Cycloprothrin_CONF36_gas

Title:	Cycloprothrin_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454816
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_gas
Cl	-3.819283	-2.925381	0.203471
Cl	-5.004301	-0.281534	0.189221
O	-1.549089	1.041797	0.505831
O	-2.804107	1.593341	-1.259126
O	2.312120	-3.680318	0.136228
O	3.289935	2.999991	-0.710528
N	-0.679302	2.497933	3.332544
C	-2.394589	-0.723021	-0.773337
C	-3.754710	-1.316403	-0.463577
C	-3.338559	-1.149037	-1.870649
C	-1.161389	-1.514114	-0.497441
C	-2.287784	0.763211	-0.569713
C	-0.343689	-1.925205	-1.544600
C	-0.787156	-1.840356	0.798292
C	0.809434	-2.648105	-1.308820
C	0.365865	-2.564866	1.052726
C	-1.361596	2.421360	0.812004
C	1.173541	-2.977484	-0.004263
C	-0.318087	3.063131	-0.068616
C	-0.975243	2.450647	2.224150
C	1.014385	2.679456	0.045499
C	-0.705306	4.015824	-0.997004
C	2.801845	-3.941238	1.437321
C	1.961768	3.265228	-0.781978
C	0.253197	4.597607	-1.813720
C	1.579806	4.224792	-1.715054
C	4.130246	-4.647936	1.304820
C	3.752831	1.823123	-0.188647
C	3.344469	0.593768	-0.688868
C	4.709424	1.898928	0.811923
C	3.913361	-0.564571	-0.183415
C	5.272557	0.732882	1.307598
C	4.877354	-0.500688	0.812828
H	-3.091517	-2.047668	-2.420797
H	-3.817533	-0.370107	-2.449301
H	-0.610123	-1.677292	-2.564915
H	-1.403112	-1.533231	1.632941
H	1.437260	-2.967604	-2.130490
H	0.614709	-2.799593	2.077997
H	-2.308284	2.962087	0.712848
H	1.309315	1.942702	0.783410
H	-1.746026	4.293677	-1.092031
H	2.922797	-3.003650	1.993092
H	2.093741	-4.566029	1.994485
H	-0.038937	5.342456	-2.541395
H	2.332037	4.674195	-2.349812
H	4.530750	-4.868189	2.293956
H	4.857308	-4.030135	0.777631
H	4.027879	-5.589279	0.766354
H	2.596562	0.536900	-1.469582
H	5.013496	2.867147	1.187144
H	3.607122	-1.522569	-0.579401
H	6.022364	0.793174	2.085182
H	5.323391	-1.409147	1.195965

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	1.742967
Cl2	C9	1.748879
O3	C17	1.425514
O3	C12	1.334195
O4	C12	1.196242
O5	C18	1.345390
O5	C23	1.414480
O6	C28	1.368083
O6	C24	1.356276
N7	C20	1.148196
C8	C11	1.490882
C8	C10	1.508861
C8	C9	1.515910
C8	C12	1.503913
C9	C10	1.476836
C10	H35	1.082121
C10	H34	1.082234
C11	C14	1.387591
C11	C13	1.390745
C13	H36	1.083278
C13	C15	1.381256
C14	C16	1.385319
C14	H37	1.081835
C15	C18	1.393891
C15	H38	1.082306
C16	H39	1.080833
C16	C18	1.392774
C17	C19	1.508732
C17	C20	1.464337
C17	H40	1.094731
C19	C21	1.391298
C19	C22	1.385448
C21	H41	1.083653
C21	C24	1.387581
C22	C25	1.387164
C22	H42	1.081356
C23	C27	1.510506
C23	H43	1.096623
C23	H44	1.096452
C24	C26	1.391865
C25	H45	1.081505
C25	C26	1.381527
C26	H46	1.082004
C27	H48	1.090058
C27	H47	1.089635
C27	H49	1.089289
C28	C30	1.386347
C28	C29	1.388630
C29	H50	1.082642
C29	C31	1.385955
C30	H51	1.081988
C30	C32	1.386534
C31	C33	1.387755
C31	H52	1.080901
C32	C33	1.386607
C32	H53	1.081888
C33	H54	1.082146

Total SCF energy

	Value	Units
Total Energy	-2279.53142607	Eh
Nuclear Repulsion	3723.10022113	Eh
Electronic Energy	-6002.63164720	Eh
One Electron Energy	-10528.06617105	Eh
Two Electron Energy	4525.43452385	Eh
Potential Energy	-4552.04168552	Eh
Kinetic Energy	2272.51025945	Eh
Virial Ratio	2.00308961
Dispersion correction	-0.033372377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.37069	-42.45572	0.91497
y	-8.32477	7.59603	-0.72874
z	-0.79196	-0.05885	-0.85082
μ [Debye]			3.67650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.53142607	Eh
Final Single Point Energy	-2279.56479845
Nuclear Repulsion	3723.10022113	Eh
Dispersion correction	-0.033372377	Eh

Report data

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