Cycloprothrin_CONF25_water

Title:	Cycloprothrin_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454862
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_CONF25_water
Cl	-3.580918	-2.943473	0.705433
Cl	-4.944012	-0.380588	0.783259
O	-1.951242	1.160643	0.572765
O	-2.912653	1.558938	-1.406329
O	2.580124	-2.950272	-0.749605
O	2.846609	1.533849	-1.236834
N	-0.810157	2.863217	3.152569
C	-2.584533	-0.706314	-0.668972
C	-3.775730	-1.385449	-0.055388
C	-3.676708	-1.281711	-1.527985
C	-1.223209	-1.317867	-0.642461
C	-2.535318	0.789598	-0.565433
C	-0.541026	-1.517727	-1.839652
C	-0.582748	-1.629795	0.549800
C	0.734941	-2.048233	-1.848779
C	0.693831	-2.173946	0.556467
C	-1.567471	2.529770	0.674729
C	1.356171	-2.399646	-0.648951
C	-0.423965	2.856559	-0.256597
C	-1.153100	2.700801	2.066968
C	0.687500	2.021929	-0.284085
C	-0.496604	3.971448	-1.078522
C	3.183619	-3.514919	0.411030
C	1.741499	2.334637	-1.128859
C	0.562199	4.262024	-1.926671
C	1.686543	3.452491	-1.950489
C	4.474040	-4.171761	-0.009547
C	3.501748	1.074441	-0.123185
C	4.302802	-0.045441	-0.309417
C	3.438445	1.700428	1.116288
C	5.042408	-0.540289	0.754333
C	4.170904	1.179953	2.175360
C	4.973508	0.061094	2.004473
H	-3.452271	-2.186926	-2.077393
H	-4.349677	-0.600835	-2.033616
H	-1.016430	-1.265944	-2.779875
H	-1.077923	-1.461199	1.497251
H	1.251122	-2.210258	-2.786782
H	1.149886	-2.418994	1.505809
H	-2.416366	3.196468	0.494128
H	0.735632	1.142093	0.348176
H	-1.372925	4.606118	-1.059334
H	3.375546	-2.737661	1.156302
H	2.508540	-4.248592	0.862038
H	0.513316	5.127332	-2.573755
H	2.516122	3.679752	-2.607573
H	4.300391	-4.979513	-0.720718
H	4.963599	-4.597480	0.865786
H	5.162222	-3.455471	-0.459619
H	4.354790	-0.515939	-1.283446
H	2.833799	2.584446	1.270433
H	5.671917	-1.407654	0.602556
H	4.113574	1.665644	3.140855
H	5.543982	-0.334672	2.834101

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	1.744775
Cl2	C9	1.754411
O3	C17	1.425547
O3	C12	1.332034
O4	C12	1.200571
O5	C23	1.424818
O5	C18	1.345876
O6	C28	1.371305
O6	C24	1.369010
N7	C20	1.150008
C8	C9	1.502218
C8	C11	1.492616
C8	C10	1.503939
C8	C12	1.500298
C9	C10	1.479564
C10	H35	1.082655
C10	H34	1.082421
C11	C14	1.388876
C11	C13	1.392330
C13	H36	1.083246
C13	C15	1.381887
C14	H37	1.082260
C14	C16	1.387731
C15	C18	1.396068
C15	H38	1.082841
C16	H39	1.081335
C16	C18	1.393796
C17	C20	1.462629
C17	H40	1.094407
C17	C19	1.510551
C19	C21	1.390222
C19	C22	1.387016
C21	H41	1.084519
C21	C24	1.386486
C22	C25	1.387391
C22	H42	1.082180
C23	H43	1.093799
C23	H44	1.094265
C23	C27	1.507817
C24	C26	1.388414
C25	H45	1.081603
C25	C26	1.385662
C26	H46	1.082409
C27	H47	1.090129
C27	H49	1.090519
C27	H48	1.089547
C28	C30	1.390022
C28	C29	1.389426
C29	H50	1.082961
C29	C31	1.386887
C30	C32	1.388893
C30	H51	1.082056
C31	H52	1.082423
C31	C33	1.388978
C32	C33	1.387523
C32	H53	1.082295
C33	H54	1.081829

Solvation input


CPCM Dielectric	-0.04104634Eh
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	-2279.54523891	Eh
Nuclear Repulsion	3789.63752305	Eh
Electronic Energy	-6069.18276196	Eh
One Electron Energy	-10662.11505881	Eh
Two Electron Energy	4592.93229686	Eh
Potential Energy	-4551.96656987	Eh
Kinetic Energy	2272.42133096	Eh
Virial Ratio	2.00313494
Dispersion correction	-0.035964146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.74437	-43.83737	0.90700
y	-5.52983	4.94901	-0.58082
z	-5.35352	4.43950	-0.91403
μ [Debye]			3.59056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54523891	Eh
Final Single Point Energy	-2279.58120305
CPCM Dielectric	-0.04104634	Eh
Nuclear Repulsion	3789.63752305	Eh
Dispersion correction	-0.035964146	Eh

Report data

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