Cycloprothrin_CONF143_octanol

Title:	Cycloprothrin_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454828
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_CONF143_octanol
Cl	-0.637792	-2.225305	2.352764
Cl	-2.027099	0.319185	2.542055
O	-1.402585	0.871713	-0.579790
O	-3.597800	0.481695	-0.679385
O	0.841309	-4.433746	-3.340065
O	2.984207	2.957896	0.623753
N	-3.007443	3.667524	0.502362
C	-2.114321	-1.200607	0.198242
C	-1.886082	-1.206310	1.684462
C	-3.114204	-1.823830	1.132415
C	-1.290873	-2.049536	-0.712478
C	-2.489022	0.126200	-0.395179
C	-1.898440	-3.062536	-1.449358
C	0.071570	-1.833100	-0.875140
C	-1.164775	-3.844579	-2.319770
C	0.822004	-2.611439	-1.744466
C	-1.559241	2.183641	-1.095925
C	0.205433	-3.626556	-2.475273
C	-0.186492	2.802279	-1.205984
C	-2.389463	2.990912	-0.190264
C	0.746899	2.569054	-0.201005
C	0.112776	3.618444	-2.283696
C	2.237467	-4.261493	-3.553200
C	2.002369	3.151148	-0.296461
C	1.368535	4.210461	-2.353057
C	2.314963	3.979717	-1.371806
C	2.684628	-5.285757	-4.565394
C	2.742104	2.100421	1.673053
C	3.089596	0.763722	1.548029
C	2.170300	2.588295	2.837678
C	2.855809	-0.097423	2.611408
C	1.940187	1.717259	3.893833
C	2.277201	0.374849	3.782185
H	-3.178071	-2.904653	1.146932
H	-4.056127	-1.316256	1.300457
H	-2.960421	-3.246786	-1.341550
H	0.574259	-1.055749	-0.313684
H	-1.648436	-4.630705	-2.886207
H	1.881145	-2.412880	-1.834356
H	-2.049266	2.164840	-2.074301
H	0.490740	1.940687	0.641926
H	-0.619805	3.794154	-3.061090
H	2.441368	-3.249395	-3.918477
H	2.781944	-4.392033	-2.612045
H	1.614845	4.853128	-3.187944
H	3.295969	4.433825	-1.433718
H	3.753127	-5.169853	-4.747542
H	2.169093	-5.159883	-5.518153
H	2.515591	-6.302559	-4.209420
H	3.538127	0.402048	0.630752
H	1.904202	3.635360	2.916519
H	3.125208	-1.141945	2.520781
H	1.491279	2.091130	4.805041
H	2.093003	-0.301159	4.606769

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	1.744479
Cl2	C9	1.755701
O3	C12	1.330495
O3	C17	1.418482
O4	C12	1.198557
O5	C23	1.422798
O5	C18	1.343041
O6	C24	1.359465
O6	C28	1.376556
N7	C20	1.148666
C8	C11	1.492702
C8	C9	1.503654
C8	C10	1.503613
C8	C12	1.500988
C9	C10	1.481341
C10	H35	1.083092
C10	H34	1.082806
C11	C13	1.392228
C11	C14	1.389084
C13	C15	1.381113
C13	H36	1.083224
C14	C16	1.387332
C14	H37	1.082684
C15	C18	1.396132
C15	H38	1.082946
C16	H39	1.081335
C16	C18	1.394525
C17	H40	1.094394
C17	C19	1.509724
C17	C20	1.470094
C19	C22	1.384612
C19	C21	1.391257
C21	H41	1.082125
C21	C24	1.387137
C22	H42	1.082539
C22	C25	1.390045
C23	H43	1.095146
C23	C27	1.507848
C23	H44	1.095111
C24	C26	1.393057
C25	C26	1.382687
C25	H45	1.082001
C26	H46	1.082783
C27	H49	1.090494
C27	H47	1.090093
C27	H48	1.090583
C28	C29	1.386775
C28	C30	1.386121
C29	H50	1.083229
C29	C31	1.388165
C30	C32	1.388207
C30	H51	1.083222
C31	H52	1.082504
C31	C33	1.388721
C32	H53	1.082404
C32	C33	1.388563
C33	H54	1.082060

Solvation input


CPCM Dielectric	-0.03778033Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2279.56029424	Eh
Nuclear Repulsion	3743.80938070	Eh
Electronic Energy	-6023.36967494	Eh
One Electron Energy	-10570.28313626	Eh
Two Electron Energy	4546.91346132	Eh
Potential Energy	-4551.99869112	Eh
Kinetic Energy	2272.43839689	Eh
Virial Ratio	2.00313403
Dispersion correction	-0.032477228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.27401	-20.19217	2.08184
y	-13.96320	12.28251	-1.68069
z	-24.23983	22.70143	-1.53840
μ [Debye]			7.84483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.56029424	Eh
Final Single Point Energy	-2279.59277146
CPCM Dielectric	-0.03778033	Eh
Nuclear Repulsion	3743.8093807	Eh
Dispersion correction	-0.032477228	Eh

Report data

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