Cycloprothrin_CONF24_octanol

Title:	Cycloprothrin_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454835
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_CONF24_octanol
Cl	-3.783781	-3.011116	-0.163693
Cl	-5.108565	-0.455643	-0.563087
O	-2.241763	1.094150	0.518488
O	-2.408182	1.568618	-1.658184
O	2.576790	-2.545281	1.068453
O	2.800208	1.105410	0.566401
N	-2.069497	2.711668	3.387655
C	-2.354896	-0.726211	-0.936925
C	-3.682685	-1.426120	-0.885683
C	-2.995638	-1.264867	-2.186392
C	-1.109291	-1.333265	-0.383469
C	-2.361698	0.767061	-0.769018
C	-0.001049	-1.489751	-1.210632
C	-0.974260	-1.623683	0.968366
C	1.213578	-1.908899	-0.701726
C	0.237744	-2.045734	1.493346
C	-1.860194	2.436528	0.799562
C	1.351612	-2.171155	0.662122
C	-0.440733	2.709029	0.356701
C	-1.984286	2.573256	2.251158
C	0.556354	1.784466	0.648663
C	-0.147479	3.857186	-0.361618
C	2.839656	-2.755427	2.451954
C	1.851086	2.023399	0.219919
C	1.159393	4.091978	-0.767697
C	2.164761	3.184121	-0.479651
C	2.993212	-1.466646	3.231524
C	3.706388	0.660336	-0.355457
C	3.423265	0.572099	-1.713256
C	4.931952	0.232443	0.138454
C	4.384366	0.058027	-2.573182
C	5.877714	-0.287856	-0.732045
C	5.611975	-0.374658	-2.091895
H	-2.554964	-2.148982	-2.629618
H	-3.413152	-0.563351	-2.898075
H	-0.081546	-1.271319	-2.268796
H	-1.815859	-1.510566	1.639434
H	2.067232	-2.023457	-1.357393
H	0.293947	-2.257136	2.552333
H	-2.549082	3.152812	0.340392
H	0.341155	0.879377	1.205220
H	-0.930342	4.564527	-0.603742
H	2.076111	-3.400831	2.896235
H	3.775534	-3.313957	2.473469
H	1.397109	4.991266	-1.320264
H	3.180715	3.379708	-0.798676
H	3.809730	-0.861651	2.837177
H	3.230342	-1.706814	4.268895
H	2.087780	-0.859805	3.235300
H	2.465234	0.886464	-2.107335
H	5.140600	0.306165	1.198536
H	4.161220	-0.010873	-3.630165
H	6.830483	-0.621080	-0.341163
H	6.353398	-0.777014	-2.769488

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	1.744621
Cl2	C9	1.754716
O3	C17	1.423579
O3	C12	1.333808
O4	C12	1.198028
O5	C23	1.423845
O5	C18	1.343926
O6	C28	1.367141
O6	C24	1.365132
N7	C20	1.148061
C8	C9	1.501840
C8	C10	1.503951
C8	C11	1.492099
C8	C12	1.502698
C9	C10	1.479824
C10	H35	1.083021
C10	H34	1.082729
C11	C14	1.389257
C11	C13	1.391721
C13	C15	1.382024
C13	H36	1.083468
C14	C16	1.386609
C14	H37	1.082320
C15	C18	1.395677
C15	H38	1.082473
C16	H39	1.081343
C16	C18	1.395480
C17	C19	1.511705
C17	C20	1.463292
C17	H40	1.094745
C19	C21	1.390770
C19	C22	1.385729
C21	H41	1.084091
C21	C24	1.384645
C22	H42	1.082511
C22	C25	1.388503
C23	C27	1.514023
C23	H43	1.094044
C23	H44	1.090085
C24	C26	1.391066
C25	C26	1.384897
C25	H45	1.081923
C26	H46	1.082679
C27	H48	1.090894
C27	H49	1.089990
C27	H47	1.090060
C28	C30	1.388902
C28	C29	1.389807
C29	C31	1.388329
C29	H50	1.082565
C30	C32	1.386703
C30	H51	1.082932
C31	H52	1.082476
C31	C33	1.387760
C32	C33	1.388288
C32	H53	1.082403
C33	H54	1.082003

Solvation input


CPCM Dielectric	-0.03619198Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2279.55669088	Eh
Nuclear Repulsion	3819.98628382	Eh
Electronic Energy	-6099.54297470	Eh
One Electron Energy	-10722.74672648	Eh
Two Electron Energy	4623.20375178	Eh
Potential Energy	-4552.00810243	Eh
Kinetic Energy	2272.45141155	Eh
Virial Ratio	2.00312670
Dispersion correction	-0.037600488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.70714	-44.01132	1.69582
y	1.55873	-1.77299	-0.21426
z	2.93277	-4.21370	-1.28093
μ [Debye]			5.42928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55669088	Eh
Final Single Point Energy	-2279.59429137
CPCM Dielectric	-0.03619198	Eh
Nuclear Repulsion	3819.98628382	Eh
Dispersion correction	-0.037600488	Eh

Report data

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