Cycloprothrin_CONF28_octanol

Title:	Cycloprothrin_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454839
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_CONF28_octanol
Cl	-2.947893	-3.124877	-1.036407
Cl	-4.155301	-0.602445	-1.775551
O	-1.638253	1.004521	0.631306
O	-1.800859	1.563838	-1.524155
O	2.071378	-3.154358	2.742733
O	3.080706	2.378016	-0.271834
N	-2.015584	2.363207	3.603315
C	-1.472972	-0.741936	-0.912075
C	-2.655895	-1.471568	-1.517306
C	-1.485213	-1.169779	-2.360526
C	-0.578275	-1.434091	0.061428
C	-1.662271	0.729587	-0.674573
C	0.766089	-1.623084	-0.246398
C	-1.035253	-1.840588	1.308286
C	1.631067	-2.199310	0.665305
C	-0.182020	-2.425393	2.232073
C	-1.654635	2.368111	1.015681
C	1.164438	-2.606334	1.915901
C	-0.364672	3.089900	0.679806
C	-1.860722	2.346278	2.465816
C	0.793426	2.375981	0.420471
C	-0.361650	4.478843	0.632122
C	1.659915	-3.586533	4.033921
C	1.940456	3.062287	0.045929
C	0.809728	5.149695	0.319609
C	1.964531	4.446142	0.005597
C	2.861057	-4.166223	4.737166
C	3.012840	1.396554	-1.224236
C	2.095945	1.426292	-2.269936
C	3.941701	0.368914	-1.128783
C	2.118711	0.414238	-3.219404
C	3.956956	-0.630188	-2.091010
C	3.044615	-0.616666	-3.137683
H	-0.840459	-1.995028	-2.635338
H	-1.588455	-0.404368	-3.119307
H	1.150185	-1.314251	-1.211384
H	-2.074304	-1.702532	1.579640
H	2.675363	-2.337041	0.412822
H	-0.584062	-2.728177	3.189099
H	-2.503406	2.895609	0.566358
H	0.820643	1.294545	0.483986
H	-1.269607	5.033919	0.833887
H	1.254106	-2.743440	4.602971
H	0.869623	-4.339866	3.947589
H	0.818011	6.230995	0.287686
H	2.870494	4.966640	-0.277785
H	3.654579	-3.427221	4.852991
H	3.262642	-5.027595	4.202467
H	2.568957	-4.499557	5.733179
H	1.372014	2.226210	-2.359488
H	4.648831	0.355103	-0.308668
H	1.404350	0.440664	-4.032499
H	4.683834	-1.428584	-2.013532
H	3.054688	-1.401591	-3.882347

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	1.746413
Cl2	C9	1.752222
O3	C12	1.334723
O3	C17	1.416824
O4	C12	1.198737
O5	C23	1.422408
O5	C18	1.344069
O6	C24	1.367249
O6	C28	1.369286
N7	C20	1.148117
C8	C12	1.502538
C8	C11	1.492404
C8	C10	1.510367
C8	C9	1.515907
C9	C10	1.473972
C10	H35	1.082710
C10	H34	1.082712
C11	C13	1.392045
C11	C14	1.388785
C13	C15	1.382543
C13	H36	1.083562
C14	H37	1.082737
C14	C16	1.386862
C15	H38	1.083177
C15	C18	1.395493
C16	H39	1.081302
C16	C18	1.394867
C17	C20	1.464869
C17	C19	1.515848
C17	H40	1.095700
C19	C22	1.389765
C19	C21	1.384964
C21	H41	1.083641
C21	C24	1.388155
C22	H42	1.083146
C22	C25	1.385580
C23	H44	1.095228
C23	C27	1.507759
C23	H43	1.095128
C24	C26	1.384652
C25	H45	1.081803
C25	C26	1.388222
C26	H46	1.082586
C27	H47	1.090512
C27	H48	1.090475
C27	H49	1.090172
C28	C30	1.388502
C28	C29	1.391068
C29	C31	1.387898
C29	H50	1.082573
C30	C32	1.387198
C30	H51	1.082965
C31	C33	1.388070
C31	H52	1.082651
C32	C33	1.388551
C32	H53	1.082493
C33	H54	1.082004

Solvation input


CPCM Dielectric	-0.03505233Eh
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	-2279.55864166	Eh
Nuclear Repulsion	3784.24666693	Eh
Electronic Energy	-6063.80530858	Eh
One Electron Energy	-10650.76880618	Eh
Two Electron Energy	4586.96349760	Eh
Potential Energy	-4551.98719105	Eh
Kinetic Energy	2272.42854940	Eh
Virial Ratio	2.00313765
Dispersion correction	-0.035277066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.33709	-33.48388	0.85321
y	-4.44256	4.13698	-0.30558
z	13.71299	-14.42735	-0.71436
μ [Debye]			2.93318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55864166	Eh
Final Single Point Energy	-2279.59391872
CPCM Dielectric	-0.03505233	Eh
Nuclear Repulsion	3784.24666693	Eh
Dispersion correction	-0.035277066	Eh

Report data

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