Isocycloseram_CONF43_water

Title:	Isocycloseram_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348293
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_CONF43_water
Cl	-6.378926	-1.565442	-2.324628
Cl	-6.688595	3.622715	-1.115326
F	-2.378133	-0.027741	3.133586
F	-4.359155	0.746656	2.817555
F	-3.851084	-1.221171	2.112789
F	-7.457006	1.119371	-2.360324
O	-2.411728	1.908244	1.248022
O	8.083757	-3.385543	-0.646349
O	7.319325	-1.230337	1.930816
O	5.440256	0.631066	-1.726638
N	-1.070477	1.977831	0.960448
N	5.369414	-1.083520	-0.249678
N	8.079923	-2.991192	0.691343
C	-2.938080	0.620827	0.923453
C	-1.753332	-0.143772	0.319295
C	-0.671679	0.875975	0.460525
C	-4.136175	0.769979	0.009455
C	-3.387098	0.021105	2.262821
C	0.721554	0.664966	0.073550
C	6.716409	-1.527318	-0.433650
C	-4.774668	1.997104	-0.112939
C	-4.622924	-0.337823	-0.674649
C	6.880407	-2.839606	-1.186408
C	1.664863	1.688273	0.187194
C	3.397224	0.222875	-0.569830
C	2.999532	1.496401	-0.136554
C	1.130325	-0.581480	-0.387996
C	7.398138	-1.857050	0.886338
C	2.463687	-0.798006	-0.694814
C	4.826417	-0.047153	-0.913402
C	-5.745594	-0.214333	-1.473062
C	-5.889300	2.112738	-0.925770
C	9.152691	-3.535038	1.485714
C	-6.380688	1.008353	-1.596259
C	3.965946	2.634215	0.012969
C	10.522875	-3.015660	1.087992
H	-1.912694	-0.395511	-0.730324
H	-1.507917	-1.074100	0.833880
H	7.293866	-0.730129	-0.909464
H	-4.414928	2.873335	0.406863
H	-4.133228	-1.300188	-0.606843
H	6.035112	-3.508006	-0.992096
H	7.022138	-2.724921	-2.258329
H	1.358459	2.662336	0.546704
H	0.425710	-1.394914	-0.498712
H	4.792608	-1.590745	0.406650
H	2.769147	-1.776099	-1.043801
H	8.927467	-3.277258	2.519523
H	9.107617	-4.622091	1.415197
H	4.874389	2.334843	0.536961
H	4.265665	3.035897	-0.955539
H	3.511296	3.446775	0.577194
H	11.277275	-3.452615	1.742076
H	10.578125	-1.931636	1.188080
H	10.778865	-3.282532	0.063116

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	1.718071
Cl2	C32	1.718963
F3	C18	1.333652
F4	C18	1.333810
F5	C18	1.334557
F6	C34	1.324606
O7	N11	1.373498
O7	C14	1.428228
O8	N13	1.394614
O8	C23	1.427502
O9	C28	1.220621
O10	C30	1.223982
N11	C16	1.273990
N12	H46	1.010321
N12	C30	1.345151
N12	C20	1.430104
N13	C28	1.337584
N13	C33	1.441397
C14	C18	1.534663
C14	C15	1.534029
C14	C17	1.514289
C15	H38	1.091117
C15	H37	1.091086
C15	C16	1.493253
C16	C19	1.461291
C17	C21	1.388701
C17	C22	1.390017
C19	C24	1.396390
C19	C27	1.390592
C20	H39	1.093328
C20	C28	1.521790
C20	C23	1.521723
C21	C32	1.384366
C21	H40	1.080457
C22	H41	1.081918
C22	C31	1.383149
C23	H43	1.087315
C23	H42	1.095007
C24	H44	1.082557
C24	C26	1.386712
C25	C29	1.388996
C25	C30	1.494506
C25	C26	1.402767
C26	C35	1.500311
C27	C29	1.385235
C27	H45	1.081857
C29	H47	1.082480
C31	C34	1.383287
C32	C34	1.382275
C33	C36	1.518335
C33	H48	1.089008
C33	H49	1.090270
C35	H52	1.088720
C35	H50	1.090624
C35	H51	1.090499
C36	H54	1.090036
C36	H53	1.089897
C36	H55	1.089551

Solvation input


CPCM Dielectric	-0.06482796Eh
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	-2672.99729133	Eh
Nuclear Repulsion	4064.49655334	Eh
Electronic Energy	-6737.49384467	Eh
One Electron Energy	-11758.83585152	Eh
Two Electron Energy	5021.34200685	Eh
Potential Energy	-5337.86555396	Eh
Kinetic Energy	2664.86826264	Eh
Virial Ratio	2.00305044
Dispersion correction	-0.028675383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	110.58360	-109.22905	1.35455
y	-18.96186	15.15938	-3.80248
z	1.36190	-2.02254	-0.66064
μ [Debye]			10.39658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99729133	Eh
Final Single Point Energy	-2673.02596671
CPCM Dielectric	-0.06482796	Eh
Nuclear Repulsion	4064.49655334	Eh
Dispersion correction	-0.028675383	Eh

Report data

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