Cycloprothrin_CONF3_octanol

Title:	Cycloprothrin_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454841
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_CONF3_octanol
Cl	-3.627893	-3.006670	0.199127
Cl	-5.006421	-0.455672	0.165046
O	-1.815390	1.105565	0.652130
O	-2.801116	1.619280	-1.284095
O	2.600477	-3.183966	0.167418
O	2.750489	2.078712	-1.451283
N	-0.743204	2.612216	3.375172
C	-2.363084	-0.682652	-0.741730
C	-3.665695	-1.394559	-0.467321
C	-3.236250	-1.181415	-1.864127
C	-1.055651	-1.343642	-0.456501
C	-2.373924	0.801938	-0.519022
C	-0.163833	-1.586971	-1.497559
C	-0.678544	-1.690857	0.834140
C	1.059235	-2.185841	-1.262220
C	0.541888	-2.300142	1.086367
C	-1.554898	2.481757	0.896011
C	1.415905	-2.565919	0.032738
C	-0.482447	3.028063	-0.018787
C	-1.109553	2.540440	2.289301
C	0.651923	2.265611	-0.271486
C	-0.644158	4.279409	-0.592250
C	3.014054	-3.620334	1.455984
C	1.636471	2.780408	-1.102741
C	0.348385	4.777912	-1.423657
C	1.490035	4.037350	-1.678056
C	4.341232	-4.321365	1.309477
C	3.389757	1.244192	-0.577066
C	4.055252	0.162982	-1.141094
C	3.452033	1.477685	0.791185
C	4.792771	-0.685364	-0.329831
C	4.180598	0.609092	1.592111
C	4.855709	-0.470653	1.040543
H	-2.886484	-2.046859	-2.412523
H	-3.777474	-0.456613	-2.458896
H	-0.428573	-1.310513	-2.511047
H	-1.342692	-1.500739	1.667562
H	1.740089	-2.377158	-2.082301
H	0.786995	-2.567702	2.105063
H	-2.468584	3.078834	0.811174
H	0.763632	1.281652	0.169370
H	-1.538596	4.857547	-0.397957
H	3.102814	-2.765779	2.134869
H	2.271050	-4.304614	1.879398
H	0.231191	5.751590	-1.880523
H	2.264861	4.423409	-2.328338
H	4.263005	-5.195026	0.661506
H	4.678215	-4.662441	2.288438
H	5.107531	-3.658704	0.905691
H	4.003227	-0.002420	-2.210149
H	2.950674	2.326044	1.239249
H	5.318979	-1.519501	-0.775510
H	4.226175	0.791285	2.658111
H	5.430489	-1.134894	1.672638

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	1.744845
Cl2	C9	1.754692
O3	C12	1.332571
O3	C17	1.421703
O4	C12	1.198281
O5	C18	1.342882
O5	C23	1.421923
O6	C28	1.367239
O6	C24	1.361945
N7	C20	1.148251
C8	C12	1.501241
C8	C9	1.509605
C8	C10	1.506970
C8	C11	1.492530
C9	C10	1.476794
C10	H35	1.082595
C10	H34	1.082621
C11	C14	1.388712
C11	C13	1.392246
C13	H36	1.083362
C13	C15	1.382000
C14	C16	1.387192
C14	H37	1.082511
C15	H38	1.082911
C15	C18	1.395919
C16	H39	1.081391
C16	C18	1.394517
C17	C19	1.511773
C17	C20	1.463910
C17	H40	1.094770
C19	C22	1.385957
C19	C21	1.389959
C21	H41	1.083978
C21	C24	1.387565
C22	H42	1.082595
C22	C25	1.387402
C23	C27	1.508082
C23	H43	1.095001
C23	H44	1.095250
C24	C26	1.390084
C25	H45	1.081901
C25	C26	1.384383
C26	H46	1.082711
C27	H49	1.090586
C27	H48	1.090071
C27	H47	1.090536
C28	C30	1.389427
C28	C29	1.389254
C29	C31	1.386280
C29	H50	1.083025
C30	C32	1.388072
C30	H51	1.082513
C31	C33	1.388520
C31	H52	1.082270
C32	H53	1.082417
C32	C33	1.387750
C33	H54	1.082189

Solvation input


CPCM Dielectric	-0.03582591Eh
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	-2279.56002147	Eh
Nuclear Repulsion	3785.37089520	Eh
Electronic Energy	-6064.93091667	Eh
One Electron Energy	-10653.55325866	Eh
Two Electron Energy	4588.62234199	Eh
Potential Energy	-4552.00765632	Eh
Kinetic Energy	2272.44763485	Eh
Virial Ratio	2.00312984
Dispersion correction	-0.035770292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.38773	-43.44447	0.94326
y	-5.84799	5.30531	-0.54268
z	0.59310	-1.31193	-0.71883
μ [Debye]			3.31504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.56002147	Eh
Final Single Point Energy	-2279.59579176
CPCM Dielectric	-0.03582591	Eh
Nuclear Repulsion	3785.3708952	Eh
Dispersion correction	-0.035770292	Eh

Report data

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