C22	1.388616
C19	C21	1.388331
C21	H41	1.083002
C21	C24	1.387155
C22	H42	1.082618
C22	C25	1.385234
C23	C27	1.510329
C23	H43	1.096751
C23	H44	1.096561
C24	C26	1.389749
C25	H45	1.081803
C25	C26	1.385000
C26	H46	1.082399
C27	H48	1.089802
C27	H47	1.089516
C27	H49	1.089318
C28	C30	1.388801
C28	C29	1.386574
C29	H50	1.081961
C29	C31	1.386494
C30	H51	1.082323
C30	C32	1.386138
C31	H52	1.081899
C31	C33	1.386865
C32	C33	1.387509
C32	H53	1.081892
C33	H54	1.081458

Total SCF energy

	Value	Units
Total Energy	-2279.52929436	Eh
Nuclear Repulsion	3767.92569508	Eh
Electronic Energy	-6047.45498944	Eh
One Electron Energy	-10617.24252199	Eh
Two Electron Energy	4569.78753255	Eh
Potential Energy	-4552.05433432	Eh
Kinetic Energy	2272.52503996	Eh
Virial Ratio	2.00308215
Dispersion correction	-0.036142093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.24801	-49.12275	2.12526
y	-6.63811	5.38976	-1.24834
z	5.33832	-5.18423	0.15408
μ [Debye]			6.27719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.52929436	Eh
Final Single Point Energy	-2279.56543645
Nuclear Repulsion	3767.92569508	Eh
Dispersion correction	-0.036142093	Eh

Report data

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