Isocycloseram_CONF18_water

Title:	Isocycloseram_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348308
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_water
Cl	-7.440101	-1.476628	-1.140777
Cl	-6.152368	0.943637	3.437575
F	-3.346801	3.327704	-0.202311
F	-1.905985	2.880039	-1.736498
F	-3.997920	2.535668	-2.093955
F	-7.783586	-0.584879	1.586979
O	-2.574545	0.241254	-1.773857
O	9.019939	-1.093267	0.531682
O	7.226982	-1.341061	-2.403433
O	4.875219	-1.916079	1.912135
N	-1.296288	-0.249921	-1.688291
N	5.501019	-1.236409	-0.138409
N	8.870174	-1.044361	-0.846616
C	-2.893208	1.036617	-0.629076
C	-1.674183	0.897752	0.291471
C	-0.766950	0.093746	-0.581547
C	-4.205166	0.578192	-0.028499
C	-3.039551	2.463612	-1.170006
C	0.593887	-0.302873	-0.229604
C	6.849347	-1.709069	-0.005490
C	-4.524355	0.928075	1.278228
C	-5.103713	-0.159443	-0.788983
C	7.692241	-1.027939	1.062960
C	1.146834	0.116474	0.977440
C	3.198509	-1.005632	0.476647
C	2.440704	-0.227484	1.357949
C	1.360693	-1.089345	-1.088472
C	7.642920	-1.353331	-1.254000
C	2.650685	-1.425877	-0.735115
C	4.587552	-1.428361	0.824817
C	-6.309390	-0.552642	-0.234055
C	-5.733490	0.532626	1.822497
C	9.977006	-0.494994	-1.585988
C	-6.625953	-0.205474	1.065952
C	2.972157	0.266669	2.670989
C	10.169836	0.990427	-1.344753
H	-1.906268	0.353222	1.208139
H	-1.226678	1.846192	0.591501
H	6.869255	-2.798245	0.119751
H	-3.836071	1.496309	1.889973
H	-4.879538	-0.445742	-1.806591
H	7.384433	0.014456	1.194312
H	7.705407	-1.536095	2.023092
H	0.567061	0.737066	1.649738
H	0.957517	-1.436093	-2.029689
H	5.216560	-0.850912	-1.027568
H	3.231732	-2.042378	-1.409036
H	10.878359	-1.054319	-1.330824
H	9.769055	-0.694491	-2.636038
H	2.319201	1.036491	3.078566
H	3.032377	-0.535121	3.406776
H	3.969499	0.695994	2.574166
H	9.283483	1.554699	-1.634039
H	11.008033	1.346751	-1.942838
H	10.392854	1.205064	-0.300322

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	1.718837
Cl2	C32	1.718390
F3	C18	1.333226
F4	C18	1.333903
F5	C18	1.333171
F6	C34	1.324965
O7	N11	1.372048
O7	C14	1.429920
O8	C23	1.431540
O8	N13	1.387273
O9	C28	1.222437
O10	C30	1.225921
N11	C16	1.274044
N12	C20	1.434944
N12	C30	1.341295
N12	H46	1.010014
N13	C28	1.329502
N13	C33	1.439983
C14	C15	1.533855
C14	C18	1.533081
C14	C17	1.513962
C15	H37	1.091172
C15	H38	1.090787
C15	C16	1.493873
C16	C19	1.460496
C17	C21	1.389905
C17	C22	1.389183
C19	C24	1.392321
C19	C27	1.394340
C20	C23	1.521839
C20	H39	1.096534
C20	C28	1.521540
C21	H40	1.082061
C21	C32	1.383697
C22	C31	1.384271
C22	H41	1.080624
C23	H42	1.094800
C23	H43	1.086393
C24	H44	1.083169
C24	C26	1.391831
C25	C26	1.398741
C25	C30	1.493105
C25	C29	1.394663
C26	C35	1.500234
C27	H45	1.081052
C27	C29	1.379201
C29	H47	1.082524
C31	C34	1.382301
C32	C34	1.383345
C33	C36	1.517186
C33	H49	1.088874
C33	H48	1.091050
C35	H50	1.088621
C35	H51	1.089897
C35	H52	1.090131
C36	H55	1.089331
C36	H54	1.089608
C36	H53	1.089822

Solvation input


CPCM Dielectric	-0.05670366Eh
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	-2672.99719810	Eh
Nuclear Repulsion	4071.74711078	Eh
Electronic Energy	-6744.74430888	Eh
One Electron Energy	-11773.29604496	Eh
Two Electron Energy	5028.55173607	Eh
Potential Energy	-5337.88300535	Eh
Kinetic Energy	2664.88580725	Eh
Virial Ratio	2.00304380
Dispersion correction	-0.028928627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	110.09997	-107.65320	2.44677
y	-7.89044	9.33476	1.44432
z	2.55306	-1.22335	1.32971
μ [Debye]			7.97366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.9971981	Eh
Final Single Point Energy	-2673.02612672
CPCM Dielectric	-0.05670366	Eh
Nuclear Repulsion	4071.74711078	Eh
Dispersion correction	-0.028928627	Eh

Report data

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