Isocycloseram_CONF93_water

Title:	Isocycloseram_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348271
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_CONF93_water
Cl	-5.893417	-2.321682	1.315580
Cl	-6.296355	0.284772	-3.323090
F	-4.144974	2.412914	2.298925
F	-2.626816	3.808299	1.675392
F	-4.457953	3.651811	0.563630
F	-6.866166	-1.761344	-1.356862
O	-2.399700	2.573615	-0.777679
O	8.398115	-2.320071	-0.778689
O	6.640758	-1.993805	2.165819
O	4.577881	-2.200806	-0.135202
N	-1.105418	2.186452	-1.023773
N	5.604353	-0.203155	0.032294
N	7.873490	-2.802669	0.422036
C	-2.929480	1.865699	0.343463
C	-1.712129	1.180508	0.975353
C	-0.696139	1.416939	-0.094312
C	-4.003428	0.892354	-0.114719
C	-3.545302	2.947530	1.233681
C	0.649065	0.846870	-0.099515
C	6.932428	-0.737545	0.071023
C	-4.590367	1.037946	-1.364434
C	-4.412520	-0.137065	0.726212
C	7.463744	-1.338595	-1.224797
C	1.579149	1.203861	-1.076044
C	3.197649	-0.275529	-0.121588
C	2.857876	0.664164	-1.103789
C	1.009569	-0.083877	0.870890
C	7.103319	-1.899414	1.040616
C	2.270731	-0.651039	0.843126
C	4.516249	-0.977366	-0.091448
C	-5.381668	-1.029285	0.305240
C	-5.559261	0.139127	-1.777469
C	8.619643	-3.884301	1.012421
C	-5.951423	-0.894720	-0.948129
C	3.811106	1.083548	-2.184998
C	10.019931	-3.489324	1.444661
H	-1.874831	0.119440	1.158011
H	-1.383698	1.620559	1.920028
H	7.592016	0.062203	0.417293
H	-4.297441	1.833682	-2.033855
H	-3.974820	-0.271892	1.706530
H	6.668295	-1.800907	-1.815662
H	8.007049	-0.629529	-1.844806
H	1.303630	1.917008	-1.842478
H	0.312845	-0.384422	1.641768
H	5.496125	0.797971	0.089953
H	2.537713	-1.386073	1.591330
H	8.033578	-4.224979	1.864784
H	8.646680	-4.709330	0.299879
H	4.355673	0.237842	-2.605032
H	3.275042	1.568823	-2.998914
H	4.549664	1.797464	-1.816356
H	9.993951	-2.677889	2.172155
H	10.635137	-3.179155	0.601026
H	10.507107	-4.344635	1.911993

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	1.718419
Cl2	C32	1.718565
F3	C18	1.334228
F4	C18	1.334035
F5	C18	1.333384
F6	C34	1.324709
O7	C14	1.427855
O7	N11	1.373180
O8	N13	1.396378
O8	C23	1.426659
O9	C28	1.220227
O10	C30	1.225773
N11	C16	1.274189
N12	C20	1.432081
N12	H46	1.008609
N12	C30	1.341151
N13	C33	1.440565
N13	C28	1.338534
C14	C18	1.530387
C14	C15	1.533204
C14	C17	1.520097
C15	H38	1.092668
C15	C16	1.494095
C15	H37	1.088899
C16	C19	1.461020
C17	C21	1.388338
C17	C22	1.390764
C19	C27	1.392099
C19	C24	1.395030
C20	H39	1.092958
C20	C23	1.524043
C20	C28	1.522910
C21	H40	1.080336
C21	C32	1.384640
C22	C31	1.382940
C22	H41	1.082027
C23	H43	1.087367
C23	H42	1.093432
C24	H44	1.082548
C24	C26	1.388231
C25	C29	1.389553
C25	C26	1.401138
C25	C30	1.494051
C26	C35	1.501181
C27	C29	1.383103
C27	H45	1.081667
C29	H47	1.082296
C31	C34	1.383352
C32	C34	1.382185
C33	H48	1.089062
C33	C36	1.517776
C33	H49	1.090468
C35	H52	1.091348
C35	H51	1.088722
C35	H50	1.090046
C36	H53	1.090114
C36	H55	1.089631
C36	H54	1.089221

Solvation input


CPCM Dielectric	-0.07118499Eh
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	-2672.99626053	Eh
Nuclear Repulsion	4108.52828160	Eh
Electronic Energy	-6781.52454214	Eh
One Electron Energy	-11848.02949529	Eh
Two Electron Energy	5066.50495315	Eh
Potential Energy	-5337.87741353	Eh
Kinetic Energy	2664.88115300	Eh
Virial Ratio	2.00304520
Dispersion correction	-0.029687995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	108.67453	-105.79454	2.87999
y	-16.98547	18.28688	1.30140
z	0.70405	-0.81503	-0.11098
μ [Debye]			8.03799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99626053	Eh
Final Single Point Energy	-2673.02594853
CPCM Dielectric	-0.07118499	Eh
Nuclear Repulsion	4108.5282816	Eh
Dispersion correction	-0.029687995	Eh

Report data

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