Cycloprothrin_CONF11_octanol

Title:	Cycloprothrin_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454825
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_CONF11_octanol
Cl	-3.566473	-2.863415	0.324253
Cl	-4.772943	-0.311937	-0.368343
O	-2.011862	1.141624	0.299996
O	-1.912619	1.348132	-1.926626
O	2.735778	-3.072278	0.948480
O	2.971420	1.891033	0.640424
N	-2.752016	3.020413	2.899157
C	-2.084246	-0.833219	-0.919138
C	-3.439812	-1.419786	-0.645890
C	-2.871893	-1.499935	-2.012479
C	-0.839716	-1.462072	-0.383669
C	-2.003705	0.666223	-0.946648
C	0.097692	-2.004778	-1.258647
C	-0.559206	-1.468699	0.977255
C	1.279086	-2.544323	-0.788694
C	0.629623	-1.992916	1.462579
C	-1.892610	2.541640	0.478093
C	1.561314	-2.536079	0.578245
C	-0.471142	3.045384	0.345020
C	-2.383117	2.790468	1.836367
C	0.608523	2.197734	0.541897
C	-0.267657	4.392567	0.069669
C	3.135613	-2.990174	2.311118
C	1.893321	2.712152	0.440512
C	1.022083	4.894087	0.002743
C	2.112834	4.054168	0.178622
C	4.514595	-3.589104	2.431311
C	3.292128	0.974102	-0.320325
C	2.771466	1.002558	-1.608792
C	4.218001	0.002808	0.044309
C	3.192029	0.052393	-2.530278
C	4.628971	-0.934919	-0.889296
C	4.120361	-0.916532	-2.181585
H	-2.530053	-2.468453	-2.355479
H	-3.319896	-0.884085	-2.782554
H	-0.094407	-2.007330	-2.324641
H	-1.269473	-1.061660	1.685080
H	1.996296	-2.967922	-1.479702
H	0.805414	-1.974964	2.529285
H	-2.548132	3.083872	-0.212505
H	0.473432	1.146642	0.769032
H	-1.114773	5.049151	-0.086173
H	3.141260	-1.945725	2.640509
H	2.428678	-3.534302	2.946224
H	1.182197	5.944167	-0.203062
H	3.123630	4.436423	0.112692
H	4.832310	-3.554085	3.473421
H	5.247504	-3.037870	1.841004
H	4.527878	-4.632461	2.114529
H	2.052288	1.753081	-1.909649
H	4.616362	-0.009952	1.051418
H	2.782939	0.078354	-3.532199
H	5.350436	-1.688375	-0.600820
H	4.439720	-1.653684	-2.906312

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	1.743928
Cl2	C9	1.755449
O3	C17	1.416328
O3	C12	1.334239
O4	C12	1.197353
O5	C18	1.343112
O5	C23	1.422460
O6	C24	1.369854
O6	C28	1.366256
N7	C20	1.148252
C8	C9	1.502093
C8	C10	1.503427
C8	C11	1.493666
C8	C12	1.501856
C9	C10	1.482067
C10	H35	1.083048
C10	H34	1.082835
C11	C14	1.389548
C11	C13	1.392426
C13	H36	1.083167
C13	C15	1.381179
C14	C16	1.386960
C14	H37	1.082209
C15	C18	1.395795
C15	H38	1.082275
C16	H39	1.081243
C16	C18	1.394676
C17	C19	1.513948
C17	C20	1.465408
C17	H40	1.095742
C19	C21	1.386704
C19	C22	1.390009
C21	H41	1.083805
C21	C24	1.387664
C22	H42	1.083049
C22	C25	1.385435
C23	C27	1.508229
C23	H43	1.095173
C23	H44	1.095076
C24	C26	1.384839
C25	H45	1.081971
C25	C26	1.387853
C26	H46	1.082670
C27	H48	1.090631
C27	H47	1.090029
C27	H49	1.090468
C28	C30	1.390543
C28	C29	1.389981
C29	C31	1.388821
C29	H50	1.082135
C30	C32	1.385585
C30	H51	1.083108
C31	C33	1.386435
C31	H52	1.082531
C32	C33	1.388896
C32	H53	1.082324
C33	H54	1.081948

Solvation input


CPCM Dielectric	-0.03678290Eh
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	-2279.55933400	Eh
Nuclear Repulsion	3812.22837428	Eh
Electronic Energy	-6091.78770828	Eh
One Electron Energy	-10706.98833742	Eh
Two Electron Energy	4615.20062915	Eh
Potential Energy	-4552.00075634	Eh
Kinetic Energy	2272.44142234	Eh
Virial Ratio	2.00313228
Dispersion correction	-0.037059336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.16031	-43.66468	1.49563
y	-5.09947	4.71975	-0.37972
z	0.59398	-1.64438	-1.05040
μ [Debye]			4.74468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.559334	Eh
Final Single Point Energy	-2279.59639334
CPCM Dielectric	-0.0367829	Eh
Nuclear Repulsion	3812.22837428	Eh
Dispersion correction	-0.037059336	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License