Isocycloseram_CONF24_octanol

Title:	Isocycloseram_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348349
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_CONF24_octanol
Cl	-5.454376	1.732194	3.653891
Cl	-6.705970	-2.168512	0.231887
F	-3.842949	3.513545	-0.924796
F	-2.665818	2.929767	-2.631645
F	-4.654729	2.149762	-2.380767
F	-6.846025	-0.616104	2.671678
O	-2.692961	0.309082	-1.906940
O	8.991750	-0.983001	-0.063460
O	6.731452	-2.900068	-1.823844
O	4.741797	-1.092913	2.071114
N	-1.434482	-0.197550	-1.709237
N	5.407020	-0.982324	-0.081455
N	8.590819	-1.756074	-1.149984
C	-2.986761	1.307774	-0.929911
C	-1.635069	1.604791	-0.268451
C	-0.827121	0.470790	-0.815169
C	-4.036337	0.790582	0.040640
C	-3.542100	2.490052	-1.727475
C	0.536348	0.139099	-0.403850
C	6.735873	-1.451742	0.160244
C	-4.803929	-0.318735	-0.288573
C	-4.242081	1.436670	1.254408
C	7.788354	-0.379458	0.406409
C	1.126140	0.824290	0.654688
C	3.124142	-0.470259	0.438999
C	2.410614	0.532074	1.104416
C	1.261769	-0.860245	-1.051532
C	7.315961	-2.152677	-1.060302
C	2.545458	-1.147862	-0.634342
C	4.488664	-0.870664	0.897143
C	-5.192445	0.961234	2.140177
C	-5.751439	-0.789059	0.604950
C	9.659394	-2.322609	-1.929457
C	-5.945051	-0.154022	1.817495
C	2.971056	1.305612	2.262295
C	10.460920	-3.374874	-1.182302
H	-1.686759	1.588793	0.818992
H	-1.192136	2.562077	-0.554694
H	6.721213	-2.174935	0.981943
H	-4.669997	-0.835611	-1.228053
H	-3.660347	2.303995	1.536990
H	7.559253	0.525112	-0.168537
H	7.932937	-0.123052	1.453823
H	0.578626	1.611368	1.158540
H	0.831208	-1.408869	-1.878279
H	5.162963	-0.700804	-1.020528
H	3.098547	-1.929398	-1.140868
H	9.193419	-2.751854	-2.815656
H	10.300724	-1.508349	-2.270401
H	3.999800	1.622433	2.091452
H	2.376276	2.200039	2.443795
H	2.961216	0.715858	3.179368
H	11.230501	-3.778762	-1.840395
H	9.825891	-4.201456	-0.862339
H	10.959787	-2.962685	-0.305529

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	1.718813
Cl2	C32	1.718487
F3	C18	1.335044
F4	C18	1.333695
F5	C18	1.334365
F6	C34	1.324727
O7	N11	1.370960
O7	C14	1.427687
O8	C23	1.425904
O8	N13	1.392452
O9	C28	1.217884
O10	C30	1.221343
N11	C16	1.270796
N12	C30	1.346662
N12	H46	1.010285
N12	C20	1.429903
N13	C28	1.338133
N13	C33	1.438886
C14	C15	1.533890
C14	C18	1.530455
C14	C17	1.520219
C15	H37	1.088788
C15	H38	1.092942
C15	C16	1.495874
C16	C19	1.462276
C17	C21	1.388583
C17	C22	1.390321
C19	C24	1.392065
C19	C27	1.394423
C20	C28	1.522348
C20	H39	1.094720
C20	C23	1.522533
C21	C32	1.384689
C21	H40	1.080612
C22	H41	1.081906
C22	C31	1.383408
C23	H42	1.096037
C23	H43	1.087991
C24	H44	1.083111
C24	C26	1.391948
C25	C29	1.395020
C25	C30	1.494035
C25	C26	1.398776
C26	C35	1.501046
C27	H45	1.081611
C27	C29	1.380083
C29	H47	1.083178
C31	C34	1.383595
C32	C34	1.382398
C33	H49	1.091131
C33	H48	1.089373
C33	C36	1.519193
C35	H51	1.089360
C35	H50	1.089898
C35	H52	1.090380
C36	H53	1.090168
C36	H55	1.089724
C36	H54	1.090356

Solvation input


CPCM Dielectric	-0.04951624Eh
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	-2673.00711852	Eh
Nuclear Repulsion	4076.51828021	Eh
Electronic Energy	-6749.52539873	Eh
One Electron Energy	-11782.96050372	Eh
Two Electron Energy	5033.43510499	Eh
Potential Energy	-5337.87570398	Eh
Kinetic Energy	2664.86858546	Eh
Virial Ratio	2.00305401
Dispersion correction	-0.028768582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	109.25635	-106.45703	2.79932
y	-15.18270	17.37661	2.19390
z	-3.13910	3.24710	0.10800
μ [Debye]			9.04434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00711852	Eh
Final Single Point Energy	-2673.0358871
CPCM Dielectric	-0.04951624	Eh
Nuclear Repulsion	4076.51828021	Eh
Dispersion correction	-0.028768582	Eh

Report data

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