Cycloprothrin_CONF14_octanol

Title:	Cycloprothrin_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454827
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_CONF14_octanol
Cl	-3.540477	-2.864786	0.389030
Cl	-4.796660	-0.317134	-0.224813
O	-2.043266	1.162924	0.314082
O	-1.988301	1.361911	-1.913495
O	2.714425	-3.188768	0.729308
O	2.926603	1.987121	0.712154
N	-2.725943	3.071345	2.911678
C	-2.130581	-0.817565	-0.903662
C	-3.470739	-1.412244	-0.574177
C	-2.965709	-1.477357	-1.965759
C	-0.863898	-1.454093	-0.430825
C	-2.057559	0.682153	-0.930102
C	0.003428	-2.045209	-1.345908
C	-0.503174	-1.442599	0.911203
C	1.190087	-2.619128	-0.933417
C	0.692597	-2.001381	1.338803
C	-1.933220	2.567750	0.473394
C	1.548487	-2.601661	0.415625
C	-0.521575	3.077017	0.284799
C	-2.383345	2.829577	1.842447
C	0.566113	2.265263	0.572535
C	-0.330115	4.387013	-0.135828
C	3.173863	-3.151093	2.074489
C	1.845619	2.775266	0.416105
C	0.956105	4.887852	-0.261880
C	2.053516	4.081845	0.004827
C	4.494250	-3.877375	2.136588
C	3.314072	1.031228	-0.183014
C	2.811658	0.943283	-1.475646
C	4.284072	0.136669	0.258757
C	3.293139	-0.046251	-2.323600
C	4.753999	-0.841802	-0.601916
C	4.261893	-0.941510	-1.897469
H	-2.639091	-2.441193	-2.335400
H	-3.449672	-0.854183	-2.707720
H	-0.251115	-2.064301	-2.398372
H	-1.157177	-0.998896	1.650624
H	1.849671	-3.083753	-1.655197
H	0.931174	-1.968657	2.392916
H	-2.615861	3.094414	-0.202623
H	0.438853	1.244748	0.913620
H	-1.182771	5.015273	-0.361453
H	3.288984	-2.112930	2.404261
H	2.446459	-3.631495	2.737440
H	1.107056	5.909169	-0.585194
H	3.060749	4.463245	-0.105848
H	5.243947	-3.406724	1.499529
H	4.392038	-4.921283	1.837873
H	4.868512	-3.859614	3.160174
H	2.059053	1.631777	-1.836936
H	4.671802	0.217086	1.266838
H	2.898005	-0.110788	-3.329375
H	5.511563	-1.532431	-0.254252
H	4.629422	-1.709520	-2.565112

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	1.744279
Cl2	C9	1.754818
O3	C17	1.418107
O3	C12	1.333919
O4	C12	1.197468
O5	C18	1.342573
O5	C23	1.421976
O6	C24	1.370162
O6	C28	1.365719
N7	C20	1.148512
C8	C9	1.502740
C8	C10	1.503600
C8	C11	1.494399
C8	C12	1.501727
C9	C10	1.481822
C10	H35	1.083085
C10	H34	1.082725
C11	C14	1.389710
C11	C13	1.392498
C13	H36	1.082976
C13	C15	1.381192
C14	C16	1.387425
C14	H37	1.082283
C15	C18	1.395948
C15	H38	1.082540
C16	H39	1.081270
C16	C18	1.394683
C17	C19	1.512502
C17	C20	1.464743
C17	H40	1.095615
C19	C21	1.387372
C19	C22	1.389127
C21	H41	1.083506
C21	C24	1.386257
C22	H42	1.082885
C22	C25	1.386034
C23	H43	1.095347
C23	H44	1.095174
C23	C27	1.508232
C24	C26	1.385467
C25	H45	1.081853
C25	C26	1.387476
C26	H46	1.082697
C27	H47	1.090597
C27	H48	1.090606
C27	H49	1.090007
C28	C29	1.389623
C28	C30	1.391509
C29	C31	1.389254
C29	H50	1.082113
C30	H51	1.083065
C30	C32	1.385278
C31	C33	1.386204
C31	H52	1.082534
C32	C33	1.389449
C32	H53	1.082470
C33	H54	1.081972

Solvation input


CPCM Dielectric	-0.03743552Eh
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	-2279.55967923	Eh
Nuclear Repulsion	3804.98066693	Eh
Electronic Energy	-6084.54034616	Eh
One Electron Energy	-10692.53275641	Eh
Two Electron Energy	4607.99241025	Eh
Potential Energy	-4551.99863182	Eh
Kinetic Energy	2272.43895259	Eh
Virial Ratio	2.00313352
Dispersion correction	-0.036830036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.29456	-43.81289	1.48167
y	-6.10598	5.67692	-0.42905
z	-0.82023	-0.33644	-1.15667
μ [Debye]			4.90068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55967923	Eh
Final Single Point Energy	-2279.59650927
CPCM Dielectric	-0.03743552	Eh
Nuclear Repulsion	3804.98066693	Eh
Dispersion correction	-0.036830036	Eh

Report data

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