Cycloprothrin_CONF5_gas

Title:	Cycloprothrin_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454820
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_CONF5_gas
Cl	-3.592920	-2.922034	0.438341
Cl	-5.052156	-0.420089	0.159525
O	-2.241789	1.195923	0.366322
O	-2.631251	1.483400	-1.822052
O	2.713967	-2.733118	-0.125158
O	2.812621	1.733681	1.043889
N	-2.348888	3.133862	3.042559
C	-2.492606	-0.734724	-0.907099
C	-3.740440	-1.419179	-0.428652
C	-3.433852	-1.387631	-1.880316
C	-1.138894	-1.309142	-0.653949
C	-2.485437	0.767239	-0.877009
C	-0.345433	-1.722226	-1.719423
C	-0.611082	-1.383267	0.627899
C	0.933174	-2.200229	-1.513208
C	0.673250	-1.853807	0.850342
C	-1.941745	2.577875	0.523047
C	1.460821	-2.270105	-0.222648
C	-0.512783	2.861671	0.130702
C	-2.176779	2.874324	1.937311
C	0.515911	2.167589	0.758547
C	-0.231312	3.766905	-0.878723
C	3.414742	-2.648677	1.102791
C	1.824932	2.396420	0.377310
C	1.087705	3.994808	-1.247040
C	2.119271	3.315546	-0.624912
C	3.150249	-3.836346	2.008274
C	3.736603	1.024953	0.331314
C	3.434208	0.399313	-0.871348
C	5.003312	0.907400	0.889022
C	4.413694	-0.343414	-1.512669
C	5.970214	0.160035	0.236174
C	5.683436	-0.465498	-0.969342
H	-3.117013	-2.316086	-2.337414
H	-4.039273	-0.750652	-2.512212
H	-0.730019	-1.661510	-2.730126
H	-1.208124	-1.076686	1.476532
H	1.542650	-2.519841	-2.348542
H	1.037556	-1.897874	1.866986
H	-2.624230	3.192930	-0.071931
H	0.310655	1.449424	1.542497
H	-1.034656	4.287690	-1.382799
H	4.468451	-2.614427	0.825481
H	3.197545	-1.702769	1.608856
H	1.312853	4.706972	-2.029149
H	3.147095	3.495248	-0.913062
H	3.410260	-4.770327	1.510921
H	2.107922	-3.903040	2.319799
H	3.760202	-3.755129	2.908532
H	2.442592	0.469668	-1.299260
H	5.221355	1.401255	1.826981
H	4.171806	-0.839891	-2.443016
H	6.957568	0.074325	0.670565
H	6.441014	-1.045814	-1.478346

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	1.741267
Cl2	C9	1.750638
O3	C17	1.422807
O3	C12	1.337537
O4	C12	1.194678
O5	C18	1.339500
O5	C23	1.416360
O6	C28	1.365211
O6	C24	1.363481
N7	C20	1.148283
C8	C12	1.502281
C8	C11	1.492172
C8	C10	1.503124
C8	C9	1.501493
C9	C10	1.484022
C10	H35	1.082391
C10	H34	1.082291
C11	C14	1.388241
C11	C13	1.391206
C13	H36	1.083104
C13	C15	1.380524
C14	C16	1.385784
C14	H37	1.081956
C15	H38	1.082310
C15	C18	1.396008
C16	H39	1.080845
C16	C18	1.394589
C17	C20	1.463990
C17	H40	1.094567
C17	C19	1.508777
C19	C22	1.384779
C19	C21	1.390737
C21	H41	1.082806
C21	C24	1.382476
C22	C25	1.388309
C22	H42	1.081976
C23	H43	1.090127
C23	C27	1.516711
C23	H44	1.094540
C24	C26	1.391358
C25	C26	1.382956
C25	H45	1.081464
C26	H46	1.082472
C27	H47	1.089627
C27	H48	1.089927
C27	H49	1.090460
C28	C30	1.389032
C28	C29	1.388979
C29	C31	1.386481
C29	H50	1.082294
C30	H51	1.082221
C30	C32	1.385520
C31	H52	1.081917
C31	C33	1.386490
C32	H53	1.082086
C32	C33	1.388093
C33	H54	1.081562

Total SCF energy

	Value	Units
Total Energy	-2279.52780082	Eh
Nuclear Repulsion	3801.42200524	Eh
Electronic Energy	-6080.94980606	Eh
One Electron Energy	-10684.61460712	Eh
Two Electron Energy	4603.66480106	Eh
Potential Energy	-4552.05447158	Eh
Kinetic Energy	2272.52667076	Eh
Virial Ratio	2.00308077
Dispersion correction	-0.037397796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.09807	-44.43475	1.66332
y	-5.00432	4.44310	-0.56123
z	-3.51811	2.28784	-1.23027
μ [Debye]			5.44869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.52780082	Eh
Final Single Point Energy	-2279.56519862
Nuclear Repulsion	3801.42200524	Eh
Dispersion correction	-0.037397796	Eh

Report data

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