Cycloprothrin_CONF16_water

Title:	Cycloprothrin_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454855
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_CONF16_water
Cl	-3.591310	-3.081408	-0.297014
Cl	-4.990468	-0.551117	-0.444546
O	-1.712453	1.022451	0.675399
O	-2.715441	1.612790	-1.229135
O	2.548054	-3.132458	0.988640
O	2.653681	2.376449	-1.580732
N	-0.779849	2.365314	3.529290
C	-2.202526	-0.704068	-0.816398
C	-3.531334	-1.428568	-0.856233
C	-2.837050	-1.125451	-2.119941
C	-0.980985	-1.399162	-0.316909
C	-2.260830	0.764589	-0.511754
C	0.106536	-1.585261	-1.164887
C	-0.867862	-1.803831	1.006877
C	1.275419	-2.164005	-0.705898
C	0.297099	-2.385355	1.483365
C	-1.536144	2.385089	1.028144
C	1.380167	-2.570434	0.624696
C	-0.466477	3.073171	0.207434
C	-1.124189	2.355055	2.432172
C	0.616289	2.350560	-0.277987
C	-0.572152	4.438166	-0.015147
C	2.750984	-3.482732	2.354391
C	1.598653	3.017963	-0.996659
C	0.422770	5.089236	-0.729019
C	1.511125	4.386645	-1.218466
C	4.138968	-4.056262	2.488318
C	3.284554	1.310362	-0.991442
C	3.856076	0.388328	-1.858287
C	3.431089	1.175459	0.383723
C	4.588940	-0.670680	-1.343892
C	4.153207	0.099517	0.883263
C	4.737888	-0.823577	0.027479
H	-2.376882	-1.950624	-2.647755
H	-3.257172	-0.357790	-2.756960
H	0.044509	-1.271519	-2.199713
H	-1.695777	-1.667653	1.690785
H	2.112779	-2.305686	-1.377061
H	0.340223	-2.688423	2.520175
H	-2.478497	2.939120	0.965280
H	0.691891	1.282572	-0.111153
H	-1.425095	4.986763	0.363499
H	2.636355	-2.598667	2.989513
H	2.004204	-4.218082	2.669524
H	0.349191	6.153048	-0.909520
H	2.284991	4.891719	-1.781860
H	4.902293	-3.331733	2.203587
H	4.263429	-4.951028	1.878422
H	4.314100	-4.334437	3.527052
H	3.737263	0.508670	-2.927603
H	3.002812	1.897500	1.066848
H	5.037956	-1.383233	-2.023216
H	4.266303	-0.006226	1.954357
H	5.307946	-1.651821	0.426298

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	1.745910
Cl2	C9	1.751707
O3	C17	1.418554
O3	C12	1.332870
O4	C12	1.200313
O5	C18	1.346212
O5	C23	1.424482
O6	C24	1.365930
O6	C28	1.371789
N7	C20	1.149932
C8	C9	1.514007
C8	C10	1.509771
C8	C11	1.491579
C8	C12	1.501053
C9	C10	1.473387
C10	H35	1.082404
C10	H34	1.082244
C11	C14	1.388871
C11	C13	1.391546
C13	H36	1.083119
C13	C15	1.382716
C14	C16	1.386487
C14	H37	1.082459
C15	H38	1.082453
C15	C18	1.395219
C16	H39	1.081057
C16	C18	1.394490
C17	C19	1.513674
C17	H40	1.094957
C17	C20	1.463524
C19	C22	1.387055
C19	C21	1.389310
C21	H41	1.083581
C21	C24	1.388148
C22	C25	1.386858
C22	H42	1.082517
C23	C27	1.507771
C23	H43	1.094573
C23	H44	1.094408
C24	C26	1.389298
C25	H45	1.081522
C25	C26	1.384814
C26	H46	1.082304
C27	H48	1.089986
C27	H47	1.090266
C27	H49	1.089505
C28	C30	1.389514
C28	C29	1.388598
C29	H50	1.082606
C29	C31	1.386791
C30	C32	1.388757
C30	H51	1.082324
C31	C33	1.387884
C31	H52	1.082048
C32	C33	1.387920
C32	H53	1.082227
C33	H54	1.081670

Solvation input


CPCM Dielectric	-0.04313444Eh
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	-2279.54488582	Eh
Nuclear Repulsion	3779.15814332	Eh
Electronic Energy	-6058.70302914	Eh
One Electron Energy	-10641.16276019	Eh
Two Electron Energy	4582.45973105	Eh
Potential Energy	-4551.97185306	Eh
Kinetic Energy	2272.42696724	Eh
Virial Ratio	2.00313230
Dispersion correction	-0.035508042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.72962	-42.78878	0.94084
y	-4.65973	4.22764	-0.43209
z	6.23619	-6.70039	-0.46420
μ [Debye]			2.88398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54488582	Eh
Final Single Point Energy	-2279.58039386
CPCM Dielectric	-0.04313444	Eh
Nuclear Repulsion	3779.15814332	Eh
Dispersion correction	-0.035508042	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License