Cycloprothrin_CONF20_water

Title:	Cycloprothrin_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454859
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_CONF20_water
Cl	-3.786181	-2.952046	0.131381
Cl	-5.140763	-0.409448	-0.241504
O	-2.293380	1.154575	0.471826
O	-2.464396	1.542715	-1.724368
O	2.617334	-2.671830	0.585056
O	2.767242	1.207782	0.712006
N	-2.125314	2.885588	3.273548
C	-2.451212	-0.718538	-0.909339
C	-3.763597	-1.405237	-0.673659
C	-3.231036	-1.307095	-2.051974
C	-1.152043	-1.313578	-0.477095
C	-2.429168	0.778295	-0.799625
C	-0.159378	-1.556892	-1.422409
C	-0.864344	-1.540506	0.862706
C	1.087218	-2.013470	-1.039171
C	0.381786	-1.999714	1.262644
C	-1.902782	2.508947	0.698527
C	1.373942	-2.230484	0.309858
C	-0.480040	2.744869	0.251292
C	-2.034287	2.701059	2.142297
C	0.516723	1.869287	0.669145
C	-0.185410	3.796259	-0.602111
C	2.968965	-3.021565	1.921797
C	1.814639	2.061085	0.228191
C	1.124037	3.980255	-1.027208
C	2.128758	3.118864	-0.619029
C	3.368034	-1.828094	2.761561
C	3.746297	0.728121	-0.121804
C	3.485062	0.358803	-1.434914
C	5.010360	0.564048	0.425728
C	4.507452	-0.189732	-2.196842
C	6.019277	0.003800	-0.344702
C	5.774257	-0.372320	-1.658370
H	-2.843529	-2.211266	-2.503786
H	-3.730383	-0.636685	-2.740495
H	-0.361026	-1.389491	-2.473432
H	-1.613241	-1.353296	1.621220
H	1.850329	-2.203694	-1.783038
H	0.557259	-2.159896	2.317088
H	-2.584566	3.209175	0.205564
H	0.297193	1.043260	1.335643
H	-0.968293	4.465777	-0.933836
H	2.161145	-3.588278	2.392693
H	3.814674	-3.701387	1.819781
H	1.365473	4.801483	-1.688291
H	3.145721	3.275673	-0.955819
H	4.240100	-1.326944	2.342403
H	3.632570	-2.172060	3.762155
H	2.567421	-1.095682	2.865381
H	2.499331	0.485531	-1.863197
H	5.198223	0.862759	1.449049
H	4.304799	-0.481943	-3.218931
H	7.003003	-0.131041	0.085330
H	6.563573	-0.805478	-2.257826

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	1.743909
Cl2	C9	1.753551
O3	C17	1.427685
O3	C12	1.332896
O4	C12	1.200304
O5	C18	1.347792
O5	C23	1.425775
O6	C28	1.372539
O6	C24	1.367353
N7	C20	1.149811
C8	C9	1.499818
C8	C10	1.503376
C8	C11	1.492899
C8	C12	1.501010
C9	C10	1.480880
C10	H35	1.082986
C10	H34	1.082507
C11	C14	1.389005
C11	C13	1.392194
C13	H36	1.083206
C13	C15	1.381787
C14	C16	1.386962
C14	H37	1.082237
C15	C18	1.396132
C15	H38	1.082526
C16	H39	1.080880
C16	C18	1.394787
C17	C19	1.509925
C17	C20	1.462420
C17	H40	1.094605
C19	C21	1.390964
C19	C22	1.385830
C21	H41	1.083851
C21	C24	1.384129
C22	C25	1.388961
C22	H42	1.082221
C23	H44	1.089857
C23	C27	1.512889
C23	H43	1.093380
C24	C26	1.391168
C25	C26	1.384944
C25	H45	1.081544
C26	H46	1.082696
C27	H47	1.089653
C27	H48	1.090633
C27	H49	1.090040
C28	C30	1.387287
C28	C29	1.388848
C29	C31	1.388058
C29	H50	1.082198
C30	H51	1.082454
C30	C32	1.387571
C31	H52	1.082184
C31	C33	1.388555
C32	H53	1.082047
C32	C33	1.388245
C33	H54	1.081662

Solvation input


CPCM Dielectric	-0.04260716Eh
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	-2279.54331138	Eh
Nuclear Repulsion	3815.68156510	Eh
Electronic Energy	-6095.22487648	Eh
One Electron Energy	-10714.38066628	Eh
Two Electron Energy	4619.15578980	Eh
Potential Energy	-4551.98215493	Eh
Kinetic Energy	2272.43884355	Eh
Virial Ratio	2.00312636
Dispersion correction	-0.037612503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.88177	-45.11436	1.76741
y	-0.41005	-0.04808	-0.45813
z	0.09034	-1.55227	-1.46194
μ [Debye]			5.94523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54331138	Eh
Final Single Point Energy	-2279.58092388
CPCM Dielectric	-0.04260716	Eh
Nuclear Repulsion	3815.6815651	Eh
Dispersion correction	-0.037612503	Eh

Report data

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