Cycloprothrin_CONF35_gas

Title:	Cycloprothrin_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454815
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_CONF35_gas
Cl	-4.039810	-2.585824	0.994041
Cl	-5.345572	-0.148988	0.085129
O	-2.439623	1.334464	0.029695
O	-2.633886	1.101289	-2.197806
O	2.441403	-2.395776	0.581388
O	2.600360	0.834266	-1.271764
N	-2.895417	4.306131	1.476863
C	-2.783818	-0.819321	-0.769640
C	-4.074471	-1.317092	-0.199649
C	-3.720917	-1.642035	-1.605598
C	-1.450588	-1.337202	-0.344034
C	-2.651889	0.640627	-1.095130
C	-0.576630	-1.849192	-1.298884
C	-0.995747	-1.182342	0.957684
C	0.714011	-2.202647	-0.963308
C	0.296164	-1.537865	1.310308
C	-1.716969	2.560384	-0.065676
C	1.164609	-2.044265	0.346652
C	-0.289501	2.279817	0.337904
C	-2.384778	3.527994	0.804259
C	0.562303	1.759761	-0.626104
C	0.143396	2.424877	1.649200
C	2.966594	-2.253480	1.886066
C	1.849221	1.371587	-0.279291
C	1.433139	2.044914	1.981665
C	2.290919	1.513494	1.031782
C	4.415737	-2.678436	1.858927
C	3.963866	0.800579	-1.163871
C	4.701653	1.965209	-0.993237
C	4.596074	-0.426206	-1.288438
C	6.084451	1.890859	-0.939565
C	5.981884	-0.484755	-1.246954
C	6.730017	0.668399	-1.065679
H	-3.433707	-2.663685	-1.818946
H	-4.273792	-1.147320	-2.394156
H	-0.907218	-1.959215	-2.324411
H	-1.649613	-0.770617	1.714239
H	1.389554	-2.593774	-1.712417
H	0.611138	-1.395757	2.334116
H	-1.759048	2.948286	-1.088121
H	0.236867	1.640312	-1.652447
H	-0.512092	2.834767	2.406293
H	2.881758	-1.212490	2.219738
H	2.400195	-2.871804	2.593122
H	1.779473	2.160847	3.000099
H	3.293760	1.220265	1.312757
H	4.838849	-2.607239	2.860767
H	5.002286	-2.038839	1.199881
H	4.518969	-3.710310	1.524536
H	4.200684	2.921426	-0.908282
H	4.005027	-1.322740	-1.414299
H	6.660076	2.797360	-0.807035
H	6.476293	-1.441804	-1.351766
H	7.809694	0.617072	-1.028922

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	1.742348
Cl2	C9	1.749647
O3	C17	1.426255
O3	C12	1.338543
O4	C12	1.195169
O5	C18	1.344940
O5	C23	1.413598
O6	C28	1.368183
O6	C24	1.355701
N7	C20	1.148323
C8	C11	1.492261
C8	C9	1.496145
C8	C10	1.501279
C8	C12	1.501598
C9	C10	1.485692
C10	H35	1.082699
C10	H34	1.082486
C11	C14	1.387563
C11	C13	1.392004
C13	H36	1.083097
C13	C15	1.379600
C14	H37	1.081404
C14	C16	1.385559
C15	C18	1.394317
C15	H38	1.081898
C16	C18	1.392577
C16	H39	1.080549
C17	H40	1.094364
C17	C20	1.462541
C17	C19	1.509722
C19	C22	1.388503
C19	C21	1.387566
C21	H41	1.083308
C21	C24	1.388206
C22	H42	1.082065
C22	C25	1.385042
C23	C27	1.510410
C23	H43	1.096446
C23	H44	1.096841
C24	C26	1.390736
C25	H45	1.081941
C25	C26	1.385811
C26	H46	1.081952
C27	H48	1.089709
C27	H47	1.089851
C27	H49	1.089605
C28	C29	1.389176
C28	C30	1.385715
C29	C31	1.385835
C29	H50	1.082838
C30	C32	1.387666
C30	H51	1.081180
C31	H52	1.081967
C31	C33	1.388189
C32	H53	1.082298
C32	C33	1.386480
C33	H54	1.081521

Total SCF energy

	Value	Units
Total Energy	-2279.52708042	Eh
Nuclear Repulsion	3797.03015148	Eh
Electronic Energy	-6076.55723190	Eh
One Electron Energy	-10675.70530024	Eh
Two Electron Energy	4599.14806835	Eh
Potential Energy	-4552.05003745	Eh
Kinetic Energy	2272.52295703	Eh
Virial Ratio	2.00308209
Dispersion correction	-0.038198977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.54841	-51.09013	2.45827
y	-4.81004	3.65338	-1.15666
z	3.01668	-2.86453	0.15215
μ [Debye]			6.91636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.52708042	Eh
Final Single Point Energy	-2279.56527939
Nuclear Repulsion	3797.03015148	Eh
Dispersion correction	-0.038198977	Eh

Report data

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