Isocycloseram_CONF60_octanol

Title:	Isocycloseram_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348330
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_CONF60_octanol
Cl	-5.791402	-0.466084	3.230935
Cl	-6.553420	-1.486841	-1.952434
F	-2.506381	4.191799	-0.821953
F	-4.449262	3.415635	-1.311466
F	-3.894079	3.696421	0.750189
F	-6.987782	-1.708604	0.901566
O	-2.425140	1.638830	-1.739267
O	8.650678	-2.043851	-0.066789
O	5.933674	-3.741311	1.208144
O	5.665121	1.188897	0.748750
N	-1.096718	1.306380	-1.743501
N	5.279819	-1.025642	0.586879
N	7.945702	-3.184328	0.284300
C	-2.883760	1.888068	-0.408953
C	-1.627848	1.763937	0.464923
C	-0.623096	1.358652	-0.566058
C	-3.990558	0.912495	-0.056074
C	-3.439733	3.315831	-0.446381
C	0.778553	1.050545	-0.286649
C	6.631230	-1.409472	0.882749
C	-4.677912	0.245163	-1.062101
C	-4.337045	0.705628	1.274161
C	7.670005	-1.008170	-0.155687
C	1.666260	0.764002	-1.326053
C	3.449968	0.483503	0.240611
C	3.001282	0.479447	-1.085598
C	1.245556	1.047514	1.023903
C	6.761101	-2.927015	0.834531
C	2.578606	0.768890	1.280947
C	4.898588	0.258302	0.551266
C	-5.350942	-0.179528	1.594216
C	-5.690661	-0.638598	-0.731874
C	8.535623	-4.439494	-0.097621
C	-6.025048	-0.853104	0.592177
C	3.930616	0.182424	-2.225052
C	8.548829	-4.647890	-1.601234
H	-1.731462	1.003855	1.239027
H	-1.330762	2.687653	0.965227
H	6.923413	-1.066243	1.882505
H	-4.429052	0.390440	-2.103716
H	-3.817325	1.212454	2.076442
H	7.224683	-0.985863	-1.156444
H	8.175114	-0.067219	0.045699
H	1.310143	0.770723	-2.348757
H	0.583129	1.263577	1.851989
H	4.584421	-1.751258	0.480244
H	2.937439	0.772227	2.302624
H	9.544756	-4.495129	0.315720
H	7.947849	-5.212423	0.396158
H	4.261333	-0.857623	-2.215210
H	3.442378	0.359583	-3.182063
H	4.824054	0.808280	-2.191312
H	8.982859	-5.621225	-1.829990
H	9.146400	-3.892151	-2.110441
H	7.538689	-4.624448	-2.010673

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	1.719002
Cl2	C32	1.718615
F3	C18	1.333987
F4	C18	1.333222
F5	C18	1.335312
F6	C34	1.324560
O7	C14	1.429051
O7	N11	1.369396
O8	N13	1.385981
O8	C23	1.429076
O9	C28	1.219549
O10	C30	1.221712
N11	C16	1.270206
N12	C30	1.339820
N12	H46	1.010677
N12	C20	1.435680
N13	C28	1.331256
N13	C33	1.438510
C14	C15	1.535051
C14	C18	1.532649
C14	C17	1.516993
C15	H38	1.091703
C15	C16	1.495562
C15	H37	1.089815
C16	C19	1.462060
C17	C22	1.390098
C17	C21	1.389200
C19	C27	1.391276
C19	C24	1.396600
C20	H39	1.096672
C20	C28	1.523853
C20	C23	1.522644
C21	H40	1.080740
C21	C32	1.384104
C22	C31	1.383446
C22	H41	1.081959
C23	H43	1.086775
C23	H42	1.095593
C24	H44	1.082953
C24	C26	1.386028
C25	C29	1.386729
C25	C30	1.498573
C25	C26	1.400059
C26	C35	1.500080
C27	C29	1.385902
C27	H45	1.082229
C29	H47	1.082865
C31	C34	1.382825
C32	C34	1.382367
C33	C36	1.518043
C33	H48	1.091923
C33	H49	1.089365
C35	H50	1.091407
C35	H51	1.088867
C35	H52	1.091360
C36	H55	1.090217
C36	H54	1.089736
C36	H53	1.089997

Solvation input


CPCM Dielectric	-0.04771393Eh
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	-2673.00518246	Eh
Nuclear Repulsion	4085.60662716	Eh
Electronic Energy	-6758.61180961	Eh
One Electron Energy	-11800.96564491	Eh
Two Electron Energy	5042.35383530	Eh
Potential Energy	-5337.89203582	Eh
Kinetic Energy	2664.88685337	Eh
Virial Ratio	2.00304641
Dispersion correction	-0.029537868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	104.66940	-102.58361	2.08580
y	-24.33624	23.42434	-0.91190
z	-8.45850	8.81495	0.35644
μ [Debye]			5.85671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00518246	Eh
Final Single Point Energy	-2673.03472032
CPCM Dielectric	-0.04771393	Eh
Nuclear Repulsion	4085.60662716	Eh
Dispersion correction	-0.029537868	Eh

Report data

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