Isocycloseram_CONF93_octanol

Title:	Isocycloseram_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348315
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_CONF93_octanol
Cl	-6.146095	-2.212810	1.416022
Cl	-6.683936	0.526130	-3.135737
F	-3.867529	2.303005	2.374795
F	-2.470076	3.695674	1.509976
F	-4.442221	3.492164	0.676586
F	-7.304116	-1.480970	-1.137869
O	-2.415726	2.423824	-0.860745
O	8.496987	-2.289082	-0.685190
O	6.646569	-1.836328	2.188605
O	4.691198	-2.148234	-0.215006
N	-1.098476	2.115420	-1.079681
N	5.685790	-0.137014	-0.045886
N	7.948611	-2.704194	0.526037
C	-2.920845	1.723642	0.277461
C	-1.708313	0.970677	0.839897
C	-0.674116	1.323149	-0.182067
C	-4.081195	0.835170	-0.127491
C	-3.430277	2.817524	1.223211
C	0.693248	0.803228	-0.183801
C	7.014819	-0.661745	0.056963
C	-4.753125	1.063927	-1.321007
C	-4.508502	-0.174666	0.726239
C	7.585605	-1.317555	-1.195513
C	1.631646	1.227817	-1.125179
C	3.274713	-0.250486	-0.205583
C	2.925581	0.721943	-1.152690
C	1.064063	-0.158182	0.752294
C	7.151518	-1.786532	1.082046
C	2.339930	-0.689505	0.724568
C	4.607273	-0.930031	-0.171280
C	-5.597493	-0.955038	0.381377
C	-5.838367	0.274363	-1.660484
C	8.586825	-3.841136	1.132038
C	-6.263734	-0.729213	-0.809606
C	3.884147	1.208220	-2.202126
C	10.025682	-3.582046	1.544897
H	-1.871815	-0.106079	0.884953
H	-1.400972	1.287059	1.838896
H	7.660387	0.155208	0.389929
H	-4.440759	1.845463	-1.998767
H	-3.999844	-0.375985	1.659932
H	6.806792	-1.796647	-1.794803
H	8.154773	-0.637334	-1.825864
H	1.347481	1.965933	-1.865266
H	0.362937	-0.513100	1.495912
H	5.563625	0.858569	0.047525
H	2.613374	-1.450673	1.443954
H	7.979106	-4.100480	1.998362
H	8.525290	-4.681110	0.437541
H	4.477025	0.398206	-2.627125
H	3.346457	1.686034	-3.019828
H	4.581293	1.948325	-1.803821
H	10.090272	-2.754520	2.251950
H	10.661972	-3.357372	0.689284
H	10.428316	-4.471136	2.030677

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	1.718559
Cl2	C32	1.718937
F3	C18	1.334940
F4	C18	1.332429
F5	C18	1.333405
F6	C34	1.324874
O7	N11	1.370472
O7	C14	1.428605
O8	N13	1.392877
O8	C23	1.426503
O9	C28	1.217344
O10	C30	1.221873
N11	C16	1.270231
N12	C20	1.432564
N12	H46	1.007390
N12	C30	1.344544
N13	C28	1.336640
N13	C33	1.437773
C14	C15	1.534120
C14	C18	1.533148
C14	C17	1.516503
C15	C16	1.496065
C15	H38	1.092042
C15	H37	1.090030
C16	C19	1.462876
C17	C22	1.389682
C17	C21	1.388632
C19	C27	1.392152
C19	C24	1.395371
C20	H39	1.093177
C20	C23	1.524657
C20	C28	1.527949
C21	H40	1.080615
C21	C32	1.384343
C22	C31	1.383406
C22	H41	1.082148
C23	H43	1.088115
C23	H42	1.093265
C24	H44	1.083187
C24	C26	1.389580
C25	C29	1.389870
C25	C26	1.401614
C25	C30	1.496220
C26	C35	1.502208
C27	C29	1.382356
C27	H45	1.081902
C29	H47	1.082435
C31	C34	1.383226
C32	C34	1.382785
C33	C36	1.519174
C33	H48	1.089541
C33	H49	1.091636
C35	H52	1.091977
C35	H51	1.089061
C35	H50	1.090069
C36	H53	1.090365
C36	H55	1.090219
C36	H54	1.089687

Solvation input


CPCM Dielectric	-0.05677427Eh
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	-2673.00534634	Eh
Nuclear Repulsion	4097.55985732	Eh
Electronic Energy	-6770.56520366	Eh
One Electron Energy	-11826.07913476	Eh
Two Electron Energy	5055.51393110	Eh
Potential Energy	-5337.88051121	Eh
Kinetic Energy	2664.87516487	Eh
Virial Ratio	2.00305087
Dispersion correction	-0.029546910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	110.40327	-107.64147	2.76180
y	-18.04969	18.97757	0.92787
z	-0.29709	0.08628	-0.21082
μ [Debye]			7.42491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00534634	Eh
Final Single Point Energy	-2673.03489325
CPCM Dielectric	-0.05677427	Eh
Nuclear Repulsion	4097.55985732	Eh
Dispersion correction	-0.029546910	Eh

Report data

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