Isocycloseram_CONF18_gas

Title:	Isocycloseram_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348375
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_CONF18_gas
Cl	-7.310498	-1.642891	-1.162257
Cl	-6.204581	0.921850	3.390343
F	-3.353976	3.342752	-0.144425
F	-1.933083	2.945193	-1.712297
F	-4.030705	2.597018	-2.050397
F	-7.738595	-0.723182	1.550807
O	-2.554305	0.292779	-1.778771
O	9.008681	-1.149161	0.503417
O	7.183926	-1.339867	-2.416018
O	4.922111	-1.743619	1.955659
N	-1.287340	-0.196195	-1.677511
N	5.490978	-1.259723	-0.162553
N	8.848202	-1.065474	-0.870492
C	-2.894705	1.074284	-0.632999
C	-1.679495	0.948083	0.297489
C	-0.764408	0.138430	-0.569632
C	-4.196501	0.577943	-0.041377
C	-3.059749	2.509685	-1.149404
C	0.593844	-0.259249	-0.210587
C	6.831727	-1.741881	-0.025173
C	-4.556200	0.938098	1.251251
C	-5.047996	-0.217174	-0.795867
C	7.687897	-1.063814	1.036319
C	1.147046	0.155850	0.996488
C	3.202935	-0.954471	0.499467
C	2.439828	-0.182770	1.381027
C	1.360721	-1.046731	-1.066307
C	7.614555	-1.378291	-1.283964
C	2.649906	-1.379541	-0.708348
C	4.598388	-1.360964	0.848864
C	-6.244090	-0.655519	-0.252797
C	-5.751558	0.496520	1.791356
C	9.951751	-0.531158	-1.614485
C	-6.597550	-0.299264	1.037363
C	2.962210	0.303047	2.701891
C	10.199460	0.941954	-1.331703
H	-1.919212	0.413720	1.219049
H	-1.238352	1.904480	0.583762
H	6.848051	-2.831230	0.109755
H	-3.915062	1.559679	1.861262
H	-4.789259	-0.513499	-1.801618
H	7.384219	-0.016898	1.158778
H	7.688279	-1.560630	2.002144
H	0.563023	0.769940	1.671787
H	0.947195	-1.391599	-2.003681
H	5.205486	-0.950748	-1.079333
H	3.227767	-2.007296	-1.375576
H	10.843755	-1.124371	-1.400774
H	9.703231	-0.689017	-2.663537
H	2.281341	1.034744	3.134606
H	3.075485	-0.516762	3.408640
H	3.939178	0.775199	2.607746
H	9.326375	1.540496	-1.589549
H	11.039024	1.298342	-1.927910
H	10.438951	1.112754	-0.283441

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	1.714423
Cl2	C32	1.715487
F3	C18	1.338115
F4	C18	1.332626
F5	C18	1.327468
F6	C34	1.321104
O7	N11	1.361818
O7	C14	1.428081
O8	C23	1.426793
O8	N13	1.385779
O9	C28	1.211802
O10	C30	1.214997
N11	C16	1.269972
N12	C20	1.431418
N12	C30	1.352749
N12	H46	1.008691
N13	C28	1.338170
N13	C33	1.434169
C14	C15	1.535731
C14	C18	1.534369
C14	C17	1.513619
C15	H37	1.091916
C15	H38	1.091446
C15	C16	1.498273
C16	C19	1.460106
C17	C21	1.389238
C17	C22	1.387988
C19	C24	1.391176
C19	C27	1.393013
C20	C23	1.523013
C20	H39	1.097795
C20	C28	1.526294
C21	H40	1.081450
C21	C32	1.384047
C22	C31	1.384815
C22	H41	1.079948
C23	H42	1.096927
C23	H43	1.086114
C24	H44	1.083613
C24	C26	1.390618
C25	C26	1.398214
C25	C30	1.494859
C25	C29	1.394755
C26	C35	1.501194
C27	H45	1.081022
C27	C29	1.378730
C29	H47	1.083140
C31	C34	1.384328
C32	C34	1.384731
C33	C36	1.520324
C33	H49	1.089583
C33	H48	1.092358
C35	H50	1.089131
C35	H51	1.088307
C35	H52	1.089154
C36	H55	1.088752
C36	H54	1.089653
C36	H53	1.089502

Total SCF energy

	Value	Units
Total Energy	-2672.97186026	Eh
Nuclear Repulsion	4074.58655960	Eh
Electronic Energy	-6747.55841986	Eh
One Electron Energy	-11779.27209538	Eh
Two Electron Energy	5031.71367552	Eh
Potential Energy	-5337.95196293	Eh
Kinetic Energy	2664.98010267	Eh
Virial Ratio	2.00299881
Dispersion correction	-0.028862063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	109.88021	-108.18129	1.69892
y	-7.66090	8.33742	0.67652
z	2.59987	-1.85856	0.74132
μ [Debye]			5.01550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.97186026	Eh
Final Single Point Energy	-2673.00072232
Nuclear Repulsion	4074.5865596	Eh
Dispersion correction	-0.028862063	Eh

Report data

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