Isocycloseram_CONF26_water

Title:	Isocycloseram_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348303
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_CONF26_water
Cl	-6.924156	-1.671873	-1.347948
Cl	-6.155758	0.576617	3.427021
F	-4.271748	3.102496	-1.811134
F	-3.720600	3.732132	0.173460
F	-2.249312	3.703156	-1.398653
F	-7.450652	-1.079609	1.434294
O	-2.522356	1.027792	-1.783596
O	8.853048	-1.466862	0.010637
O	6.343782	-3.810455	-0.257167
O	5.382777	0.761061	1.470358
N	-1.186430	0.717242	-1.750664
N	5.306675	-1.227019	0.423443
N	8.289671	-2.637320	-0.481330
C	-2.941895	1.607165	-0.545996
C	-1.706759	1.524906	0.360168
C	-0.701342	0.984959	-0.603509
C	-4.159721	0.877419	-0.017992
C	-3.302580	3.054615	-0.897278
C	0.701753	0.733562	-0.284391
C	6.659216	-1.591044	0.743472
C	-4.545109	1.051835	1.306862
C	-4.897370	0.046466	-0.850815
C	7.738048	-0.617123	0.287502
C	1.587827	0.272519	-1.256997
C	3.367642	0.200377	0.342051
C	2.918590	-0.001874	-0.972500
C	1.172393	0.957434	1.006270
C	7.048630	-2.836081	-0.039548
C	2.498187	0.701715	1.305761
C	4.773884	-0.052423	0.782622
C	-6.004488	-0.617468	-0.351036
C	-5.658021	0.390040	1.793221
C	9.205463	-3.571658	-1.082832
C	-6.387745	-0.443317	0.964962
C	3.807407	-0.467211	-2.090951
C	10.197767	-4.166604	-0.100349
H	-1.851635	0.831749	1.190359
H	-1.398094	2.477281	0.793234
H	6.766417	-1.814971	1.811912
H	-3.981209	1.686119	1.978360
H	-4.618747	-0.106426	-1.883336
H	7.427794	-0.087517	-0.619598
H	8.059364	0.092674	1.043959
H	1.237717	0.128330	-2.271205
H	0.516119	1.329509	1.781818
H	4.746575	-1.899291	-0.080384
H	2.855496	0.879838	2.311526
H	8.589656	-4.351140	-1.528827
H	9.719111	-3.065751	-1.901151
H	4.801743	-0.025382	-2.043694
H	3.928688	-1.552081	-2.093414
H	3.370524	-0.198653	-3.051232
H	10.834868	-4.879238	-0.623307
H	9.687126	-4.697261	0.703086
H	10.842714	-3.406656	0.339198

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	1.717962
Cl2	C32	1.718096
F3	C18	1.332934
F4	C18	1.334260
F5	C18	1.334674
F6	C34	1.324731
O7	C14	1.429454
O7	N11	1.371942
O8	C23	1.428963
O8	N13	1.389027
O9	C28	1.222118
O10	C30	1.226983
N11	C16	1.273950
N12	C30	1.338862
N12	C20	1.436767
N12	H46	1.009705
N13	C33	1.439954
N13	C28	1.332239
C14	C17	1.514734
C14	C18	1.532516
C14	C15	1.534099
C15	H38	1.090797
C15	C16	1.493680
C15	H37	1.091180
C16	C19	1.460723
C17	C21	1.390749
C17	C22	1.388598
C19	C24	1.394149
C19	C27	1.391915
C20	C28	1.521473
C20	H39	1.096904
C20	C23	1.523256
C21	H40	1.082224
C21	C32	1.383145
C22	C31	1.384304
C22	H41	1.080327
C23	H43	1.085948
C23	H42	1.095249
C24	H44	1.082583
C24	C26	1.388222
C25	C29	1.391413
C25	C30	1.495168
C25	C26	1.403780
C26	C35	1.502487
C27	C29	1.383046
C27	H45	1.081947
C29	H47	1.082109
C31	C34	1.381689
C32	C34	1.383110
C33	C36	1.517861
C33	H49	1.090606
C33	H48	1.088909
C35	H51	1.091631
C35	H50	1.089105
C35	H52	1.088637
C36	H55	1.089348
C36	H54	1.089889
C36	H53	1.089601

Solvation input


CPCM Dielectric	-0.05667896Eh
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	-2672.99570771	Eh
Nuclear Repulsion	4073.64221504	Eh
Electronic Energy	-6746.63792275	Eh
One Electron Energy	-11777.05553278	Eh
Two Electron Energy	5030.41761003	Eh
Potential Energy	-5337.87353720	Eh
Kinetic Energy	2664.87782949	Eh
Virial Ratio	2.00304625
Dispersion correction	-0.029285824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	110.74030	-108.46213	2.27817
y	-24.83792	24.55482	-0.28310
z	-5.26124	5.68775	0.42651
μ [Debye]			5.93503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99570771	Eh
Final Single Point Energy	-2673.02499353
CPCM Dielectric	-0.05667896	Eh
Nuclear Repulsion	4073.64221504	Eh
Dispersion correction	-0.029285824	Eh

Report data

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