Cycloprothrin_CONF20_gas

Title:	Cycloprothrin_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454806
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_CONF20_gas
Cl	-3.858949	-2.936332	0.110990
Cl	-5.151805	-0.360318	-0.263120
O	-2.222285	1.126406	0.461502
O	-2.505323	1.530174	-1.722387
O	2.522080	-2.867615	0.597547
O	2.843247	1.287916	0.769737
N	-2.142262	2.920402	3.239166
C	-2.464953	-0.735640	-0.913812
C	-3.798701	-1.388259	-0.684601
C	-3.254120	-1.303775	-2.061007
C	-1.186543	-1.367418	-0.475391
C	-2.421764	0.763109	-0.810574
C	-0.195834	-1.644892	-1.412791
C	-0.910741	-1.601460	0.864416
C	1.032828	-2.141338	-1.026119
C	0.318520	-2.098638	1.268434
C	-1.858361	2.482547	0.679714
C	1.307077	-2.371663	0.322803
C	-0.433577	2.741367	0.250643
C	-2.023544	2.709392	2.116600
C	0.572944	1.884889	0.681098
C	-0.140528	3.805234	-0.586311
C	2.919724	-3.073614	1.940025
C	1.877407	2.112831	0.278844
C	1.171867	4.024487	-0.980167
C	2.184820	3.184642	-0.553189
C	3.342372	-1.793479	2.634577
C	3.795234	0.793330	-0.075679
C	3.484983	0.342945	-1.352331
C	5.091221	0.701486	0.410195
C	4.486337	-0.207469	-2.137152
C	6.080085	0.138547	-0.382224
C	5.784274	-0.314933	-1.658997
H	-2.895079	-2.222823	-2.505956
H	-3.722539	-0.612801	-2.749957
H	-0.386978	-1.463971	-2.463811
H	-1.660401	-1.391316	1.615731
H	1.798691	-2.357164	-1.759284
H	0.483395	-2.266366	2.323565
H	-2.537400	3.157406	0.148458
H	0.357809	1.038081	1.321648
H	-0.930152	4.455858	-0.938612
H	2.136897	-3.593368	2.503275
H	3.765766	-3.758286	1.878770
H	1.407501	4.855823	-1.630544
H	3.207508	3.360567	-0.860944
H	4.182965	-1.335812	2.115254
H	3.654512	-2.015905	3.655684
H	2.541390	-1.056530	2.683144
H	2.471041	0.408797	-1.724839
H	5.314414	1.063995	1.405322
H	4.245351	-0.561353	-3.131095
H	7.089338	0.063031	0.000464
H	6.558149	-0.750317	-2.276271

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	1.741587
Cl2	C9	1.750771
O3	C17	1.420977
O3	C12	1.337892
O4	C12	1.194476
O5	C18	1.340778
O5	C23	1.415204
O6	C28	1.365878
O6	C24	1.361730
N7	C20	1.148379
C8	C9	1.502442
C8	C10	1.503868
C8	C11	1.491874
C8	C12	1.502921
C9	C10	1.482633
C10	H35	1.082365
C10	H34	1.082377
C11	C14	1.387777
C11	C13	1.391839
C13	H36	1.083472
C13	C15	1.380429
C14	C16	1.386181
C14	H37	1.081954
C15	C18	1.395655
C15	H38	1.081969
C16	H39	1.081026
C16	C18	1.394993
C17	C19	1.510331
C17	C20	1.464031
C17	H40	1.094880
C19	C21	1.389939
C19	C22	1.384985
C21	H41	1.083361
C21	C24	1.383976
C22	C25	1.387651
C22	H42	1.082097
C23	H44	1.090099
C23	C27	1.516502
C23	H43	1.095542
C24	C26	1.391244
C25	C26	1.383374
C25	H45	1.081496
C26	H46	1.082383
C27	H47	1.088922
C27	H48	1.090671
C27	H49	1.089507
C28	C30	1.387116
C28	C29	1.388864
C29	C31	1.386221
C29	H50	1.082209
C30	H51	1.082361
C30	C32	1.386607
C31	H52	1.082234
C31	C33	1.387379
C32	H53	1.082009
C32	C33	1.386830
C33	H54	1.081420

Total SCF energy

	Value	Units
Total Energy	-2279.52736621	Eh
Nuclear Repulsion	3801.00285264	Eh
Electronic Energy	-6080.53021885	Eh
One Electron Energy	-10683.91417512	Eh
Two Electron Energy	4603.38395627	Eh
Potential Energy	-4552.05027205	Eh
Kinetic Energy	2272.52290584	Eh
Virial Ratio	2.00308224
Dispersion correction	-0.036997515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.04016	-45.39449	1.64567
y	-0.35947	-0.13395	-0.49341
z	-0.04633	-1.06463	-1.11096
μ [Debye]			5.20040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.52736621	Eh
Final Single Point Energy	-2279.56436372
Nuclear Repulsion	3801.00285264	Eh
Dispersion correction	-0.036997515	Eh

Report data

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