Cycloprothrin_CONF6_octanol

Title:	Cycloprothrin_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454846
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_CONF6_octanol
Cl	-3.671127	-2.973802	0.299316
Cl	-4.990117	-0.389473	0.256466
O	-1.829182	1.094477	0.607364
O	-2.762861	1.597734	-1.357696
O	2.603631	-3.170839	0.016650
O	2.790042	2.055871	-1.407279
N	-0.827858	2.619322	3.348451
C	-2.399888	-0.704061	-0.759466
C	-3.701415	-1.378929	-0.407161
C	-3.331413	-1.211284	-1.828103
C	-1.088554	-1.372325	-0.512495
C	-2.373771	0.784826	-0.568350
C	-0.230443	-1.624820	-1.579487
C	-0.667851	-1.702373	0.769270
C	1.004294	-2.211717	-1.376267
C	0.564322	-2.300348	0.989119
C	-1.565765	2.470795	0.847167
C	1.406992	-2.570875	-0.088708
C	-0.471743	3.009365	-0.045840
C	-1.156776	2.535581	2.251555
C	0.669150	2.247482	-0.269520
C	-0.624015	4.255917	-0.632712
C	3.052303	-3.604657	1.294872
C	1.668149	2.758076	-1.086372
C	0.383278	4.750308	-1.448398
C	1.530594	4.009676	-1.675195
C	4.376989	-4.302649	1.115487
C	3.419480	1.240811	-0.507768
C	4.084105	0.142674	-1.037995
C	3.473999	1.511854	0.854088
C	4.815285	-0.684348	-0.199398
C	4.194692	0.663412	1.683052
C	4.870089	-0.433081	1.165039
H	-3.027525	-2.098264	-2.369477
H	-3.884639	-0.490296	-2.416559
H	-0.529878	-1.363413	-2.587309
H	-1.305477	-1.505128	1.621460
H	1.659991	-2.407922	-2.215558
H	0.844387	-2.552379	2.002700
H	-2.474885	3.070647	0.736579
H	0.774763	1.267307	0.181349
H	-1.523271	4.833713	-0.461119
H	3.156414	-2.748973	1.969990
H	2.321820	-4.290017	1.737698
H	0.273134	5.720162	-1.915065
H	2.316970	4.391960	-2.313770
H	4.739355	-4.641507	2.086132
H	5.131759	-3.639466	0.691493
H	4.284463	-5.177403	0.470942
H	4.037619	-0.052708	-2.102220
H	2.972633	2.374187	1.274842
H	5.342108	-1.531489	-0.618890
H	4.233993	0.874213	2.744041
H	5.438408	-1.082181	1.818432

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	1.744605
Cl2	C9	1.755043
O3	C12	1.332203
O3	C17	1.421670
O4	C12	1.198031
O5	C18	1.342759
O5	C23	1.422447
O6	C28	1.367346
O6	C24	1.361880
N7	C20	1.148207
C8	C12	1.501330
C8	C11	1.492370
C8	C10	1.505656
C8	C9	1.507826
C9	C10	1.477864
C10	H35	1.082665
C10	H34	1.082667
C11	C14	1.388828
C11	C13	1.392329
C13	H36	1.083374
C13	C15	1.382144
C14	H37	1.082451
C14	C16	1.387140
C15	H38	1.082979
C15	C18	1.396055
C16	H39	1.081343
C16	C18	1.394628
C17	C19	1.511424
C17	C20	1.464164
C17	H40	1.094784
C19	C22	1.386181
C19	C21	1.390013
C21	H41	1.084057
C21	C24	1.387787
C22	H42	1.082568
C22	C25	1.387229
C23	C27	1.508033
C23	H43	1.094906
C23	H44	1.095180
C24	C26	1.390013
C25	H45	1.081909
C25	C26	1.384307
C26	H46	1.082731
C27	H48	1.090532
C27	H47	1.090085
C27	H49	1.090502
C28	C30	1.389636
C28	C29	1.388802
C29	C31	1.386302
C29	H50	1.083010
C30	C32	1.387960
C30	H51	1.082599
C31	C33	1.388462
C31	H52	1.082203
C32	H53	1.082441
C32	C33	1.388091
C33	H54	1.082238

Solvation input


CPCM Dielectric	-0.03570751Eh
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	-2279.56008400	Eh
Nuclear Repulsion	3783.11627948	Eh
Electronic Energy	-6062.67636348	Eh
One Electron Energy	-10649.00865673	Eh
Two Electron Energy	4586.33229325	Eh
Potential Energy	-4552.00939565	Eh
Kinetic Energy	2272.44931165	Eh
Virial Ratio	2.00312912
Dispersion correction	-0.035692295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.53735	-43.58176	0.95559
y	-6.06068	5.48613	-0.57455
z	-0.30312	-0.43664	-0.73976
μ [Debye]			3.40118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.560084	Eh
Final Single Point Energy	-2279.59577629
CPCM Dielectric	-0.03570751	Eh
Nuclear Repulsion	3783.11627948	Eh
Dispersion correction	-0.035692295	Eh

Report data

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