Cycloprothrin_CONF27_gas

Title:	Cycloprothrin_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454811
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_CONF27_gas
Cl	-4.140100	-2.818994	0.356054
Cl	-5.379910	-0.201131	0.106908
O	-2.332514	1.185862	0.485300
O	-2.803242	1.584699	-1.668676
O	2.339215	-2.749434	0.112484
O	2.704082	0.724381	0.557562
N	-1.820397	3.003634	3.200234
C	-2.798777	-0.671302	-0.836717
C	-4.117446	-1.276454	-0.453445
C	-3.728945	-1.217215	-1.883616
C	-1.493958	-1.332679	-0.545054
C	-2.675771	0.824671	-0.755892
C	-0.610474	-1.589251	-1.588945
C	-1.075243	-1.583479	0.753746
C	0.658909	-2.072830	-1.345159
C	0.196253	-2.070568	1.014505
C	-1.786174	2.490118	0.639093
C	1.080880	-2.305818	-0.036427
C	-0.378619	2.542092	0.094608
C	-1.812973	2.762218	2.077498
C	0.562372	1.641834	0.570567
C	-0.046280	3.450263	-0.899530
C	2.877128	-2.870833	1.416487
C	1.847275	1.646936	0.046386
C	1.241872	3.453066	-1.407475
C	2.193908	2.556905	-0.946576
C	4.326037	-3.279054	1.293037
C	4.017832	0.742869	0.167246
C	4.443080	-0.130212	-0.821117
C	4.909747	1.602688	0.791039
C	5.782996	-0.145694	-1.181049
C	6.245498	1.581322	0.419911
C	6.685510	0.709117	-0.565719
H	-3.450808	-2.149805	-2.357267
H	-4.249204	-0.514658	-2.521879
H	-0.914095	-1.389846	-2.609368
H	-1.741691	-1.389222	1.583679
H	1.340288	-2.264900	-2.163733
H	0.482151	-2.251609	2.041088
H	-2.411867	3.236909	0.139920
H	0.310610	0.923985	1.341034
H	-0.788156	4.137718	-1.283355
H	2.793781	-1.916939	1.948763
H	2.319266	-3.621547	1.988926
H	1.511706	4.154889	-2.184898
H	3.190789	2.571428	-1.365688
H	4.904907	-2.525125	0.760836
H	4.426992	-4.229745	0.770311
H	4.759617	-3.394475	2.286001
H	3.733846	-0.800977	-1.286777
H	4.559717	2.276085	1.562837
H	6.120550	-0.830158	-1.947839
H	6.945034	2.247946	0.906566
H	7.728936	0.693195	-0.849926

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	1.742192
Cl2	C9	1.750466
O3	C17	1.422401
O3	C12	1.337476
O4	C12	1.194599
O5	C18	1.342526
O5	C23	1.415808
O6	C28	1.370630
O6	C24	1.358870
N7	C20	1.148422
C8	C11	1.491657
C8	C10	1.503074
C8	C9	1.500665
C8	C12	1.503196
C9	C10	1.483183
C10	H35	1.082421
C10	H34	1.082326
C11	C14	1.387481
C11	C13	1.391431
C13	H36	1.083149
C13	C15	1.380077
C14	C16	1.386345
C14	H37	1.081979
C15	C18	1.394676
C15	H38	1.082235
C16	C18	1.393688
C16	H39	1.080919
C17	H40	1.094697
C17	C20	1.464160
C17	C19	1.510091
C19	C22	1.386915
C19	C21	1.386530
C21	H41	1.082733
C21	C24	1.387720
C22	H42	1.081802
C22	C25	1.384685
C23	C27	1.510371
C23	H43	1.095526
C23	H44	1.096571
C24	C26	1.390745
C25	C26	1.386328
C25	H45	1.081551
C26	H46	1.081498
C27	H47	1.089375
C27	H49	1.089629
C27	H48	1.089609
C28	C30	1.387054
C28	C29	1.385629
C29	C31	1.387503
C29	H50	1.081563
C30	C32	1.386515
C30	H51	1.082431
C31	H52	1.081851
C31	C33	1.387034
C32	H53	1.081929
C32	C33	1.387739
C33	H54	1.081557

Total SCF energy

	Value	Units
Total Energy	-2279.52993460	Eh
Nuclear Repulsion	3767.08021282	Eh
Electronic Energy	-6046.61014742	Eh
One Electron Energy	-10616.19390184	Eh
Two Electron Energy	4569.58375442	Eh
Potential Energy	-4552.05432168	Eh
Kinetic Energy	2272.52438708	Eh
Virial Ratio	2.00308272
Dispersion correction	-0.036247527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.90173	-49.91972	1.98201
y	-2.71178	2.21073	-0.50104
z	-3.71993	2.57247	-1.14746
μ [Debye]			5.95892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.5299346	Eh
Final Single Point Energy	-2279.56618213
Nuclear Repulsion	3767.08021282	Eh
Dispersion correction	-0.036247527	Eh

Report data

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