Cycloprothrin_CONF23_gas

Title:	Cycloprothrin_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454807
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_CONF23_gas
Cl	-3.804773	-2.988244	-0.091339
Cl	-5.114453	-0.425929	-0.500315
O	-2.223297	1.101391	0.490776
O	-2.433403	1.550493	-1.691616
O	2.534543	-2.723413	0.959657
O	2.816860	1.131497	0.635045
N	-2.138356	2.829356	3.313706
C	-2.376400	-0.734165	-0.936125
C	-3.711264	-1.416749	-0.836335
C	-3.056506	-1.285058	-2.159193
C	-1.126856	-1.351297	-0.405554
C	-2.369176	0.762666	-0.796195
C	-0.043849	-1.556258	-1.255253
C	-0.965555	-1.622588	0.945830
C	1.166238	-2.013271	-0.773168
C	0.243152	-2.081841	1.445422
C	-1.854682	2.448519	0.745325
C	1.326186	-2.275441	0.587784
C	-0.426439	2.714769	0.328842
C	-2.022447	2.641111	2.186768
C	0.565095	1.798629	0.659885
C	-0.117613	3.850901	-0.400190
C	2.836831	-2.907918	2.328706
C	1.869022	2.035048	0.260263
C	1.195894	4.083573	-0.781518
C	2.194086	3.183172	-0.454924
C	3.118202	-1.606213	3.053633
C	3.727509	0.690791	-0.280544
C	3.406027	0.494861	-1.618184
C	5.000138	0.395175	0.186475
C	4.370489	-0.000379	-2.482351
C	5.950054	-0.110624	-0.686593
C	5.643055	-0.308027	-2.024534
H	-2.643496	-2.185177	-2.595956
H	-3.478905	-0.583018	-2.866452
H	-0.145645	-1.344685	-2.313044
H	-1.787512	-1.466352	1.631643
H	2.005985	-2.164540	-1.438151
H	0.319161	-2.279259	2.505625
H	-2.528245	3.141011	0.229712
H	0.339945	0.895174	1.214016
H	-0.896145	4.549024	-0.679004
H	2.048320	-3.479126	2.830895
H	3.728000	-3.535634	2.334861
H	1.443591	4.972815	-1.345052
H	3.217139	3.368143	-0.755777
H	2.261924	-0.933011	3.059210
H	3.950224	-1.080090	2.588533
H	3.385936	-1.813927	4.090066
H	2.411960	0.718390	-1.982991
H	5.238526	0.564186	1.228527
H	4.118768	-0.151622	-3.523913
H	6.940151	-0.342763	-0.317186
H	6.388552	-0.697055	-2.704391

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	1.741654
Cl2	C9	1.750307
O3	C17	1.419657
O3	C12	1.338772
O4	C12	1.194393
O5	C23	1.414113
O5	C18	1.341304
O6	C28	1.364480
O6	C24	1.362080
N7	C20	1.148416
C8	C9	1.502578
C8	C10	1.503969
C8	C11	1.491213
C8	C12	1.503375
C9	C10	1.481892
C10	H35	1.082357
C10	H34	1.082383
C11	C14	1.387752
C11	C13	1.391726
C13	C15	1.380427
C13	H36	1.083535
C14	C16	1.386174
C14	H37	1.081833
C15	C18	1.395173
C15	H38	1.081785
C16	H39	1.081102
C16	C18	1.394986
C17	C19	1.511365
C17	C20	1.463897
C17	H40	1.095029
C19	C21	1.389979
C19	C22	1.384795
C21	H41	1.083506
C21	C24	1.384131
C22	C25	1.387389
C22	H42	1.082232
C23	C27	1.516286
C23	H43	1.095546
C23	H44	1.090068
C24	C26	1.391168
C25	C26	1.383392
C25	H45	1.081515
C26	H46	1.082296
C27	H49	1.090422
C27	H47	1.089240
C27	H48	1.088753
C28	C30	1.387473
C28	C29	1.389611
C29	C31	1.386447
C29	H50	1.082229
C30	H51	1.082250
C30	C32	1.385792
C31	H52	1.082169
C31	C33	1.386964
C32	C33	1.386832
C32	H53	1.081962
C33	H54	1.081348

Total SCF energy

	Value	Units
Total Energy	-2279.52694993	Eh
Nuclear Repulsion	3812.27828751	Eh
Electronic Energy	-6091.80523745	Eh
One Electron Energy	-10706.46895671	Eh
Two Electron Energy	4614.66371926	Eh
Potential Energy	-4552.05538467	Eh
Kinetic Energy	2272.52843474	Eh
Virial Ratio	2.00307962
Dispersion correction	-0.037237810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.17310	-44.56329	1.60981
y	0.94447	-1.33846	-0.39399
z	2.11400	-3.13767	-1.02367
μ [Debye]			4.95136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.52694993	Eh
Final Single Point Energy	-2279.56418774
Nuclear Repulsion	3812.27828751	Eh
Dispersion correction	-0.037237810	Eh

Report data

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