Cycloprothrin_CONF19_water

Title:	Cycloprothrin_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454857
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_CONF19_water
Cl	-3.765855	-2.941329	0.232641
Cl	-5.159300	-0.414494	-0.107962
O	-2.317937	1.178864	0.464522
O	-2.541198	1.540474	-1.731767
O	2.605938	-2.721564	0.396698
O	2.751427	1.240663	0.741620
N	-2.113093	2.960237	3.233997
C	-2.498933	-0.709256	-0.891272
C	-3.793441	-1.403997	-0.590499
C	-3.322179	-1.317687	-1.992201
C	-1.179148	-1.293402	-0.508641
C	-2.482874	0.787917	-0.798964
C	-0.231128	-1.553796	-1.493990
C	-0.833604	-1.507433	0.819627
C	1.024704	-2.025649	-1.162730
C	0.422234	-1.982442	1.167288
C	-1.916193	2.534143	0.664787
C	1.364866	-2.245482	0.173484
C	-0.495454	2.747625	0.200549
C	-2.037391	2.756629	2.104780
C	0.503512	1.898105	0.663477
C	-0.205687	3.746183	-0.716125
C	2.989601	-3.121730	1.710923
C	1.800538	2.063869	0.207410
C	1.101408	3.904782	-1.156654
C	2.109332	3.070573	-0.701695
C	3.489065	-1.971161	2.556142
C	3.776378	0.766654	-0.038961
C	3.570475	0.315709	-1.336300
C	5.029126	0.687224	0.551356
C	4.636802	-0.230653	-2.036856
C	6.083344	0.129706	-0.157733
C	5.893319	-0.329505	-1.453993
H	-2.946853	-2.224288	-2.449421
H	-3.856896	-0.659647	-2.665799
H	-0.476545	-1.391728	-2.536420
H	-1.544260	-1.301838	1.609427
H	1.749451	-2.231970	-1.939977
H	0.643035	-2.134632	2.214541
H	-2.596612	3.230412	0.164786
H	0.286685	1.112944	1.378492
H	-0.990912	4.394056	-1.083341
H	2.169690	-3.652239	2.202277
H	3.790750	-3.845467	1.561643
H	1.339062	4.685618	-1.866201
H	3.124495	3.210903	-1.050076
H	3.764826	-2.348269	3.541478
H	2.738772	-1.192910	2.698023
H	4.375466	-1.516652	2.114428
H	2.593952	0.378197	-1.798809
H	5.172747	1.045366	1.562859
H	4.477371	-0.587691	-3.045888
H	7.057850	0.060799	0.307500
H	6.717163	-0.762336	-2.005349

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	1.744050
Cl2	C9	1.754289
O3	C17	1.427685
O3	C12	1.332832
O4	C12	1.199944
O5	C18	1.347864
O5	C23	1.426365
O6	C28	1.372777
O6	C24	1.366469
N7	C20	1.149921
C8	C9	1.499627
C8	C10	1.503319
C8	C11	1.493139
C8	C12	1.500102
C9	C10	1.481319
C10	H35	1.082900
C10	H34	1.082518
C11	C14	1.389067
C11	C13	1.391927
C13	H36	1.083123
C13	C15	1.381844
C14	C16	1.386950
C14	H37	1.082167
C15	C18	1.396247
C15	H38	1.082562
C16	H39	1.081043
C16	C18	1.394773
C17	C19	1.509831
C17	C20	1.462111
C17	H40	1.094423
C19	C21	1.390654
C19	C22	1.386136
C21	H41	1.083853
C21	C24	1.384829
C22	C25	1.388422
C22	H42	1.082204
C23	H44	1.089917
C23	C27	1.512504
C23	H43	1.093217
C24	C26	1.391143
C25	C26	1.385209
C25	H45	1.081500
C26	H46	1.082413
C27	H49	1.089677
C27	H47	1.090478
C27	H48	1.090296
C28	C30	1.387141
C28	C29	1.388825
C29	C31	1.387928
C29	H50	1.082320
C30	H51	1.082604
C30	C32	1.387447
C31	H52	1.082146
C31	C33	1.388645
C32	H53	1.082059
C32	C33	1.388263
C33	H54	1.081691

Solvation input


CPCM Dielectric	-0.04233771Eh
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	-2279.54330815	Eh
Nuclear Repulsion	3810.64323791	Eh
Electronic Energy	-6090.18654606	Eh
One Electron Energy	-10704.31114785	Eh
Two Electron Energy	4614.12460179	Eh
Potential Energy	-4551.98202458	Eh
Kinetic Energy	2272.43871642	Eh
Virial Ratio	2.00312642
Dispersion correction	-0.037532720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.32206	-45.50684	1.81522
y	-1.02210	0.45943	-0.56267
z	-1.02543	-0.48559	-1.51102
μ [Debye]			6.17128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54330815	Eh
Final Single Point Energy	-2279.58084087
CPCM Dielectric	-0.04233771	Eh
Nuclear Repulsion	3810.64323791	Eh
Dispersion correction	-0.037532720	Eh

Report data

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