Cycloprothrin_CONF11_gas

Title:	Cycloprothrin_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454802
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_CONF11_gas
Cl	-3.560466	-3.037819	-0.027760
Cl	-4.905246	-0.509466	-0.514674
O	-2.068720	1.089585	0.537199
O	-2.278805	1.503263	-1.652017
O	2.703453	-2.752104	1.183958
O	2.945125	1.657174	0.483403
N	-2.292889	2.839497	3.338446
C	-2.147753	-0.768352	-0.863821
C	-3.472895	-1.476548	-0.794188
C	-2.780438	-1.351308	-2.097685
C	-0.906101	-1.361762	-0.288518
C	-2.188731	0.729030	-0.747090
C	0.198423	-1.573772	-1.109043
C	-0.782542	-1.623672	1.068601
C	1.390904	-2.040519	-0.595995
C	0.409191	-2.093967	1.599958
C	-1.865687	2.467710	0.788238
C	1.507728	-2.305342	0.767816
C	-0.466375	2.913740	0.426600
C	-2.107368	2.652791	2.220761
C	0.609652	2.053284	0.601558
C	-0.264108	4.197775	-0.055891
C	2.912632	-2.996698	2.558026
C	1.884187	2.494703	0.286776
C	1.018916	4.631679	-0.349777
C	2.100065	3.781717	-0.183603
C	4.344683	-3.443623	2.736643
C	3.363295	0.861510	-0.540453
C	2.851577	0.929422	-1.830013
C	4.365067	-0.050838	-0.230276
C	3.361693	0.084703	-2.806750
C	4.858730	-0.888006	-1.214181
C	4.363355	-0.825462	-2.510334
H	-2.335391	-2.248602	-2.507376
H	-3.195002	-0.668798	-2.828365
H	0.131676	-1.356351	-2.168116
H	-1.621003	-1.458995	1.731941
H	2.247352	-2.187833	-1.240294
H	0.460613	-2.289370	2.662021
H	-2.596744	3.073500	0.241638
H	0.476217	1.045319	0.977298
H	-1.106577	4.861609	-0.203499
H	2.721923	-2.089277	3.143249
H	2.225451	-3.770541	2.920325
H	1.176306	5.635337	-0.720230
H	3.105326	4.108375	-0.415128
H	4.541244	-3.647285	3.788316
H	5.041810	-2.673918	2.407551
H	4.548123	-4.353489	2.173824
H	2.061562	1.624037	-2.081849
H	4.744570	-0.099968	0.781737
H	2.963964	0.145232	-3.811445
H	5.633509	-1.600136	-0.963019
H	4.754217	-1.479233	-3.278066

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	1.741450
Cl2	C9	1.750716
O3	C17	1.415440
O3	C12	1.339328
O4	C12	1.194338
O5	C18	1.342583
O5	C23	1.411257
O6	C24	1.365909
O6	C28	1.362435
N7	C20	1.148258
C8	C9	1.504125
C8	C10	1.504177
C8	C11	1.491579
C8	C12	1.502484
C9	C10	1.481312
C10	H35	1.082394
C10	H34	1.082151
C11	C14	1.387673
C11	C13	1.392186
C13	H36	1.083219
C13	C15	1.379522
C14	C16	1.386991
C14	H37	1.081737
C15	H38	1.081816
C15	C18	1.394188
C16	H39	1.081113
C16	C18	1.394246
C17	C19	1.512547
C17	C20	1.464509
C17	H40	1.095535
C19	C21	1.388823
C19	C22	1.386526
C21	H41	1.083964
C21	C24	1.385055
C22	H42	1.082690
C22	C25	1.385926
C23	C27	1.510767
C23	H43	1.096480
C23	H44	1.096500
C24	C26	1.387179
C25	H45	1.081359
C25	C26	1.385255
C26	H46	1.082062
C27	H49	1.089040
C27	H48	1.089373
C27	H47	1.089096
C28	C29	1.389040
C28	C30	1.390013
C29	C31	1.388447
C29	H50	1.081682
C30	C32	1.382976
C30	H51	1.081946
C31	C33	1.385493
C31	H52	1.082250
C32	C33	1.389000
C32	H53	1.081894
C33	H54	1.081481

Total SCF energy

	Value	Units
Total Energy	-2279.52971058	Eh
Nuclear Repulsion	3809.44943031	Eh
Electronic Energy	-6088.97914089	Eh
One Electron Energy	-10700.78657741	Eh
Two Electron Energy	4611.80743652	Eh
Potential Energy	-4552.06104434	Eh
Kinetic Energy	2272.53133376	Eh
Virial Ratio	2.00307955
Dispersion correction	-0.036690713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.27371	-43.92205	1.35166
y	-3.64126	3.21738	-0.42389
z	1.36281	-2.25974	-0.89694
μ [Debye]			4.26171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.52971058	Eh
Final Single Point Energy	-2279.56640129
Nuclear Repulsion	3809.44943031	Eh
Dispersion correction	-0.036690713	Eh

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