Cycloprothrin_CONF8_water

Title:	Cycloprothrin_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454871
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_CONF8_water
Cl	-3.489072	-2.967639	0.353928
Cl	-4.989406	-0.514325	-0.070711
O	-2.281479	1.197341	0.356167
O	-2.376696	1.449632	-1.865177
O	2.868512	-2.518246	0.326806
O	2.749771	1.594344	0.869821
N	-2.422219	3.091092	3.050804
C	-2.338803	-0.756869	-0.916262
C	-3.600569	-1.475552	-0.542630
C	-3.174175	-1.441519	-1.961513
C	-0.994632	-1.289713	-0.541852
C	-2.357678	0.743832	-0.894236
C	-0.098542	-1.676088	-1.534910
C	-0.579852	-1.343580	0.782781
C	1.176601	-2.099483	-1.213994
C	0.699676	-1.760044	1.119806
C	-1.995876	2.584961	0.523830
C	1.594469	-2.133980	0.117956
C	-0.564501	2.898209	0.160143
C	-2.237607	2.850864	1.941546
C	0.456576	2.104108	0.673240
C	-0.276837	3.946270	-0.699479
C	3.388735	-2.584226	1.652387
C	1.764833	2.371602	0.315217
C	1.044940	4.211819	-1.035721
C	2.071267	3.428775	-0.534417
C	2.976730	-3.842481	2.385982
C	3.618942	0.920076	0.050864
C	3.313589	0.578314	-1.260568
C	4.830049	0.541511	0.617242
C	4.235940	-0.147812	-2.002184
C	5.736911	-0.189498	-0.134820
C	5.447736	-0.535791	-1.448678
H	-2.787120	-2.356911	-2.390679
H	-3.750413	-0.831324	-2.645995
H	-0.397138	-1.642029	-2.575313
H	-1.254838	-1.056796	1.578757
H	1.865436	-2.389806	-1.997071
H	0.973732	-1.783201	2.165130
H	-2.686417	3.206312	-0.054883
H	0.245884	1.283319	1.347988
H	-1.076238	4.553163	-1.104615
H	4.470947	-2.567507	1.526345
H	3.120603	-1.686218	2.216374
H	1.277010	5.033159	-1.699926
H	3.099672	3.638329	-0.801147
H	3.464469	-3.861544	3.361057
H	3.287855	-4.733956	1.840735
H	1.901546	-3.902101	2.555196
H	2.367392	0.854288	-1.706954
H	5.054320	0.811567	1.641543
H	3.994378	-0.416032	-3.022493
H	6.678090	-0.483815	0.310865
H	6.159743	-1.101954	-2.034062

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	1.744297
Cl2	C9	1.753720
O3	C17	1.426594
O3	C12	1.332285
O4	C12	1.200517
O5	C18	1.347021
O5	C23	1.425535
O6	C28	1.371418
O6	C24	1.371794
N7	C20	1.149889
C8	C9	1.499386
C8	C10	1.503044
C8	C11	1.493620
C8	C12	1.500981
C9	C10	1.481958
C10	H35	1.083007
C10	H34	1.082561
C11	C14	1.389099
C11	C13	1.392274
C13	C15	1.381391
C13	H36	1.082940
C14	C16	1.387163
C14	H37	1.082326
C15	H38	1.082585
C15	C18	1.396386
C16	H39	1.080900
C16	C18	1.394341
C17	C19	1.509711
C17	C20	1.462552
C17	H40	1.094455
C19	C21	1.391569
C19	C22	1.385688
C21	H41	1.083222
C21	C24	1.382487
C22	H42	1.082357
C22	C25	1.389485
C23	H43	1.089655
C23	C27	1.513643
C23	H44	1.093798
C24	C26	1.390466
C25	C26	1.384850
C25	H45	1.081492
C26	H46	1.082901
C27	H48	1.090331
C27	H49	1.090050
C27	H47	1.090424
C28	C30	1.389560
C28	C29	1.389207
C29	C31	1.388519
C29	H50	1.081994
C30	C32	1.386496
C30	H51	1.082784
C31	H52	1.082278
C31	C33	1.387568
C32	C33	1.389159
C32	H53	1.082162
C33	H54	1.081743

Solvation input


CPCM Dielectric	-0.04318799Eh
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	-2279.54410211	Eh
Nuclear Repulsion	3821.19981225	Eh
Electronic Energy	-6100.74391436	Eh
One Electron Energy	-10725.24602822	Eh
Two Electron Energy	4624.50211385	Eh
Potential Energy	-4551.96705157	Eh
Kinetic Energy	2272.42294946	Eh
Virial Ratio	2.00313373
Dispersion correction	-0.037864376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.91333	-43.20911	1.70422
y	-4.44616	4.02583	-0.42033
z	-1.54063	0.10260	-1.43804
μ [Debye]			5.76769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54410211	Eh
Final Single Point Energy	-2279.58196649
CPCM Dielectric	-0.04318799	Eh
Nuclear Repulsion	3821.19981225	Eh
Dispersion correction	-0.037864376	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License