Isocycloseram_CONF48_octanol

Title:	Isocycloseram_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348338
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_CONF48_octanol
Cl	-5.904525	-1.048023	2.741944
Cl	-7.024258	-0.386549	-2.434158
F	-2.110056	4.073297	-0.109723
F	-4.176890	3.721873	-0.597091
F	-3.461818	3.335122	1.396203
F	-7.395132	-1.340351	0.273159
O	-2.431024	1.907299	-1.688386
O	8.372419	-2.818934	-0.563944
O	6.212579	-2.588335	2.116580
O	5.899231	1.325630	-0.522749
N	-1.078280	1.741022	-1.837444
N	5.441247	-0.832458	-0.030957
N	7.810478	-3.253950	0.627984
C	-2.799779	1.817443	-0.311016
C	-1.534582	1.313014	0.392461
C	-0.546906	1.432132	-0.725286
C	-4.023963	0.941650	-0.163470
C	-3.142849	3.254890	0.102310
C	0.890299	1.193316	-0.608663
C	6.796005	-1.261633	0.130866
C	-4.849875	0.706474	-1.255817
C	-4.345990	0.408309	1.078589
C	7.438893	-1.881447	-1.102245
C	1.416183	0.690504	0.577023
C	3.615621	0.679023	-0.359797
C	2.774326	0.417639	0.725290
C	1.752133	1.469906	-1.671286
C	6.879986	-2.429239	1.108823
C	3.102570	1.226754	-1.534271
C	5.091453	0.436653	-0.305107
C	-5.484750	-0.365017	1.222054
C	-5.985163	-0.069955	-1.102327
C	8.163674	-4.585414	1.042539
C	-6.304716	-0.601756	0.133364
C	3.277229	-0.113968	2.037523
C	7.579372	-5.656823	0.139529
H	-1.628205	0.272148	0.709912
H	-1.246621	1.889499	1.272335
H	7.396519	-0.433496	0.518660
H	-4.622764	1.111927	-2.231602
H	-3.714151	0.574495	1.941195
H	6.686072	-2.395822	-1.710354
H	7.992756	-1.179167	-1.721868
H	0.761632	0.499236	1.418979
H	1.371736	1.881857	-2.596249
H	4.712569	-1.527726	0.041960
H	3.768325	1.450034	-2.358357
H	9.251735	-4.661359	1.088780
H	7.794674	-4.693936	2.061735
H	2.543056	0.061780	2.822693
H	3.457282	-1.189658	2.003685
H	4.208239	0.361052	2.345793
H	6.490684	-5.601840	0.117413
H	7.858912	-6.641765	0.513719
H	7.951254	-5.573576	-0.881480

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	1.718364
Cl2	C32	1.718640
F3	C18	1.334694
F4	C18	1.332845
F5	C18	1.335042
F6	C34	1.324414
O7	N11	1.371052
O7	C14	1.428707
O8	C23	1.428328
O8	N13	1.387699
O9	C28	1.219146
O10	C30	1.220718
N11	C16	1.270695
N12	H46	1.009795
N12	C20	1.430296
N12	C30	1.344677
N13	C33	1.438541
N13	C28	1.333105
C14	C18	1.534532
C14	C15	1.532988
C14	C17	1.512418
C15	H38	1.090612
C15	C16	1.496346
C15	H37	1.092219
C16	C19	1.461572
C17	C21	1.389482
C17	C22	1.389556
C19	C27	1.395861
C19	C24	1.391124
C20	H39	1.093989
C20	C23	1.522510
C20	C28	1.525371
C21	H40	1.080800
C21	C32	1.383936
C22	H41	1.082094
C22	C31	1.383976
C23	H42	1.095955
C23	H43	1.088069
C24	H44	1.083471
C24	C26	1.393194
C25	C30	1.496601
C25	C29	1.393779
C25	C26	1.397681
C26	C35	1.502489
C27	H45	1.081648
C27	C29	1.378976
C29	H47	1.082683
C31	C34	1.383342
C32	C34	1.382700
C33	H48	1.091688
C33	H49	1.089357
C33	C36	1.518141
C35	H50	1.089215
C35	H52	1.089704
C35	H51	1.091180
C36	H54	1.090079
C36	H55	1.089810
C36	H53	1.090300

Solvation input


CPCM Dielectric	-0.05138014Eh
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	-2673.00552761	Eh
Nuclear Repulsion	4088.27409363	Eh
Electronic Energy	-6761.27962124	Eh
One Electron Energy	-11806.23149907	Eh
Two Electron Energy	5044.95187783	Eh
Potential Energy	-5337.89265486	Eh
Kinetic Energy	2664.88712725	Eh
Virial Ratio	2.00304643
Dispersion correction	-0.029516407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	100.54510	-99.01590	1.52921
y	-32.01623	29.46035	-2.55588
z	3.67703	-3.11392	0.56311
μ [Debye]			7.70465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00552761	Eh
Final Single Point Energy	-2673.03504402
CPCM Dielectric	-0.05138014	Eh
Nuclear Repulsion	4088.27409363	Eh
Dispersion correction	-0.029516407	Eh

Report data

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