Isocycloseram_CONF47_water

Title:	Isocycloseram_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348290
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_CONF47_water
Cl	-6.953512	-0.947584	-2.144938
Cl	-5.677145	-0.820636	3.035895
F	-3.610780	3.462649	1.052074
F	-2.306765	4.112202	-0.533722
F	-4.341308	3.576754	-0.971521
F	-7.189967	-1.556912	0.678426
O	-2.509801	1.737803	-1.849593
O	8.558868	-2.459623	-0.292923
O	6.091022	-2.875838	2.080422
O	5.824940	1.065323	-0.874934
N	-1.165270	1.511816	-2.013141
N	5.372555	-0.869778	0.181205
N	7.938651	-3.119585	0.759320
C	-2.850259	1.806055	-0.463515
C	-1.548016	1.471891	0.273248
C	-0.602656	1.372911	-0.878611
C	-4.009674	0.879114	-0.167215
C	-3.283251	3.257391	-0.225317
C	0.827876	1.103508	-0.756951
C	6.749604	-1.199067	0.411872
C	-4.262533	0.494225	1.143818
C	-4.842884	0.446831	-1.190917
C	7.570143	-1.566385	-0.815611
C	1.387832	0.928489	0.504300
C	3.541744	0.551544	-0.460687
C	2.740472	0.645900	0.679644
C	1.650004	1.021739	-1.882334
C	6.856125	-2.490104	1.208593
C	2.995513	0.763225	-1.725931
C	5.011194	0.286009	-0.391940
C	-5.912680	-0.381976	-0.899862
C	-5.339584	-0.326640	1.425153
C	8.427796	-4.441456	1.054693
C	-6.163386	-0.765697	0.404600
C	3.280466	0.478375	2.070945
C	8.111480	-5.448867	-0.034606
H	-1.604299	0.520709	0.805070
H	-1.236194	2.222290	1.001076
H	7.243718	-0.402914	0.981616
H	-3.622524	0.813094	1.955790
H	-4.668741	0.733679	-2.218046
H	6.949626	-2.075506	-1.560192
H	8.096039	-0.734096	-1.275426
H	0.767409	1.016350	1.387633
H	1.244558	1.164328	-2.874502
H	4.663923	-1.472757	0.574983
H	3.629482	0.705331	-2.601321
H	9.502321	-4.381727	1.233879
H	7.966858	-4.731105	1.997789
H	4.243558	0.971369	2.200730
H	2.592022	0.903336	2.799390
H	3.413286	-0.573164	2.331348
H	8.572811	-5.177447	-0.983291
H	7.036087	-5.541337	-0.184521
H	8.498250	-6.425687	0.254002

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	1.718563
Cl2	C32	1.718275
F3	C18	1.334591
F4	C18	1.333919
F5	C18	1.333528
F6	C34	1.324715
O7	N11	1.373165
O7	C14	1.428909
O8	C23	1.431312
O8	N13	1.388321
O9	C28	1.222399
O10	C30	1.225886
N11	C16	1.273965
N12	H46	1.010349
N12	C20	1.434539
N12	C30	1.339746
N13	C28	1.330397
N13	C33	1.440087
C14	C18	1.533166
C14	C15	1.533076
C14	C17	1.513690
C15	H38	1.090901
C15	C16	1.493413
C15	H37	1.091215
C16	C19	1.460754
C17	C22	1.388911
C17	C21	1.389563
C19	C27	1.396090
C19	C24	1.391020
C20	H39	1.096639
C20	C28	1.520818
C20	C23	1.521487
C21	H40	1.081937
C21	C32	1.383115
C22	H41	1.080556
C22	C31	1.384232
C23	H42	1.094827
C23	H43	1.086601
C24	H44	1.083015
C24	C26	1.392924
C25	C30	1.494831
C25	C29	1.394281
C25	C26	1.396887
C26	C35	1.501791
C27	H45	1.081256
C27	C29	1.379016
C29	H47	1.082394
C31	C34	1.382648
C32	C34	1.383094
C33	H49	1.088940
C33	H48	1.090999
C33	C36	1.517071
C35	H51	1.088659
C35	H50	1.089694
C35	H52	1.091414
C36	H55	1.089524
C36	H53	1.089265
C36	H54	1.089723

Solvation input


CPCM Dielectric	-0.05868274Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2672.99628466	Eh
Nuclear Repulsion	4085.85413370	Eh
Electronic Energy	-6758.85041835	Eh
One Electron Energy	-11801.28888797	Eh
Two Electron Energy	5042.43846961	Eh
Potential Energy	-5337.87406595	Eh
Kinetic Energy	2664.87778129	Eh
Virial Ratio	2.00304648
Dispersion correction	-0.029336014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	102.28559	-100.42383	1.86176
y	-27.81946	26.03790	-1.78156
z	3.97609	-2.56106	1.41503
μ [Debye]			7.47238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99628466	Eh
Final Single Point Energy	-2673.02562067
CPCM Dielectric	-0.05868274	Eh
Nuclear Repulsion	4085.8541337	Eh
Dispersion correction	-0.029336014	Eh

Report data

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