Isocycloseram_CONF50_octanol

Title:	Isocycloseram_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348336
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_CONF50_octanol
Cl	-6.909789	-1.024757	-2.143608
Cl	-5.688163	-0.784797	3.048028
F	-3.623680	3.458435	1.029673
F	-2.312193	4.105087	-0.550806
F	-4.341523	3.557567	-0.999193
F	-7.172308	-1.578445	0.688825
O	-2.498672	1.720087	-1.855034
O	8.538231	-2.464664	-0.287913
O	6.078062	-2.870703	2.092386
O	5.838003	1.035876	-0.931559
N	-1.152461	1.515468	-2.008734
N	5.379980	-0.838196	0.224897
N	7.904283	-3.135931	0.746197
C	-2.845945	1.796056	-0.471404
C	-1.544904	1.472783	0.273381
C	-0.592849	1.384463	-0.875858
C	-4.000418	0.863700	-0.172097
C	-3.287035	3.247597	-0.245056
C	0.840489	1.126443	-0.752915
C	6.754278	-1.184151	0.441172
C	-4.264384	0.501299	1.143367
C	-4.818686	0.403938	-1.195794
C	7.559420	-1.554374	-0.796626
C	1.401928	0.944762	0.506193
C	3.555193	0.569409	-0.462415
C	2.754366	0.657697	0.679288
C	1.662135	1.054598	-1.879286
C	6.843738	-2.487791	1.223864
C	3.007290	0.795061	-1.725000
C	5.023832	0.292498	-0.402978
C	-5.886359	-0.426448	-0.899296
C	-5.337584	-0.322501	1.430456
C	8.397398	-4.453792	1.044564
C	-6.148406	-0.786224	0.410030
C	3.288287	0.477819	2.072319
C	8.074170	-5.465691	-0.039554
H	-1.597334	0.519689	0.802738
H	-1.244795	2.225015	1.004332
H	7.264509	-0.398490	1.012146
H	-3.636315	0.841121	1.956284
H	-4.635148	0.671631	-2.226706
H	6.922680	-2.048876	-1.539388
H	8.094196	-0.727476	-1.256899
H	0.781476	1.025259	1.390527
H	1.254553	1.204767	-2.869980
H	4.669528	-1.435121	0.623753
H	3.641465	0.747571	-2.601130
H	9.473899	-4.391453	1.215379
H	7.942469	-4.741302	1.991823
H	4.271908	0.928609	2.202384
H	2.618369	0.938077	2.797718
H	3.373702	-0.576499	2.343671
H	8.462472	-6.443059	0.247182
H	8.528030	-5.197006	-0.993087
H	6.997474	-5.559334	-0.181939

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	1.718632
Cl2	C32	1.718477
F3	C18	1.335184
F4	C18	1.333825
F5	C18	1.332947
F6	C34	1.324279
O7	N11	1.370320
O7	C14	1.428566
O8	C23	1.430206
O8	N13	1.386316
O9	C28	1.219513
O10	C30	1.222654
N11	C16	1.270329
N12	H46	1.010024
N12	C20	1.433581
N12	C30	1.341468
N13	C28	1.331543
N13	C33	1.438382
C14	C18	1.533873
C14	C15	1.533596
C14	C17	1.513830
C15	H38	1.090966
C15	C16	1.494978
C15	H37	1.091493
C16	C19	1.461556
C17	C22	1.388848
C17	C21	1.389769
C19	C27	1.396057
C19	C24	1.390530
C20	H39	1.097092
C20	C28	1.523183
C20	C23	1.522321
C21	H40	1.082028
C21	C32	1.383049
C22	H41	1.080798
C22	C31	1.384694
C23	H42	1.096205
C23	H43	1.087013
C24	H44	1.083276
C24	C26	1.393362
C25	C30	1.495698
C25	C29	1.394718
C25	C26	1.397356
C26	C35	1.502652
C27	H45	1.081734
C27	C29	1.378625
C29	H47	1.082607
C31	C34	1.382911
C32	C34	1.383380
C33	H49	1.089460
C33	H48	1.091750
C33	C36	1.517804
C35	H51	1.089418
C35	H50	1.089788
C35	H52	1.092023
C36	H53	1.090066
C36	H54	1.089681
C36	H55	1.090099

Solvation input


CPCM Dielectric	-0.04761587Eh
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	-2673.00619836	Eh
Nuclear Repulsion	4087.00725354	Eh
Electronic Energy	-6760.01345190	Eh
One Electron Energy	-11803.65418402	Eh
Two Electron Energy	5043.64073212	Eh
Potential Energy	-5337.89367299	Eh
Kinetic Energy	2664.88747463	Eh
Virial Ratio	2.00304655
Dispersion correction	-0.029307750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	102.10391	-100.30545	1.79846
y	-27.61529	25.97976	-1.63553
z	4.10691	-2.74321	1.36370
μ [Debye]			7.08478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00619836	Eh
Final Single Point Energy	-2673.03550611
CPCM Dielectric	-0.04761587	Eh
Nuclear Repulsion	4087.00725354	Eh
Dispersion correction	-0.029307750	Eh

Report data

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