Isocycloseram_CONF90_octanol

Title:	Isocycloseram_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348316
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H19Cl2F4N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
Isocycloseram_CONF90_octanol
Cl	-7.207601	-1.402990	-1.755005
Cl	-6.253238	-0.055382	3.322132
F	-3.682873	3.365454	0.602015
F	-2.247732	3.568100	-0.992424
F	-4.294715	3.084150	-1.442111
F	-7.700769	-1.214679	1.093785
O	-2.597846	0.978790	-1.793270
O	8.582227	-2.128662	0.941946
O	7.192956	-0.699329	-1.871617
O	5.522731	0.191320	0.616216
N	-1.289479	0.579229	-1.829186
N	5.148093	-1.903154	-0.117358
N	8.551749	-1.218755	-0.111337
C	-2.976790	1.372077	-0.473188
C	-1.727848	1.116031	0.381416
C	-0.774656	0.640596	-0.669640
C	-4.221958	0.621057	-0.047892
C	-3.304568	2.866884	-0.578335
C	0.618268	0.261976	-0.434123
C	6.525819	-2.291477	-0.119856
C	-4.591940	0.600707	1.291707
C	-5.029001	0.009152	-0.998679
C	7.214116	-2.405991	1.236069
C	1.212632	0.528318	0.796555
C	3.288484	-0.385946	0.039064
C	2.547132	0.228324	1.053556
C	1.372913	-0.354940	-1.431588
C	7.434223	-1.297246	-0.839159
C	2.691634	-0.680502	-1.185988
C	4.746047	-0.662610	0.216584
C	-6.196838	-0.621487	-0.605011
C	-5.766252	-0.022863	1.674262
C	9.814425	-0.615000	-0.439494
C	-6.571987	-0.627082	0.725733
C	3.129550	0.563894	2.395243
C	10.860769	-1.611320	-0.908198
H	-1.889721	0.345144	1.135906
H	-1.355230	1.998497	0.903642
H	6.594226	-3.238430	-0.661980
H	-3.975801	1.061339	2.052629
H	-4.761893	0.008824	-2.045756
H	6.820421	-1.682994	1.955087
H	7.171067	-3.403552	1.668224
H	0.634380	0.994336	1.585325
H	0.934161	-0.581632	-2.393882
H	4.464077	-2.591656	-0.385094
H	3.272569	-1.147793	-1.971519
H	9.602987	0.116100	-1.218832
H	10.168855	-0.059708	0.430991
H	3.771102	1.443798	2.343302
H	2.337608	0.778695	3.111228
H	3.729026	-0.251351	2.800421
H	10.516948	-2.164756	-1.782337
H	11.125153	-2.324626	-0.128099
H	11.769066	-1.076294	-1.185315

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	C31	1.718975
Cl2	C32	1.718630
F3	C18	1.336006
F4	C18	1.334195
F5	C18	1.331805
F6	C34	1.324719
O7	N11	1.368489
O7	C14	1.428597
O8	C23	1.426586
O8	N13	1.392216
O9	C28	1.217244
O10	C30	1.221532
N11	C16	1.270179
N12	C20	1.431408
N12	H46	1.006775
N12	C30	1.346145
N13	C28	1.335945
N13	C33	1.437553
C14	C17	1.515042
C14	C18	1.533930
C14	C15	1.534850
C15	H38	1.091013
C15	C16	1.496440
C15	H37	1.090745
C16	C19	1.462552
C17	C21	1.389902
C17	C22	1.389152
C19	C24	1.392399
C19	C27	1.394636
C20	C23	1.524926
C20	C28	1.526791
C20	H39	1.093297
C21	H40	1.082040
C21	C32	1.383545
C22	H41	1.080610
C22	C31	1.384386
C23	H43	1.087998
C23	H42	1.093027
C24	H44	1.083377
C24	C26	1.391739
C25	C30	1.494171
C25	C29	1.394183
C25	C26	1.398615
C26	C35	1.500647
C27	H45	1.081620
C27	C29	1.380339
C29	H47	1.083008
C31	C34	1.382623
C32	C34	1.383473
C33	H48	1.089303
C33	H49	1.091657
C33	C36	1.518938
C35	H51	1.089012
C35	H50	1.090192
C35	H52	1.090030
C36	H53	1.090240
C36	H54	1.089614
C36	H55	1.089977

Solvation input


CPCM Dielectric	-0.05625389Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2673.00619587	Eh
Nuclear Repulsion	4090.83560731	Eh
Electronic Energy	-6763.84180318	Eh
One Electron Energy	-11812.66120843	Eh
Two Electron Energy	5048.81940525	Eh
Potential Energy	-5337.89444415	Eh
Kinetic Energy	2664.88824828	Eh
Virial Ratio	2.00304626
Dispersion correction	-0.029301933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	111.35510	-110.05960	1.29549
y	-17.45936	15.09585	-2.36350
z	4.40574	-2.01986	2.38587
μ [Debye]			9.14935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00619587	Eh
Final Single Point Energy	-2673.0354978
CPCM Dielectric	-0.05625389	Eh
Nuclear Repulsion	4090.83560731	Eh
Dispersion correction	-0.029301933	Eh

Report data

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