Cycloprothrin_CONF36_octanol

Title:	Cycloprothrin_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454844
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_CONF36_octanol
Cl	-3.811004	-2.935742	0.146529
Cl	-5.000126	-0.295980	0.116189
O	-1.538223	1.041827	0.514016
O	-2.778620	1.596967	-1.256463
O	2.325322	-3.684561	0.197938
O	3.258204	3.007149	-0.792044
N	-0.610944	2.456491	3.336970
C	-2.362558	-0.720720	-0.785732
C	-3.727394	-1.322567	-0.516516
C	-3.276159	-1.145939	-1.909160
C	-1.131875	-1.508816	-0.486472
C	-2.265370	0.762106	-0.565044
C	-0.287514	-1.899636	-1.521601
C	-0.788178	-1.853185	0.814428
C	0.862702	-2.622458	-1.267456
C	0.361419	-2.579768	1.086737
C	-1.361117	2.422209	0.835604
C	1.194803	-2.974796	0.041331
C	-0.332610	3.084680	-0.048030
C	-0.947453	2.425969	2.239862
C	0.998702	2.681586	0.017534
C	-0.735145	4.073131	-0.932563
C	2.768314	-4.007194	1.510807
C	1.927827	3.284231	-0.818493
C	0.206880	4.665738	-1.762194
C	1.531509	4.272881	-1.714991
C	4.078306	-4.745067	1.390932
C	3.735321	1.835071	-0.262786
C	3.342166	0.601916	-0.766147
C	4.691222	1.925330	0.737436
C	3.925822	-0.549605	-0.258806
C	5.269435	0.765011	1.233441
C	4.888716	-0.474541	0.739526
H	-3.004128	-2.036982	-2.460616
H	-3.750277	-0.375016	-2.502993
H	-0.529000	-1.638660	-2.544918
H	-1.423591	-1.562139	1.641255
H	1.510141	-2.921852	-2.082401
H	0.585797	-2.831845	2.114122
H	-2.312882	2.959027	0.774035
H	1.303650	1.917288	0.723461
H	-1.771715	4.380325	-0.975027
H	2.895804	-3.093987	2.102034
H	2.024670	-4.631076	2.018191
H	-0.095863	5.436847	-2.458060
H	2.266544	4.734581	-2.362395
H	4.438373	-5.005652	2.386299
H	4.842356	-4.132142	0.910701
H	3.968011	-5.670033	0.823887
H	2.601018	0.537701	-1.553622
H	4.987509	2.896073	1.114748
H	3.637707	-1.511488	-0.659525
H	6.019757	0.834905	2.010380
H	5.344887	-1.377527	1.124103

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	1.746125
Cl2	C9	1.753295
O3	C17	1.428370
O3	C12	1.330923
O4	C12	1.199366
O5	C18	1.344011
O5	C23	1.422659
O6	C28	1.371686
O6	C24	1.359182
N7	C20	1.147962
C8	C9	1.515742
C8	C10	1.509162
C8	C11	1.491721
C8	C12	1.502305
C9	C10	1.474540
C10	H35	1.082473
C10	H34	1.082618
C11	C14	1.388905
C11	C13	1.391825
C13	H36	1.083329
C13	C15	1.382049
C14	C16	1.386956
C14	H37	1.082636
C15	C18	1.395477
C15	H38	1.083028
C16	H39	1.081392
C16	C18	1.394077
C17	C19	1.509140
C17	C20	1.463924
C17	H40	1.094450
C19	C21	1.392543
C19	C22	1.386170
C21	H41	1.084194
C21	C24	1.387586
C22	C25	1.388122
C22	H42	1.081965
C23	C27	1.508279
C23	H43	1.095331
C23	H44	1.095296
C24	C26	1.392194
C25	H45	1.081893
C25	C26	1.382464
C26	H46	1.082855
C27	H48	1.090904
C27	H47	1.090096
C27	H49	1.090535
C28	C30	1.386484
C28	C29	1.388746
C29	H50	1.083301
C29	C31	1.387101
C30	H51	1.082817
C30	C32	1.388053
C31	C33	1.389052
C31	H52	1.081113
C32	C33	1.387584
C32	H53	1.082360
C33	H54	1.082301

Solvation input


CPCM Dielectric	-0.03462746Eh
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	-2279.56065018	Eh
Nuclear Repulsion	3719.41768682	Eh
Electronic Energy	-5998.97833701	Eh
One Electron Energy	-10521.31305656	Eh
Two Electron Energy	4522.33471956	Eh
Potential Energy	-4551.99577555	Eh
Kinetic Energy	2272.43512537	Eh
Virial Ratio	2.00313563
Dispersion correction	-0.033215506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.15843	-42.19767	0.96075
y	-8.42745	7.61295	-0.81450
z	-0.18961	-0.80262	-0.99223
μ [Debye]			4.07559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.56065018	Eh
Final Single Point Energy	-2279.59386569
CPCM Dielectric	-0.03462746	Eh
Nuclear Repulsion	3719.41768682	Eh
Dispersion correction	-0.033215506	Eh

Report data

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