Cycloprothrin_CONF26_gas

Title:	Cycloprothrin_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454810
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_CONF26_gas
Cl	-3.825130	-2.796251	1.162796
Cl	-5.224194	-0.286544	0.740178
O	-2.126452	1.201268	0.162944
O	-3.343375	1.218548	-1.724975
O	2.443408	-2.713020	-0.330593
O	2.615515	0.847296	-0.959068
N	-2.848238	3.803823	2.113467
C	-2.858121	-0.862540	-0.620885
C	-4.044852	-1.418872	0.118396
C	-3.946342	-1.607289	-1.347092
C	-1.491209	-1.441948	-0.481941
C	-2.838871	0.628187	-0.818164
C	-0.787898	-1.814210	-1.625508
C	-0.844071	-1.506786	0.743362
C	0.524461	-2.233668	-1.549694
C	0.470071	-1.938477	0.836861
C	-1.802476	2.572778	0.058531
C	1.169833	-2.298239	-0.313805
C	-0.297879	2.760460	-0.011242
C	-2.386048	3.250879	1.219457
C	0.519709	1.709921	-0.398169
C	0.253605	4.007915	0.256612
C	3.155412	-2.804648	0.888732
C	1.887484	1.911840	-0.523334
C	1.619605	4.194400	0.126002
C	2.448549	3.155354	-0.266887
C	4.560886	-3.258309	0.577346
C	3.882191	0.639114	-0.502070
C	4.829776	0.219648	-1.424902
C	4.219433	0.779054	0.839189
C	6.121024	-0.056902	-1.003253
C	5.516585	0.504662	1.245910
C	6.472695	0.088122	0.330912
H	-3.711791	-2.602894	-1.700725
H	-4.618202	-1.040114	-1.978238
H	-1.271567	-1.759473	-2.593544
H	-1.360983	-1.206683	1.644796
H	1.068199	-2.509970	-2.443217
H	0.934248	-1.977348	1.812123
H	-2.263211	3.001037	-0.839006
H	0.130193	0.722158	-0.601105
H	-0.372198	4.832794	0.573251
H	3.180639	-1.830542	1.389524
H	2.660937	-3.514681	1.562831
H	2.047839	5.166266	0.331098
H	3.513309	3.316613	-0.371837
H	4.564712	-4.233162	0.090343
H	5.133521	-3.339479	1.500802
H	5.067257	-2.541415	-0.066909
H	4.548111	0.108782	-2.463632
H	3.478644	1.100393	1.560635
H	6.856883	-0.384217	-1.726017
H	5.777891	0.616036	2.290075
H	7.482151	-0.124290	0.655696

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	1.742476
Cl2	C9	1.749179
O3	C17	1.413118
O3	C12	1.341095
O4	C12	1.193883
O5	C18	1.339522
O5	C23	1.414955
O6	C24	1.361303
O6	C28	1.362591
N7	C20	1.148312
C8	C12	1.503847
C8	C11	1.491130
C8	C10	1.505408
C8	C9	1.504783
C9	C10	1.480831
C10	H35	1.082326
C10	H34	1.082266
C11	C14	1.387213
C11	C13	1.393187
C13	H36	1.083525
C13	C15	1.379847
C14	C16	1.386387
C14	H37	1.081593
C15	H38	1.081840
C15	C18	1.395742
C16	H39	1.080790
C16	C18	1.393961
C17	C20	1.465649
C17	C19	1.517862
C17	H40	1.096018
C19	C21	1.386288
C19	C22	1.389973
C21	H41	1.081009
C21	C24	1.388253
C22	H42	1.082735
C22	C25	1.384844
C23	C27	1.509346
C23	H43	1.095587
C23	H44	1.096842
C24	C26	1.388123
C25	H45	1.081653
C25	C26	1.386047
C26	H46	1.082004
C27	H48	1.089619
C27	H49	1.088767
C27	H47	1.089736
C28	C29	1.387620
C28	C30	1.390069
C29	H50	1.081936
C29	C31	1.386214
C30	C32	1.386837
C30	H51	1.082826
C31	C33	1.387336
C31	H52	1.082133
C32	H53	1.082112
C32	C33	1.387398
C33	H54	1.081483

Total SCF energy

	Value	Units
Total Energy	-2279.52957518	Eh
Nuclear Repulsion	3751.83409802	Eh
Electronic Energy	-6031.36367320	Eh
One Electron Energy	-10585.38939446	Eh
Two Electron Energy	4554.02572126	Eh
Potential Energy	-4552.04070819	Eh
Kinetic Energy	2272.51113301	Eh
Virial Ratio	2.00308841
Dispersion correction	-0.035862418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.59015	-50.24425	2.34590
y	-3.76740	2.98775	-0.77965
z	-4.09505	3.56363	-0.53142
μ [Debye]			6.42702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.52957518	Eh
Final Single Point Energy	-2279.5654376
Nuclear Repulsion	3751.83409802	Eh
Dispersion correction	-0.035862418	Eh

Report data

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