Isocycloseram_CONF29_gas

Title:	Isocycloseram_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348368
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_CONF29_gas
Cl	-6.765705	-1.972672	-0.836230
Cl	-5.980513	1.017050	3.519998
F	-3.724925	3.758254	-0.223495
F	-2.349044	3.529140	-1.861365
F	-4.381176	2.837259	-2.057133
F	-7.231085	-1.010400	1.861143
O	-2.534519	0.824349	-1.825634
O	8.846067	-1.665915	0.532133
O	6.268517	-3.790384	-0.320401
O	5.310119	0.655264	1.604275
N	-1.219206	0.477336	-1.743349
N	5.290278	-1.282259	0.464705
N	8.318839	-2.811484	-0.042457
C	-2.940761	1.569670	-0.677665
C	-1.681450	1.653874	0.197865
C	-0.709182	0.907855	-0.663179
C	-4.111125	0.881925	-0.003864
C	-3.358318	2.942644	-1.217647
C	0.688886	0.666423	-0.316337
C	6.567147	-1.715129	0.945524
C	-4.475704	1.238706	1.288820
C	-4.824636	-0.104483	-0.670296
C	7.737163	-0.778848	0.679985
C	1.577531	0.139973	-1.250621
C	3.346016	0.145097	0.365669
C	2.903988	-0.125912	-0.939031
C	1.157014	0.970803	0.957613
C	6.996175	-2.928638	0.123137
C	2.474617	0.717543	1.285434
C	4.734071	-0.116504	0.863815
C	-5.880252	-0.740388	-0.037321
C	-5.530346	0.600777	1.917848
C	9.203189	-3.579727	-0.871253
C	-6.232466	-0.392121	1.255234
C	3.798859	-0.644702	-2.033854
C	9.588159	-2.860913	-2.154836
H	-1.820367	1.161313	1.161665
H	-1.341601	2.671711	0.400047
H	6.526906	-1.988648	2.008517
H	-3.943180	2.007236	1.832364
H	-4.560539	-0.399740	-1.675012
H	7.570591	-0.209562	-0.242463
H	7.966222	-0.097233	1.493758
H	1.223138	-0.056301	-2.254716
H	0.501432	1.401611	1.703089
H	4.726160	-1.988183	0.015970
H	2.839716	0.961576	2.273731
H	10.090044	-3.843195	-0.290838
H	8.673324	-4.506603	-1.088749
H	4.804703	-0.233115	-1.978434
H	3.891696	-1.732686	-2.018073
H	3.387473	-0.381527	-3.006942
H	10.262161	-3.483682	-2.742327
H	10.098293	-1.921310	-1.948304
H	8.708550	-2.651594	-2.762898

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	1.714878
Cl2	C32	1.715464
F3	C18	1.337146
F4	C18	1.333036
F5	C18	1.327434
F6	C34	1.321603
O7	N11	1.362805
O7	C14	1.427715
O8	C23	1.427731
O8	N13	1.385804
O9	C28	1.211948
O10	C30	1.214800
N11	C16	1.269739
N12	C20	1.431418
N12	C30	1.351902
N12	H46	1.008921
N13	C33	1.434983
N13	C28	1.338128
C14	C15	1.536069
C14	C18	1.533294
C14	C17	1.515504
C15	C16	1.497747
C15	H38	1.091956
C15	H37	1.091249
C16	C19	1.460542
C17	C22	1.387887
C17	C21	1.389691
C19	C24	1.392741
C19	C27	1.390949
C20	C23	1.521864
C20	C28	1.527413
C20	H39	1.098356
C21	H40	1.081508
C21	C32	1.383799
C22	C31	1.385409
C22	H41	1.079990
C23	H43	1.085953
C23	H42	1.096696
C24	H44	1.082739
C24	C26	1.388262
C25	C29	1.390323
C25	C26	1.403950
C25	C30	1.497759
C26	C35	1.506179
C27	C29	1.381190
C27	H45	1.082182
C29	H47	1.081471
C31	C34	1.384212
C32	C34	1.384874
C33	H48	1.092158
C33	C36	1.520684
C33	H49	1.089569
C35	H50	1.088208
C35	H52	1.088761
C35	H51	1.092052
C36	H54	1.088920
C36	H53	1.089617
C36	H55	1.089617

Total SCF energy

	Value	Units
Total Energy	-2672.96992487	Eh
Nuclear Repulsion	4085.85437130	Eh
Electronic Energy	-6758.82429617	Eh
One Electron Energy	-11801.77530257	Eh
Two Electron Energy	5042.95100640	Eh
Potential Energy	-5337.93828985	Eh
Kinetic Energy	2664.96836497	Eh
Virial Ratio	2.00300250
Dispersion correction	-0.029372544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	108.41255	-106.73701	1.67554
y	-21.39522	21.31302	-0.08220
z	-10.31441	10.37733	0.06292
μ [Debye]			4.26701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.96992487	Eh
Final Single Point Energy	-2672.99929742
Nuclear Repulsion	4085.8543713	Eh
Dispersion correction	-0.029372544	Eh

Report data

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