Cycloprothrin_CONF25_gas

Title:	Cycloprothrin_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454809
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_CONF25_gas
Cl	-3.625724	-2.966592	0.649768
Cl	-4.992959	-0.405413	0.750971
O	-1.941247	1.130657	0.561799
O	-2.997008	1.559997	-1.363773
O	2.543136	-2.965987	-0.746709
O	2.836229	1.475523	-1.237481
N	-0.868045	2.880868	3.156798
C	-2.616682	-0.716419	-0.682357
C	-3.817159	-1.398249	-0.084481
C	-3.704904	-1.276660	-1.556758
C	-1.261396	-1.338601	-0.652992
C	-2.571522	0.780202	-0.565636
C	-0.578589	-1.555598	-1.846147
C	-0.620911	-1.640273	0.540388
C	0.695162	-2.086893	-1.851975
C	0.656791	-2.178852	0.551084
C	-1.566603	2.494388	0.668795
C	1.320685	-2.419822	-0.650356
C	-0.411341	2.824853	-0.247277
C	-1.183574	2.692004	2.068669
C	0.683114	1.971156	-0.297027
C	-0.449775	3.970300	-1.027354
C	3.169033	-3.459556	0.421203
C	1.753494	2.291346	-1.119280
C	0.622937	4.273554	-1.851121
C	1.729763	3.442832	-1.894747
C	4.465029	-4.118965	0.012111
C	3.516177	1.048962	-0.135288
C	4.323762	-0.067706	-0.311148
C	3.474510	1.699153	1.092408
C	5.099444	-0.521567	0.742429
C	4.241101	1.216624	2.143441
C	5.057502	0.109147	1.978075
H	-3.482430	-2.180550	-2.109072
H	-4.361714	-0.579767	-2.061260
H	-1.051821	-1.304005	-2.787556
H	-1.119646	-1.461206	1.483570
H	1.215998	-2.258832	-2.784516
H	1.116506	-2.405142	1.502749
H	-2.415613	3.150966	0.451338
H	0.706693	1.060561	0.291256
H	-1.316745	4.617586	-1.002450
H	3.363502	-2.643448	1.125726
H	2.517157	-4.185086	0.922604
H	0.597432	5.164042	-2.464369
H	2.573632	3.673683	-2.531261
H	4.289868	-4.954662	-0.664551
H	4.979607	-4.500766	0.893428
H	5.129739	-3.413174	-0.485900
H	4.342871	-0.565923	-1.271259
H	2.859037	2.576505	1.239605
H	5.741677	-1.380451	0.595522
H	4.200391	1.724465	3.097878
H	5.660579	-0.254099	2.799014

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	1.742260
Cl2	C9	1.751059
O3	C17	1.418298
O3	C12	1.338348
O4	C12	1.194212
O5	C18	1.342373
O5	C23	1.413993
O6	C28	1.363493
O6	C24	1.360828
N7	C20	1.148587
C8	C9	1.504491
C8	C11	1.491567
C8	C10	1.504219
C8	C12	1.501845
C9	C10	1.481548
C10	H35	1.082396
C10	H34	1.082387
C11	C14	1.387582
C11	C13	1.391737
C13	H36	1.083281
C13	C15	1.380127
C14	H37	1.081847
C14	C16	1.386616
C15	C18	1.394994
C15	H38	1.081881
C16	H39	1.080838
C16	C18	1.393657
C17	C20	1.464722
C17	H40	1.095080
C17	C19	1.510968
C19	C21	1.388922
C19	C22	1.386379
C21	H41	1.084351
C21	C24	1.387204
C22	C25	1.386097
C22	H42	1.082237
C23	C27	1.510557
C23	H43	1.095538
C23	H44	1.096695
C24	C26	1.388464
C25	H45	1.081523
C25	C26	1.384582
C26	H46	1.081923
C27	H48	1.089625
C27	H47	1.089469
C27	H49	1.089952
C28	C30	1.389864
C28	C29	1.389269
C29	C31	1.384809
C29	H50	1.081850
C30	C32	1.387504
C30	H51	1.081767
C31	C33	1.387941
C31	H52	1.082463
C32	C33	1.385771
C32	H53	1.081901
C33	H54	1.081476

Total SCF energy

	Value	Units
Total Energy	-2279.53024817	Eh
Nuclear Repulsion	3786.44759524	Eh
Electronic Energy	-6065.97784340	Eh
One Electron Energy	-10654.79354201	Eh
Two Electron Energy	4588.81569861	Eh
Potential Energy	-4552.05052590	Eh
Kinetic Energy	2272.52027774	Eh
Virial Ratio	2.00308467
Dispersion correction	-0.035848866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.28272	-44.33708	0.94564
y	-5.01549	4.48115	-0.53434
z	-5.10511	4.18440	-0.92071
μ [Debye]			3.61924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.53024817	Eh
Final Single Point Energy	-2279.56609703
Nuclear Repulsion	3786.44759524	Eh
Dispersion correction	-0.035848866	Eh

Report data

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