Cycloprothrin_CONF29_octanol

Title:	Cycloprothrin_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454840
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_CONF29_octanol
Cl	-2.851309	-3.155586	-1.123174
Cl	-4.098014	-0.650473	-1.851643
O	-1.598883	0.988692	0.643819
O	-1.835529	1.554578	-1.503018
O	2.006105	-3.170608	2.829322
O	3.074211	2.443778	-0.379661
N	-1.992694	2.331173	3.620908
C	-1.435129	-0.745626	-0.913930
C	-2.585629	-1.487105	-1.567656
C	-1.397723	-1.147629	-2.370554
C	-0.564129	-1.442766	0.077237
C	-1.654871	0.719183	-0.662435
C	0.791573	-1.616142	-0.185837
C	-1.060956	-1.870035	1.301798
C	1.628605	-2.196214	0.749261
C	-0.236082	-2.458603	2.248296
C	-1.630759	2.349644	1.034153
C	1.122361	-2.622526	1.977921
C	-0.351308	3.089281	0.694145
C	-1.834902	2.320974	2.483769
C	0.800769	2.393157	0.367733
C	-0.353342	4.479149	0.714300
C	1.558312	-3.620143	4.102420
C	1.935736	3.100654	-0.006391
C	0.806653	5.168422	0.400235
C	1.953729	4.485634	0.019439
C	2.745235	-4.192167	4.836925
C	2.988264	1.437278	-1.304724
C	2.048645	1.439108	-2.330513
C	3.924269	0.416551	-1.207218
C	2.056051	0.406688	-3.257902
C	3.925073	-0.602943	-2.148237
C	2.989775	-0.617215	-3.174206
H	-0.729317	-1.953989	-2.643837
H	-1.495875	-0.368274	-3.115192
H	1.207026	-1.291617	-1.132542
H	-2.110361	-1.743998	1.536588
H	2.682600	-2.322014	0.533924
H	-0.668712	-2.777434	3.186716
H	-2.488198	2.868171	0.590361
H	0.833818	1.310137	0.382965
H	-1.255583	5.020664	0.971603
H	1.124567	-2.787845	4.666732
H	0.780631	-4.382198	3.984246
H	0.812160	6.250160	0.422762
H	2.850255	5.023043	-0.262358
H	3.175856	-5.040131	4.303434
H	2.427769	-4.542986	5.818820
H	3.523559	-3.443185	4.986254
H	1.318879	2.233714	-2.420675
H	4.649821	0.425350	-0.403209
H	1.325515	0.412076	-4.056707
H	4.658839	-1.394904	-2.070103
H	2.988815	-1.417503	-3.902470

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	1.746991
Cl2	C9	1.751545
O3	C17	1.416180
O3	C12	1.334942
O4	C12	1.198792
O5	C23	1.422455
O5	C18	1.343980
O6	C24	1.366361
O6	C28	1.369734
N7	C20	1.148080
C8	C10	1.511542
C8	C9	1.516839
C8	C11	1.492333
C8	C12	1.502399
C9	C10	1.473435
C10	H35	1.082365
C10	H34	1.082436
C11	C13	1.391832
C11	C14	1.388865
C13	C15	1.382575
C13	H36	1.083590
C14	H37	1.082711
C14	C16	1.386610
C15	H38	1.083098
C15	C18	1.395575
C16	H39	1.081413
C16	C18	1.394755
C17	C20	1.464200
C17	C19	1.516464
C17	H40	1.095912
C19	C22	1.390016
C19	C21	1.385069
C21	H41	1.083631
C21	C24	1.388766
C22	H42	1.083274
C22	C25	1.385396
C23	C27	1.508474
C23	H43	1.095127
C23	H44	1.095208
C24	C26	1.385338
C25	H45	1.081987
C25	C26	1.388160
C26	H46	1.082579
C27	H49	1.090441
C27	H47	1.090454
C27	H48	1.089943
C28	C30	1.388343
C28	C29	1.391090
C29	C31	1.387803
C29	H50	1.082629
C30	H51	1.083021
C30	C32	1.387402
C31	C33	1.388245
C31	H52	1.082498
C32	C33	1.388380
C32	H53	1.082460
C33	H54	1.082049

Solvation input


CPCM Dielectric	-0.03510596Eh
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	-2279.55868544	Eh
Nuclear Repulsion	3781.42136084	Eh
Electronic Energy	-6060.98004628	Eh
One Electron Energy	-10645.06428658	Eh
Two Electron Energy	4584.08424030	Eh
Potential Energy	-4551.98151271	Eh
Kinetic Energy	2272.42282727	Eh
Virial Ratio	2.00314020
Dispersion correction	-0.035194110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.50732	-32.64549	0.86183
y	-4.27065	3.95094	-0.31970
z	14.54295	-15.22891	-0.68595
μ [Debye]			2.91532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55868544	Eh
Final Single Point Energy	-2279.59387955
CPCM Dielectric	-0.03510596	Eh
Nuclear Repulsion	3781.42136084	Eh
Dispersion correction	-0.035194110	Eh

Report data

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