Isocycloseram_CONF105_water

Title:	Isocycloseram_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348313
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_CONF105_water
Cl	-6.054180	-0.098086	3.413293
Cl	-7.160648	-1.141496	-1.701416
F	-2.170635	3.847379	-0.794270
F	-4.251342	3.460817	-1.176133
F	-3.534017	3.582545	0.850176
F	-7.530702	-1.187128	1.168006
O	-2.626371	1.347295	-1.751037
O	8.745878	-1.338217	0.618029
O	6.450224	-3.077944	-1.270337
O	5.534724	-0.122561	-1.076486
N	-1.315906	0.958076	-1.872267
N	5.151579	-1.363907	0.759776
N	8.301375	-1.948263	-0.556912
C	-2.946269	1.646554	-0.391723
C	-1.674636	1.299665	0.393517
C	-0.760107	0.926876	-0.726464
C	-4.182598	0.877043	0.025080
C	-3.230667	3.152721	-0.376200
C	0.637474	0.531616	-0.572727
C	6.495343	-1.848440	0.858352
C	-5.007398	0.304030	-0.934422
C	-4.500961	0.759484	1.373283
C	7.567243	-0.837130	1.247881
C	1.289251	0.737976	0.638052
C	3.315669	-0.162626	-0.254714
C	2.628718	0.400209	0.823211
C	1.342865	-0.031110	-1.637745
C	7.040642	-2.383408	-0.459132
C	2.671020	-0.358840	-1.476141
C	4.762431	-0.529117	-0.215695
C	-5.635156	0.065399	1.754995
C	-6.133821	-0.397806	-0.540777
C	9.345227	-2.452501	-1.411386
C	-6.450450	-0.514075	0.799420
C	3.275984	0.685126	2.147443
C	10.122566	-3.606244	-0.803448
H	-1.819568	0.452811	1.065880
H	-1.283304	2.119233	0.997321
H	6.486095	-2.683731	1.563255
H	-4.782218	0.380353	-1.988188
H	-3.869280	1.187777	2.140329
H	7.332718	0.166890	0.885626
H	7.761637	-0.797561	2.316979
H	0.759741	1.191546	1.467059
H	0.858547	-0.210301	-2.587605
H	4.477201	-1.700994	1.428401
H	3.214818	-0.788302	-2.307505
H	8.855639	-2.760802	-2.334027
H	10.005685	-1.623980	-1.668576
H	2.685259	1.405241	2.710946
H	3.356621	-0.212950	2.762434
H	4.278722	1.096072	2.035066
H	10.865020	-3.957606	-1.519290
H	9.464429	-4.441621	-0.564213
H	10.649630	-3.309717	0.102499

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	1.718214
Cl2	C32	1.718875
F3	C18	1.334541
F4	C18	1.332889
F5	C18	1.334454
F6	C34	1.325066
O7	C14	1.428154
O7	N11	1.372409
O8	C23	1.427229
O8	N13	1.396505
O9	C28	1.220257
O10	C30	1.225841
N11	C16	1.273872
N12	C30	1.341586
N12	C20	1.431849
N12	H46	1.007707
N13	C28	1.337296
N13	C33	1.440142
C14	C18	1.532861
C14	C15	1.534270
C14	C17	1.514722
C15	H38	1.090602
C15	C16	1.493215
C15	H37	1.090981
C16	C19	1.460513
C17	C22	1.390261
C17	C21	1.388986
C19	C27	1.395887
C19	C24	1.390462
C20	C28	1.522927
C20	H39	1.093016
C20	C23	1.524287
C21	C32	1.384326
C21	H40	1.080256
C22	H41	1.082042
C22	C31	1.383422
C23	H42	1.092834
C23	H43	1.087348
C24	C26	1.393751
C24	H44	1.083217
C25	C26	1.396641
C25	C30	1.492970
C25	C29	1.394975
C26	C35	1.501240
C27	H45	1.081160
C27	C29	1.377504
C29	H47	1.082275
C31	C34	1.383336
C32	C34	1.381991
C33	H49	1.090320
C33	H48	1.089042
C33	C36	1.518212
C35	H52	1.089490
C35	H50	1.088603
C35	H51	1.091447
C36	H54	1.090061
C36	H53	1.089552
C36	H55	1.089250

Solvation input


CPCM Dielectric	-0.07353554Eh
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	-2672.99644086	Eh
Nuclear Repulsion	4097.60627946	Eh
Electronic Energy	-6770.60272032	Eh
One Electron Energy	-11825.99929635	Eh
Two Electron Energy	5055.39657603	Eh
Potential Energy	-5337.89714704	Eh
Kinetic Energy	2664.90070618	Eh
Virial Ratio	2.00303791
Dispersion correction	-0.029591633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	109.11448	-107.32409	1.79038
y	-21.41847	21.18477	-0.23369
z	3.86461	0.70782	4.57243
μ [Debye]			12.49552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99644086	Eh
Final Single Point Energy	-2673.02603249
CPCM Dielectric	-0.07353554	Eh
Nuclear Repulsion	4097.60627946	Eh
Dispersion correction	-0.029591633	Eh

Report data

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