Isocycloseram_CONF64_octanol

Title:	Isocycloseram_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348328
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_CONF64_octanol
Cl	-5.738466	-2.296772	1.530348
Cl	-6.661449	0.483373	-2.931670
F	-3.592524	2.361841	2.452348
F	-2.292392	3.788725	1.495292
F	-4.316202	3.544608	0.808383
F	-7.064433	-1.587656	-0.945311
O	-2.381705	2.539458	-0.881432
O	7.070970	-3.490236	-0.825592
O	6.597879	-2.331327	2.394075
O	5.931286	1.285870	-0.184500
N	-1.038343	2.401064	-1.107464
N	5.396896	-0.906476	-0.061968
N	6.975122	-3.619609	0.549935
C	-2.780411	1.816276	0.285452
C	-1.501776	1.114712	0.762673
C	-0.518514	1.638483	-0.234613
C	-3.927585	0.888494	-0.055201
C	-3.252801	2.890047	1.273981
C	0.906527	1.312889	-0.245075
C	6.744315	-1.376890	0.127842
C	-4.673695	1.099737	-1.207456
C	-4.253650	-0.156452	0.800927
C	7.367491	-2.110073	-1.049355
C	1.764480	1.869253	-1.195931
C	3.626919	0.698575	-0.253674
C	3.122476	1.588251	-1.215565
C	1.424844	0.436004	0.700860
C	6.763328	-2.470377	1.193795
C	2.775137	0.129098	0.685543
C	5.089802	0.401474	-0.172809
C	-5.315004	-0.990604	0.496886
C	-5.730056	0.257085	-1.505482
C	7.163540	-4.948255	1.067855
C	-6.052755	-0.783914	-0.654744
C	3.985859	2.225642	-2.264714
C	8.608057	-5.410099	0.998205
H	-1.577287	0.027975	0.701113
H	-1.210041	1.354268	1.786712
H	7.362649	-0.539663	0.446591
H	-4.440358	1.905817	-1.888054
H	-3.683501	-0.343590	1.701418
H	6.960560	-1.829629	-2.019183
H	8.451645	-1.962467	-1.050803
H	1.363574	2.542861	-1.943270
H	0.791303	-0.013841	1.453976
H	4.658047	-1.589116	-0.153432
H	3.167268	-0.546468	1.435707
H	6.813277	-4.926372	2.099023
H	6.506706	-5.629431	0.522825
H	4.676217	1.515209	-2.720054
H	3.369145	2.642725	-3.059830
H	4.582821	3.039845	-1.852676
H	9.257457	-4.757654	1.582240
H	8.975887	-5.436442	-0.027380
H	8.689199	-6.417932	1.405486

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	1.718557
Cl2	C32	1.718346
F3	C18	1.335276
F4	C18	1.333786
F5	C18	1.332686
F6	C34	1.324357
O7	N11	1.369257
O7	C14	1.429537
O8	C23	1.429281
O8	N13	1.384918
O9	C28	1.219582
O10	C30	1.220815
N11	C16	1.270284
N12	C20	1.439741
N12	H46	1.010080
N12	C30	1.348082
N13	C33	1.438417
N13	C28	1.334221
C14	C15	1.534549
C14	C18	1.534055
C14	C17	1.514210
C15	C16	1.495232
C15	H38	1.091399
C15	H37	1.091095
C16	C19	1.461801
C17	C21	1.388883
C17	C22	1.389671
C19	C24	1.396335
C19	C27	1.390098
C20	H39	1.088525
C20	C23	1.520427
C20	C28	1.527197
C21	C32	1.383756
C21	H40	1.080474
C22	C31	1.383735
C22	H41	1.082116
C23	H42	1.088489
C23	H43	1.094157
C24	H44	1.083046
C24	C26	1.386903
C25	C29	1.389952
C25	C26	1.404002
C25	C30	1.494936
C26	C35	1.500803
C27	C29	1.384817
C27	H45	1.082090
C29	H47	1.083006
C31	C34	1.383202
C32	C34	1.382595
C33	C36	1.518150
C33	H48	1.089252
C33	H49	1.092012
C35	H52	1.090443
C35	H50	1.090249
C35	H51	1.089268
C36	H53	1.090184
C36	H55	1.090041
C36	H54	1.089870

Solvation input


CPCM Dielectric	-0.05259920Eh
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	-2673.00530041	Eh
Nuclear Repulsion	4083.12204642	Eh
Electronic Energy	-6756.12734683	Eh
One Electron Energy	-11796.01373087	Eh
Two Electron Energy	5039.88638404	Eh
Potential Energy	-5337.89208027	Eh
Kinetic Energy	2664.88677986	Eh
Virial Ratio	2.00304648
Dispersion correction	-0.028691809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	103.09091	-101.68128	1.40962
y	-24.96197	22.01973	-2.94224
z	-3.13914	2.62800	-0.51114
μ [Debye]			8.39374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00530041	Eh
Final Single Point Energy	-2673.03399222
CPCM Dielectric	-0.0525992	Eh
Nuclear Repulsion	4083.12204642	Eh
Dispersion correction	-0.028691809	Eh

Report data

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