Isocycloseram_CONF54_octanol

Title:	Isocycloseram_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348334
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_CONF54_octanol
Cl	-6.002108	-1.037306	2.824186
Cl	-7.127330	-0.497327	-2.365221
F	-3.489688	3.285799	1.390944
F	-2.139263	3.972171	-0.141137
F	-4.219976	3.664658	-0.598262
F	-7.494106	-1.390437	0.364989
O	-2.527544	1.799950	-1.684867
O	8.791357	-1.595148	-0.540694
O	6.282745	-2.715132	1.545692
O	5.021365	-1.723931	-1.158365
N	-1.213749	1.457718	-1.867097
N	5.620658	-0.120241	0.304015
N	8.058348	-2.575343	0.118921
C	-2.883649	1.733578	-0.302447
C	-1.627448	1.199842	0.397734
C	-0.683919	1.129854	-0.759931
C	-4.122172	0.879513	-0.130146
C	-3.188564	3.182154	0.094429
C	0.706776	0.687927	-0.677402
C	6.957687	-0.599509	0.487169
C	-4.950659	0.621118	-1.214924
C	-4.444666	0.376762	1.124596
C	7.891798	-0.499669	-0.714706
C	1.251362	0.345272	0.555406
C	3.336833	-0.207100	-0.473774
C	2.565934	-0.099085	0.685849
C	1.496131	0.576019	-1.823733
C	7.023428	-2.090973	0.806033
C	2.790600	0.115726	-1.715972
C	4.725599	-0.758772	-0.469666
C	-5.583834	-0.391329	1.287796
C	-6.086877	-0.150275	-1.041928
C	8.682648	-3.867475	0.192250
C	-6.404896	-0.653930	0.205822
C	3.082886	-0.460411	2.048975
C	9.960277	-3.877643	1.014212
H	-1.781589	0.209284	0.828859
H	-1.252456	1.839259	1.198351
H	7.377918	-0.066508	1.344035
H	-4.722822	1.001951	-2.200304
H	-3.811074	0.560171	1.982360
H	7.351989	-0.592284	-1.660087
H	8.488470	0.410150	-0.728692
H	0.644771	0.410648	1.450558
H	1.095483	0.830681	-2.795686
H	5.331222	0.685170	0.835792
H	3.392998	0.013125	-2.609655
H	7.940559	-4.535972	0.626782
H	8.869625	-4.217031	-0.824953
H	2.255893	-0.669303	2.726356
H	3.727355	-1.338590	2.034617
H	3.656676	0.357451	2.490468
H	9.775144	-3.549352	2.037362
H	10.730166	-3.239702	0.580671
H	10.357055	-4.892075	1.053735

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	1.718352
Cl2	C32	1.718747
F3	C18	1.335054
F4	C18	1.334410
F5	C18	1.332832
F6	C34	1.324445
O7	C14	1.429091
O7	N11	1.369813
O8	N13	1.390387
O8	C23	1.428132
O9	C28	1.218721
O10	C30	1.222013
N11	C16	1.270445
N12	C30	1.344409
N12	H46	1.007595
N12	C20	1.432093
N13	C33	1.436918
N13	C28	1.333340
C14	C18	1.532598
C14	C17	1.514283
C14	C15	1.534004
C15	H38	1.091082
C15	C16	1.495103
C15	H37	1.091253
C16	C19	1.461555
C17	C21	1.389209
C17	C22	1.389654
C19	C24	1.390612
C19	C27	1.396309
C20	H39	1.093116
C20	C23	1.525462
C20	C28	1.526585
C21	C32	1.384184
C21	H40	1.080702
C22	H41	1.082052
C22	C31	1.383583
C23	H42	1.092573
C23	H43	1.088110
C24	H44	1.083293
C24	C26	1.393760
C25	C30	1.494333
C25	C29	1.394863
C25	C26	1.396667
C26	C35	1.501968
C27	H45	1.081695
C27	C29	1.378090
C29	H47	1.082626
C31	C34	1.383391
C32	C34	1.382637
C33	H48	1.089221
C33	H49	1.091720
C33	C36	1.519230
C35	H50	1.089219
C35	H52	1.092268
C35	H51	1.089378
C36	H53	1.090360
C36	H55	1.089985
C36	H54	1.089796

Solvation input


CPCM Dielectric	-0.05609608Eh
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	-2673.00550038	Eh
Nuclear Repulsion	4103.95117923	Eh
Electronic Energy	-6776.95667962	Eh
One Electron Energy	-11838.86520443	Eh
Two Electron Energy	5061.90852481	Eh
Potential Energy	-5337.90257610	Eh
Kinetic Energy	2664.89707572	Eh
Virial Ratio	2.00304268
Dispersion correction	-0.029793134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	108.81083	-106.07757	2.73327
y	-22.39698	24.00309	1.60612
z	6.48496	-4.58739	1.89758
μ [Debye]			9.39130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00550038	Eh
Final Single Point Energy	-2673.03529352
CPCM Dielectric	-0.05609608	Eh
Nuclear Repulsion	4103.95117923	Eh
Dispersion correction	-0.029793134	Eh

Report data

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