Cycloprothrin_CONF31_octanol

Title:	Cycloprothrin_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454842
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_CONF31_octanol
Cl	-3.805970	-2.650709	0.708523
Cl	-4.939258	-0.272094	-0.523990
O	-1.966264	1.218268	-0.153982
O	-2.069978	0.928094	-2.376797
O	2.595065	-2.551520	1.460355
O	3.186442	0.890692	0.500241
N	-3.144551	4.253443	0.548951
C	-2.258884	-0.958760	-0.899741
C	-3.632567	-1.443762	-0.540517
C	-3.042611	-1.825623	-1.844354
C	-1.033168	-1.464175	-0.213484
C	-2.113721	0.492234	-1.262114
C	-0.038018	-2.095145	-0.954910
C	-0.800468	-1.215274	1.133767
C	1.159459	-2.460773	-0.370369
C	0.397675	-1.572229	1.733596
C	-1.365499	2.509648	-0.232298
C	1.394417	-2.189277	0.978897
C	-0.121974	2.475839	0.624350
C	-2.360706	3.485075	0.212348
C	0.962301	1.762428	0.119520
C	-0.067303	3.039070	1.889753
C	2.944950	-2.202759	2.794927
C	2.105252	1.619542	0.891413
C	1.084074	2.885695	2.651764
C	2.169308	2.182038	2.162105
C	4.354728	-2.676680	3.045386
C	3.520278	0.751965	-0.820368
C	3.481619	1.814337	-1.715484
C	3.974855	-0.495346	-1.223521
C	3.876062	1.606829	-3.029619
C	4.375755	-0.685123	-2.538151
C	4.319202	0.359823	-3.449462
H	-2.720835	-2.852177	-1.966659
H	-3.456457	-1.373613	-2.737512
H	-0.193057	-2.297567	-2.007863
H	-1.553254	-0.726760	1.738510
H	1.924801	-2.949271	-0.960256
H	0.537372	-1.353905	2.783408
H	-1.108380	2.758161	-1.266521
H	0.901041	1.314646	-0.865744
H	-0.904515	3.592317	2.295692
H	2.873489	-1.118451	2.931991
H	2.255075	-2.674235	3.502479
H	1.134912	3.323475	3.639814
H	3.064731	2.063752	2.759298
H	5.066767	-2.195709	2.373723
H	4.441378	-3.757411	2.928271
H	4.642535	-2.429280	4.067369
H	3.150771	2.796381	-1.401366
H	4.018779	-1.310192	-0.512763
H	3.839593	2.433438	-3.727477
H	4.726845	-1.660859	-2.848395
H	4.622295	0.205912	-4.476714

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	1.745534
Cl2	C9	1.755141
O3	C17	1.426434
O3	C12	1.332976
O4	C12	1.197667
O5	C18	1.343346
O5	C23	1.423073
O6	C28	1.369197
O6	C24	1.361326
N7	C20	1.148087
C8	C9	1.500425
C8	C10	1.502655
C8	C11	1.492907
C8	C12	1.502588
C9	C10	1.481167
C10	H35	1.083196
C10	H34	1.082733
C11	C14	1.389671
C11	C13	1.392178
C13	H36	1.083384
C13	C15	1.381783
C14	C16	1.386636
C14	H37	1.082149
C15	C18	1.396221
C15	H38	1.082749
C16	H39	1.081335
C16	C18	1.394207
C17	H40	1.094297
C17	C19	1.510412
C17	C20	1.462739
C19	C21	1.392645
C19	C22	1.386168
C21	H41	1.083977
C21	C24	1.386568
C22	C25	1.389192
C22	H42	1.082494
C23	C27	1.508246
C23	H43	1.095270
C23	H44	1.094919
C24	C26	1.391101
C25	H45	1.081887
C25	C26	1.382979
C26	H46	1.082780
C27	H47	1.090625
C27	H49	1.090178
C27	H48	1.090506
C28	C30	1.387428
C28	C29	1.389734
C29	C31	1.387658
C29	H50	1.082839
C30	C32	1.387439
C30	H51	1.082165
C31	C33	1.388404
C31	H52	1.082413
C32	C33	1.387659
C32	H53	1.082394
C33	H54	1.082035

Solvation input


CPCM Dielectric	-0.03451479Eh
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	-2279.55798408	Eh
Nuclear Repulsion	3811.96487938	Eh
Electronic Energy	-6091.52286346	Eh
One Electron Energy	-10706.05279455	Eh
Two Electron Energy	4614.52993109	Eh
Potential Energy	-4551.99174058	Eh
Kinetic Energy	2272.43375649	Eh
Virial Ratio	2.00313507
Dispersion correction	-0.036613370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.02272	-44.43461	2.58811
y	-3.74593	2.66178	-1.08415
z	5.57017	-5.24325	0.32693
μ [Debye]			7.18057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55798408	Eh
Final Single Point Energy	-2279.59459745
CPCM Dielectric	-0.03451479	Eh
Nuclear Repulsion	3811.96487938	Eh
Dispersion correction	-0.036613370	Eh

Report data

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