Cycloprothrin_CONF114_water

Title:	Cycloprothrin_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454853
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_CONF114_water
Cl	-1.645426	-2.490456	2.175233
Cl	-3.093449	0.009910	2.394620
O	-1.508376	1.032901	-0.556582
O	-3.725296	0.869470	-0.746344
O	1.592547	-3.738462	-3.005257
O	3.116967	2.813775	0.643260
N	-2.691093	3.713218	1.116682
C	-2.431414	-1.060843	-0.111135
C	-2.666624	-1.338100	1.355512
C	-3.646597	-1.816279	0.358494
C	-1.339313	-1.763788	-0.845249
C	-2.659854	0.366918	-0.513452
C	-1.648647	-2.605018	-1.910121
C	-0.004070	-1.579773	-0.509236
C	-0.651912	-3.249972	-2.617387
C	1.007952	-2.222100	-1.206842
C	-1.553849	2.423315	-0.857369
C	0.687043	-3.065680	-2.269472
C	-0.136746	2.898183	-1.045396
C	-2.201295	3.134243	0.251670
C	0.814106	2.618042	-0.069282
C	0.200884	3.603840	-2.189519
C	2.975528	-3.598727	-2.692674
C	2.123135	3.029762	-0.267793
C	1.510749	4.034145	-2.357907
C	2.474849	3.742166	-1.409841
C	3.759154	-4.459653	-3.651080
C	3.058378	1.735191	1.495234
C	2.802552	0.450695	1.031457
C	3.331096	1.968213	2.834370
C	2.808096	-0.604612	1.932047
C	3.348634	0.900344	3.721315
C	3.080745	-0.386803	3.276703
H	-3.674083	-2.879982	0.160460
H	-4.610358	-1.325433	0.317543
H	-2.682387	-2.763150	-2.192059
H	0.267405	-0.932899	0.315371
H	-0.904904	-3.902982	-3.443130
H	2.033467	-2.055545	-0.905313
H	-2.136941	2.612171	-1.762808
H	0.530141	2.087205	0.831748
H	-0.546580	3.814161	-2.943314
H	3.278015	-2.550757	-2.783641
H	3.160905	-3.910095	-1.659973
H	1.786291	4.588428	-3.244791
H	3.498933	4.064636	-1.547630
H	3.487937	-5.511514	-3.558934
H	4.821879	-4.369409	-3.428658
H	3.607979	-4.149413	-4.685182
H	2.601921	0.268131	-0.017304
H	3.533408	2.974764	3.178156
H	2.604515	-1.605566	1.573551
H	3.565422	1.081572	4.765854
H	3.087429	-1.215685	3.971771

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	1.744337
Cl2	C9	1.754724
O3	C12	1.330900
O3	C17	1.423303
O4	C12	1.200818
O5	C23	1.424735
O5	C18	1.346831
O6	C24	1.365419
O6	C28	1.375731
N7	C20	1.150374
C8	C9	1.511042
C8	C10	1.505956
C8	C11	1.491891
C8	C12	1.500848
C9	C10	1.477514
C10	H35	1.082332
C10	H34	1.082329
C11	C14	1.389115
C11	C13	1.391872
C13	H36	1.083103
C13	C15	1.381909
C14	C16	1.386877
C14	H37	1.082646
C15	H38	1.082718
C15	C18	1.395639
C16	H39	1.081823
C16	C18	1.394200
C17	H40	1.093381
C17	C19	1.506332
C17	C20	1.467846
C19	C22	1.385988
C19	C21	1.391185
C21	H41	1.083642
C21	C24	1.386534
C22	H42	1.082194
C22	C25	1.388979
C23	H44	1.094434
C23	H43	1.094538
C23	C27	1.507914
C24	C26	1.391221
C25	C26	1.383318
C25	H45	1.081534
C26	H46	1.082461
C27	H49	1.090170
C27	H48	1.089495
C27	H47	1.090166
C28	C29	1.389412
C28	C30	1.386348
C29	H50	1.083274
C29	C31	1.387359
C30	C32	1.388281
C30	H51	1.082711
C31	C33	1.389200
C31	H52	1.082531
C32	H53	1.082082
C32	C33	1.387873
C33	H54	1.081762

Solvation input


CPCM Dielectric	-0.04559350Eh
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	-2279.54675200	Eh
Nuclear Repulsion	3734.97273663	Eh
Electronic Energy	-6014.51948863	Eh
One Electron Energy	-10552.13550740	Eh
Two Electron Energy	4537.61601877	Eh
Potential Energy	-4551.96409168	Eh
Kinetic Energy	2272.41733968	Eh
Virial Ratio	2.00313737
Dispersion correction	-0.032304940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.16826	-29.94221	2.22605
y	-11.41070	9.83337	-1.57733
z	-22.27509	20.32569	-1.94941
μ [Debye]			8.52297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.546752	Eh
Final Single Point Energy	-2279.57905694
CPCM Dielectric	-0.0455935	Eh
Nuclear Repulsion	3734.97273663	Eh
Dispersion correction	-0.032304940	Eh

Report data

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