Cycloprothrin_CONF23_water

Title:	Cycloprothrin_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454860
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_water
Cl	-3.786790	-2.982397	-0.053495
Cl	-5.119266	-0.433096	-0.462113
O	-2.275428	1.120260	0.498333
O	-2.403347	1.563439	-1.689047
O	2.597001	-2.599314	0.898148
O	2.778619	1.119291	0.629850
N	-2.089963	2.765050	3.351171
C	-2.385462	-0.719488	-0.932083
C	-3.709558	-1.415668	-0.814893
C	-3.073710	-1.281778	-2.144839
C	-1.119761	-1.319811	-0.417520
C	-2.380829	0.774582	-0.785152
C	-0.050357	-1.509018	-1.287981
C	-0.932278	-1.585138	0.933085
C	1.175988	-1.943661	-0.822067
C	0.292511	-2.021792	1.415305
C	-1.883084	2.464670	0.765002
C	1.364169	-2.191065	0.538422
C	-0.459593	2.718220	0.327037
C	-2.014449	2.618019	2.213183
C	0.533024	1.804516	0.666372
C	-0.160176	3.834637	-0.437236
C	2.885696	-2.872513	2.267581
C	1.830308	2.023466	0.236059
C	1.149754	4.048618	-0.845848
C	2.150587	3.151101	-0.513073
C	3.149522	-1.621650	3.077366
C	3.711462	0.669265	-0.268981
C	3.426900	0.491992	-1.617337
C	4.958858	0.336519	0.241042
C	4.408864	-0.020591	-2.453882
C	5.926251	-0.184797	-0.605643
C	5.658777	-0.362775	-1.956269
H	-2.648403	-2.173975	-2.586304
H	-3.521413	-0.596462	-2.853730
H	-0.172988	-1.310686	-2.345750
H	-1.742400	-1.442497	1.636171
H	1.998400	-2.088887	-1.510524
H	0.390068	-2.211269	2.475052
H	-2.563882	3.180859	0.294049
H	0.311556	0.925638	1.261134
H	-0.940714	4.531949	-0.712613
H	2.090513	-3.475782	2.713693
H	3.779929	-3.494718	2.244340
H	1.393634	4.922181	-1.435068
H	3.168362	3.329885	-0.835724
H	2.293042	-0.948379	3.108695
H	4.005984	-1.072770	2.686508
H	3.380650	-1.907602	4.103971
H	2.452737	0.737801	-2.019891
H	5.168177	0.482607	1.293137
H	4.185858	-0.159641	-3.503608
H	6.896622	-0.445361	-0.203986
H	6.416797	-0.764947	-2.614790

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	1.743655
Cl2	C9	1.754189
O3	C17	1.425652
O3	C12	1.333393
O4	C12	1.199929
O5	C18	1.347570
O5	C23	1.425949
O6	C28	1.371356
O6	C24	1.368173
N7	C20	1.149929
C8	C9	1.500543
C8	C10	1.503540
C8	C11	1.492368
C8	C12	1.501285
C9	C10	1.480198
C10	H35	1.082877
C10	H34	1.082494
C11	C14	1.389130
C11	C13	1.391807
C13	C15	1.381996
C13	H36	1.083166
C14	C16	1.386835
C14	H37	1.082116
C15	C18	1.395547
C15	H38	1.082324
C16	H39	1.080964
C16	C18	1.395001
C17	C19	1.510771
C17	C20	1.462190
C17	H40	1.094627
C19	C21	1.391148
C19	C22	1.385695
C21	H41	1.084074
C21	C24	1.384216
C22	H42	1.082274
C22	C25	1.388765
C23	H44	1.089648
C23	C27	1.513279
C23	H43	1.093282
C24	C26	1.391164
C25	C26	1.384898
C25	H45	1.081559
C26	H46	1.082559
C27	H48	1.089755
C27	H49	1.090462
C27	H47	1.089878
C28	C30	1.388107
C28	C29	1.389412
C29	C31	1.388093
C29	H50	1.082343
C30	C32	1.387262
C30	H51	1.082617
C31	H52	1.082123
C31	C33	1.388161
C32	C33	1.388312
C32	H53	1.082054
C33	H54	1.081659

Solvation input


CPCM Dielectric	-0.04276496Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2279.54328016	Eh
Nuclear Repulsion	3820.74792250	Eh
Electronic Energy	-6100.29120265	Eh
One Electron Energy	-10724.48519462	Eh
Two Electron Energy	4624.19399197	Eh
Potential Energy	-4551.98227412	Eh
Kinetic Energy	2272.43899396	Eh
Virial Ratio	2.00312628
Dispersion correction	-0.037669795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.17323	-44.47456	1.69867
y	0.75470	-1.04735	-0.29265
z	1.95833	-3.33205	-1.37372
μ [Debye]			5.60249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54328016	Eh
Final Single Point Energy	-2279.58094995
CPCM Dielectric	-0.04276496	Eh
Nuclear Repulsion	3820.7479225	Eh
Dispersion correction	-0.037669795	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License