Cycloprothrin_CONF29_water

Title:	Cycloprothrin_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454865
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_CONF29_water
Cl	-2.827014	-3.134953	-1.150101
Cl	-4.076904	-0.633253	-1.881450
O	-1.622041	0.998462	0.656334
O	-1.827054	1.583791	-1.488974
O	2.027385	-3.162924	2.809650
O	3.068416	2.417459	-0.335549
N	-1.959271	2.327715	3.649244
C	-1.425003	-0.720255	-0.915423
C	-2.563941	-1.464311	-1.585202
C	-1.370063	-1.113636	-2.374015
C	-0.554781	-1.420649	0.073904
C	-1.654553	0.739885	-0.652711
C	0.801018	-1.585518	-0.192236
C	-1.049272	-1.862048	1.294346
C	1.642944	-2.169412	0.736114
C	-0.219792	-2.455406	2.234452
C	-1.641632	2.358377	1.055868
C	1.139022	-2.609149	1.960547
C	-0.364795	3.092590	0.699267
C	-1.817094	2.321457	2.507985
C	0.792862	2.389860	0.408693
C	-0.375275	4.481603	0.664453
C	1.572431	-3.626854	4.077266
C	1.924688	3.089404	0.014062
C	0.783415	5.164988	0.331795
C	1.936648	4.473824	-0.014433
C	2.753819	-4.204688	4.815029
C	2.977079	1.409265	-1.266121
C	2.034879	1.416713	-2.289158
C	3.908396	0.384502	-1.169688
C	2.035521	0.384718	-3.217304
C	3.902615	-0.634225	-2.111735
C	2.965478	-0.642989	-3.136315
H	-0.691841	-1.914431	-2.639942
H	-1.462786	-0.333266	-3.118427
H	1.211204	-1.253559	-1.138073
H	-2.099370	-1.745567	1.530517
H	2.697019	-2.286442	0.516060
H	-0.649041	-2.786274	3.169924
H	-2.504689	2.884029	0.632920
H	0.829696	1.308105	0.460772
H	-1.283882	5.025055	0.891989
H	1.133615	-2.800229	4.644790
H	0.796810	-4.387639	3.944247
H	0.782614	6.246223	0.310244
H	2.831118	5.004915	-0.313065
H	3.187971	-5.048706	4.278888
H	2.426557	-4.562803	5.790699
H	3.530695	-3.457447	4.977680
H	1.307371	2.213423	-2.376364
H	4.635007	0.388274	-0.367077
H	1.300280	0.391479	-4.011538
H	4.631518	-1.430280	-2.034590
H	2.958020	-1.443739	-3.863453

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	1.746300
Cl2	C9	1.751422
O3	C17	1.417526
O3	C12	1.334735
O4	C12	1.200529
O5	C23	1.424452
O5	C18	1.347899
O6	C24	1.371806
O6	C28	1.375050
N7	C20	1.150098
C8	C10	1.511707
C8	C9	1.516378
C8	C11	1.492182
C8	C12	1.501239
C9	C10	1.473276
C10	H35	1.082462
C10	H34	1.082578
C11	C13	1.391475
C11	C14	1.388824
C13	C15	1.382608
C13	H36	1.083078
C14	H37	1.082613
C14	C16	1.387051
C15	H38	1.083141
C15	C18	1.395185
C16	H39	1.081127
C16	C18	1.394646
C17	C20	1.463145
C17	C19	1.515436
C17	H40	1.095474
C19	C22	1.389489
C19	C21	1.385075
C21	H41	1.083634
C21	C24	1.387849
C22	H42	1.082903
C22	C25	1.385727
C23	C27	1.507934
C23	H43	1.094510
C23	H44	1.094566
C24	C26	1.384765
C25	H45	1.081450
C25	C26	1.388354
C26	H46	1.082273
C27	H49	1.090120
C27	H47	1.090092
C27	H48	1.089623
C28	C30	1.388089
C28	C29	1.390827
C29	C31	1.387973
C29	H50	1.082414
C30	H51	1.082664
C30	C32	1.387548
C31	C33	1.388366
C31	H52	1.082327
C32	C33	1.388548
C32	H53	1.082107
C33	H54	1.081659

Solvation input


CPCM Dielectric	-0.04140282Eh
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	-2279.54466935	Eh
Nuclear Repulsion	3789.58402459	Eh
Electronic Energy	-6069.12869394	Eh
One Electron Energy	-10661.44711047	Eh
Two Electron Energy	4592.31841653	Eh
Potential Energy	-4551.95030453	Eh
Kinetic Energy	2272.40563518	Eh
Virial Ratio	2.00314162
Dispersion correction	-0.035569139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.34782	-32.58312	0.76469
y	-4.44304	4.11530	-0.32775
z	14.53569	-15.27562	-0.73993
μ [Debye]			2.83005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54466935	Eh
Final Single Point Energy	-2279.58023849
CPCM Dielectric	-0.04140282	Eh
Nuclear Repulsion	3789.58402459	Eh
Dispersion correction	-0.035569139	Eh

Report data

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