Cycloprothrin_CONF16_gas

Title:	Cycloprothrin_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454803
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_CONF16_gas
Cl	-3.525939	-3.118289	-0.336152
Cl	-4.978104	-0.615503	-0.468585
O	-1.684779	1.027150	0.683416
O	-2.771222	1.593843	-1.185415
O	2.564849	-3.103327	1.063751
O	2.649802	2.410326	-1.599217
N	-0.864496	2.438839	3.550738
C	-2.180037	-0.708485	-0.795791
C	-3.497589	-1.455955	-0.863711
C	-2.789184	-1.123929	-2.114453
C	-0.955574	-1.387955	-0.283793
C	-2.269916	0.760805	-0.491489
C	0.156431	-1.540566	-1.106325
C	-0.863102	-1.810682	1.034059
C	1.323049	-2.107977	-0.633110
C	0.297891	-2.386321	1.523955
C	-1.530192	2.390424	1.023767
C	1.401788	-2.544452	0.688354
C	-0.462284	3.083446	0.204412
C	-1.160181	2.397297	2.441767
C	0.623224	2.367785	-0.282918
C	-0.575919	4.445736	-0.023831
C	2.718334	-3.544900	2.395639
C	1.598823	3.037155	-1.011529
C	0.411251	5.101909	-0.741383
C	1.499770	4.405292	-1.233959
C	4.100697	-4.138585	2.535566
C	3.280361	1.339589	-1.036194
C	3.845423	0.430317	-1.920089
C	3.436274	1.178531	0.334583
C	4.572067	-0.641794	-1.428592
C	4.151319	0.089890	0.810578
C	4.721701	-0.823179	-0.062236
H	-2.313820	-1.938735	-2.644678
H	-3.208160	-0.344948	-2.738108
H	0.115398	-1.203140	-2.135174
H	-1.706522	-1.690491	1.701162
H	2.185408	-2.212250	-1.276697
H	0.322002	-2.703045	2.557159
H	-2.478316	2.929009	0.915732
H	0.706873	1.301035	-0.110286
H	-1.431760	4.993279	0.350097
H	2.588874	-2.709376	3.094320
H	1.958965	-4.296771	2.641985
H	0.329754	6.164814	-0.923778
H	2.270590	4.907757	-1.802834
H	4.873089	-3.399091	2.325279
H	4.238860	-4.981028	1.858930
H	4.248720	-4.496612	3.553939
H	3.723887	0.578476	-2.985157
H	3.014899	1.892436	1.030189
H	5.017467	-1.343816	-2.121412
H	4.267809	-0.035478	1.878969
H	5.276740	-1.669170	0.317747

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	1.744270
Cl2	C9	1.747687
O3	C17	1.413595
O3	C12	1.339301
O4	C12	1.194485
O5	C18	1.343866
O5	C23	1.411549
O6	C28	1.364213
O6	C24	1.357516
N7	C20	1.148465
C8	C9	1.516334
C8	C10	1.510802
C8	C11	1.491017
C8	C12	1.503160
C9	C10	1.475274
C10	H35	1.082265
C10	H34	1.082136
C11	C14	1.387077
C11	C13	1.391547
C13	H36	1.083545
C13	C15	1.380900
C14	C16	1.385375
C14	H37	1.082049
C15	H38	1.081083
C15	C18	1.393907
C16	H39	1.080928
C16	C18	1.393493
C17	C19	1.513952
C17	H40	1.095757
C17	C20	1.465496
C19	C22	1.385944
C19	C21	1.388520
C21	H41	1.083861
C21	C24	1.389505
C22	C25	1.385622
C22	H42	1.082631
C23	C27	1.510950
C23	H43	1.096821
C23	H44	1.096648
C24	C26	1.389635
C25	H45	1.081516
C25	C26	1.383033
C26	H46	1.081782
C27	H48	1.089328
C27	H47	1.089799
C27	H49	1.089577
C28	C30	1.388985
C28	C29	1.388287
C29	H50	1.082170
C29	C31	1.385281
C30	C32	1.386723
C30	H51	1.082167
C31	C33	1.386441
C31	H52	1.082227
C32	C33	1.385942
C32	H53	1.082010
C33	H54	1.080813

Total SCF energy

	Value	Units
Total Energy	-2279.52826423	Eh
Nuclear Repulsion	3777.30910636	Eh
Electronic Energy	-6056.83737059	Eh
One Electron Energy	-10636.65646751	Eh
Two Electron Energy	4579.81909692	Eh
Potential Energy	-4552.04599529	Eh
Kinetic Energy	2272.51773107	Eh
Virial Ratio	2.00308492
Dispersion correction	-0.035361090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.48576	-42.46256	1.02320
y	-4.71577	4.20410	-0.51167
z	6.31443	-6.83814	-0.52372
μ [Debye]			3.19805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.52826423	Eh
Final Single Point Energy	-2279.56362532
Nuclear Repulsion	3777.30910636	Eh
Dispersion correction	-0.035361090	Eh

Report data

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