Cycloprothrin_CONF17_water

Title:	Cycloprothrin_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454856
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_CONF17_water
Cl	-3.575615	-3.092257	-0.325172
Cl	-4.998646	-0.576624	-0.475504
O	-1.704647	1.029066	0.680230
O	-2.750370	1.612447	-1.202956
O	2.541481	-3.128265	1.016717
O	2.657457	2.379844	-1.579116
N	-0.806856	2.390411	3.539120
C	-2.201340	-0.699236	-0.808309
C	-3.524295	-1.434671	-0.872030
C	-2.815787	-1.116438	-2.123536
C	-0.981264	-1.392188	-0.301966
C	-2.272068	0.767316	-0.497310
C	0.113457	-1.569097	-1.142698
C	-0.877777	-1.807483	1.019241
C	1.279892	-2.148917	-0.679412
C	0.284229	-2.392037	1.499718
C	-1.533672	2.393002	1.029377
C	1.374608	-2.566844	0.648288
C	-0.460718	3.079730	0.211702
C	-1.133052	2.371585	2.436777
C	0.617251	2.353832	-0.279744
C	-0.556593	4.447475	0.001779
C	2.739643	-3.479901	2.382648
C	1.606291	3.021448	-0.988920
C	0.444620	5.098469	-0.703340
C	1.529581	4.393133	-1.196121
C	4.144895	-4.006882	2.528915
C	3.283540	1.301484	-1.008296
C	3.867692	0.404634	-1.893424
C	3.415549	1.129714	0.364286
C	4.600878	-0.663994	-1.400487
C	4.137441	0.043393	0.841782
C	4.736647	-0.852871	-0.032148
H	-2.341187	-1.933364	-2.651568
H	-3.233847	-0.347219	-2.759950
H	0.058736	-1.247500	-2.175522
H	-1.710970	-1.677636	1.698002
H	2.123008	-2.282882	-1.344981
H	0.319660	-2.705533	2.533784
H	-2.476610	2.945305	0.959194
H	0.684334	1.283636	-0.124323
H	-1.406344	4.998593	0.384001
H	2.590138	-2.603724	3.021319
H	2.012914	-4.240269	2.684990
H	0.379641	6.164666	-0.872698
H	2.309374	4.898198	-1.751293
H	4.310791	-4.885989	1.906024
H	4.313928	-4.296855	3.565536
H	4.885800	-3.250241	2.268606
H	3.758797	0.553295	-2.960279
H	2.977620	1.830831	1.062890
H	5.059901	-1.356094	-2.094189
H	4.239431	-0.091385	1.910794
H	5.306403	-1.689033	0.350299

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	1.746218
Cl2	C9	1.751339
O3	C17	1.418259
O3	C12	1.333072
O4	C12	1.200398
O5	C18	1.346301
O5	C23	1.424319
O6	C28	1.371377
O6	C24	1.365627
N7	C20	1.149747
C8	C9	1.514970
C8	C10	1.510439
C8	C11	1.491694
C8	C12	1.500832
C9	C10	1.472930
C10	H35	1.082356
C10	H34	1.082327
C11	C14	1.388801
C11	C13	1.391597
C13	H36	1.083118
C13	C15	1.382532
C14	C16	1.386658
C14	H37	1.082491
C15	H38	1.082485
C15	C18	1.395142
C16	H39	1.081123
C16	C18	1.394423
C17	C19	1.513743
C17	H40	1.095033
C17	C20	1.463465
C19	C22	1.387078
C19	C21	1.389411
C21	H41	1.083501
C21	C24	1.388107
C22	C25	1.386872
C22	H42	1.082544
C23	C27	1.507924
C23	H43	1.094504
C23	H44	1.094397
C24	C26	1.389365
C25	H45	1.081518
C25	C26	1.384728
C26	H46	1.082305
C27	H47	1.090112
C27	H49	1.090507
C27	H48	1.089605
C28	C30	1.389573
C28	C29	1.388893
C29	H50	1.082653
C29	C31	1.386548
C30	C32	1.388965
C30	H51	1.082310
C31	C33	1.387970
C31	H52	1.082094
C32	C33	1.387837
C32	H53	1.082291
C33	H54	1.081691

Solvation input


CPCM Dielectric	-0.04300742Eh
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	-2279.54485171	Eh
Nuclear Repulsion	3777.64790346	Eh
Electronic Energy	-6057.19275517	Eh
One Electron Energy	-10638.09192283	Eh
Two Electron Energy	4580.89916766	Eh
Potential Energy	-4551.96983825	Eh
Kinetic Energy	2272.42498654	Eh
Virial Ratio	2.00313316
Dispersion correction	-0.035513013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.80790	-42.82759	0.98030
y	-4.49001	4.05983	-0.43018
z	6.41584	-6.89386	-0.47801
μ [Debye]			2.98003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54485171	Eh
Final Single Point Energy	-2279.58036472
CPCM Dielectric	-0.04300742	Eh
Nuclear Repulsion	3777.64790346	Eh
Dispersion correction	-0.035513013	Eh

Report data

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