Cycloprothrin_CONF36_water

Title:	Cycloprothrin_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454868
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_CONF36_water
Cl	-3.830565	-2.912097	0.172695
Cl	-4.999705	-0.264634	0.117303
O	-1.544977	1.046056	0.516120
O	-2.754045	1.600808	-1.276606
O	2.313033	-3.697159	0.183228
O	3.271602	2.954582	-0.777511
N	-0.626716	2.468832	3.339423
C	-2.369436	-0.717684	-0.784440
C	-3.737463	-1.307825	-0.507266
C	-3.289096	-1.144707	-1.901886
C	-1.142970	-1.513046	-0.487722
C	-2.260505	0.764414	-0.570001
C	-0.309266	-1.912967	-1.528114
C	-0.792974	-1.854432	0.812450
C	0.840206	-2.638644	-1.278680
C	0.356427	-2.583767	1.080127
C	-1.360648	2.428498	0.831935
C	1.180176	-2.984219	0.029438
C	-0.321906	3.080866	-0.045698
C	-0.952395	2.434207	2.237445
C	1.003184	2.657934	0.021099
C	-0.707818	4.081848	-0.923462
C	2.824903	-3.905486	1.495985
C	1.941791	3.252875	-0.808738
C	0.244695	4.665083	-1.748337
C	1.563119	4.251181	-1.701711
C	4.178287	-4.556936	1.371851
C	3.716358	1.762501	-0.250818
C	3.322320	0.547552	-0.794777
C	4.636096	1.819496	0.784325
C	3.873351	-0.622565	-0.293848
C	5.179254	0.639981	1.276037
C	4.800127	-0.582935	0.740583
H	-3.022056	-2.039771	-2.448822
H	-3.761830	-0.375902	-2.499116
H	-0.558413	-1.655502	-2.550185
H	-1.424284	-1.559520	1.640846
H	1.482917	-2.942071	-2.095422
H	0.586550	-2.835900	2.106069
H	-2.308419	2.971031	0.764832
H	1.294889	1.885016	0.723083
H	-1.739276	4.405721	-0.963190
H	2.908711	-2.949400	2.022505
H	2.143767	-4.542115	2.069497
H	-0.044884	5.443962	-2.440616
H	2.305459	4.704289	-2.346333
H	4.584590	-4.733371	2.367461
H	4.882163	-3.921381	0.832893
H	4.117887	-5.519020	0.862592
H	2.606395	0.510692	-1.606823
H	4.932149	2.777150	1.193041
H	3.588780	-1.570340	-0.728439
H	5.901863	0.681076	2.080509
H	5.229606	-1.501121	1.120019

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	1.744908
Cl2	C9	1.752595
O3	C17	1.429987
O3	C12	1.330775
O4	C12	1.201011
O5	C18	1.347331
O5	C23	1.424339
O6	C28	1.377051
O6	C24	1.363214
N7	C20	1.149618
C8	C9	1.515450
C8	C10	1.508910
C8	C11	1.491597
C8	C12	1.501487
C9	C10	1.473976
C10	H35	1.082230
C10	H34	1.082400
C11	C14	1.389060
C11	C13	1.391910
C13	H36	1.083047
C13	C15	1.382067
C14	C16	1.387337
C14	H37	1.082481
C15	C18	1.395054
C15	H38	1.082688
C16	H39	1.081242
C16	C18	1.393869
C17	C19	1.508247
C17	C20	1.463612
C17	H40	1.094127
C19	C21	1.392550
C19	C22	1.386132
C21	H41	1.084101
C21	C24	1.386927
C22	C25	1.388475
C22	H42	1.081840
C23	C27	1.507131
C23	H43	1.094691
C23	H44	1.094604
C24	C26	1.391908
C25	H45	1.081554
C25	C26	1.382653
C26	H46	1.082549
C27	H49	1.090229
C27	H47	1.089702
C27	H48	1.090801
C28	C30	1.385889
C28	C29	1.388257
C29	H50	1.083202
C29	C31	1.386989
C30	H51	1.082496
C30	C32	1.388545
C31	C33	1.389436
C31	H52	1.080799
C32	C33	1.387794
C32	H53	1.082140
C33	H54	1.082354

Solvation input


CPCM Dielectric	-0.04079274Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2279.54626703	Eh
Nuclear Repulsion	3728.60939823	Eh
Electronic Energy	-6008.15566526	Eh
One Electron Energy	-10539.73566876	Eh
Two Electron Energy	4531.58000350	Eh
Potential Energy	-4551.96650236	Eh
Kinetic Energy	2272.42023533	Eh
Virial Ratio	2.00313588
Dispersion correction	-0.033697878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.42151	-42.44720	0.97430
y	-8.10917	7.31730	-0.79187
z	-0.29732	-0.68996	-0.98728
μ [Debye]			4.05977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54626703	Eh
Final Single Point Energy	-2279.57996491
CPCM Dielectric	-0.04079274	Eh
Nuclear Repulsion	3728.60939823	Eh
Dispersion correction	-0.033697878	Eh

Report data

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