Isocycloseram_CONF22_water

Title:	Isocycloseram_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348305
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_CONF22_water
Cl	-7.245004	-0.893082	-2.256452
Cl	-6.003491	-0.672706	2.931117
F	-3.602892	3.395994	0.655391
F	-2.099503	3.749047	-0.848065
F	-4.137763	3.399431	-1.428959
F	-7.549236	-1.382418	0.586733
O	-2.537645	1.307735	-2.004395
O	8.648323	-2.171220	-0.447673
O	6.928891	-0.696642	2.149921
O	4.860869	-2.146241	0.343813
N	-1.226861	0.908651	-2.091428
N	5.638881	-0.194339	-0.470567
N	8.222103	-2.083375	0.878427
C	-2.914529	1.531910	-0.643389
C	-1.682615	1.120963	0.172582
C	-0.722005	0.806484	-0.926367
C	-4.171925	0.752691	-0.317553
C	-3.192198	3.037147	-0.561071
C	0.660342	0.378100	-0.726280
C	7.022409	-0.523097	-0.302537
C	-4.474748	0.452935	1.005351
C	-5.030431	0.349953	-1.332309
C	7.591307	-1.600183	-1.218866
C	1.084480	-0.010189	0.542191
C	3.266299	-0.502522	-0.299570
C	2.376896	-0.466883	0.778276
C	1.565592	0.343042	-1.785810
C	7.355763	-1.084355	1.073800
C	2.860176	-0.083551	-1.564159
C	4.650080	-1.028355	-0.111133
C	-6.171282	-0.369913	-1.020826
C	-5.616302	-0.268011	1.306425
C	9.101634	-2.698606	1.838546
C	-6.463205	-0.682087	0.294359
C	2.773165	-0.883986	2.163783
C	10.459679	-2.026748	1.936915
H	-1.868230	0.235403	0.782314
H	-1.303033	1.892488	0.844225
H	7.589156	0.404980	-0.410847
H	-3.822246	0.755853	1.813396
H	-4.821922	0.573700	-2.368777
H	6.844855	-2.357289	-1.471230
H	8.031116	-1.207983	-2.132676
H	0.397586	0.031568	1.378891
H	1.268673	0.656450	-2.777072
H	5.408133	0.733859	-0.789612
H	3.556344	-0.107832	-2.392754
H	8.580657	-2.657263	2.793958
H	9.203630	-3.753774	1.581976
H	3.761412	-0.513737	2.437745
H	2.061782	-0.502769	2.894535
H	2.792808	-1.969779	2.263619
H	11.049257	-2.520642	2.708782
H	10.361630	-0.975645	2.209305
H	11.016499	-2.092301	1.002948

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	1.718533
Cl2	C32	1.718522
F3	C18	1.333124
F4	C18	1.335346
F5	C18	1.333631
F6	C34	1.324919
O7	C14	1.429907
O7	N11	1.372952
O8	N13	1.395680
O8	C23	1.427622
O9	C28	1.220892
O10	C30	1.225184
N11	C16	1.273846
N12	C20	1.431945
N12	H46	1.008259
N12	C30	1.342573
N13	C28	1.336696
N13	C33	1.440108
C14	C18	1.532845
C14	C15	1.533720
C14	C17	1.514726
C15	H38	1.091072
C15	C16	1.493103
C15	H37	1.091074
C16	C19	1.460969
C17	C22	1.388870
C17	C21	1.389831
C19	C24	1.392724
C19	C27	1.394027
C20	C28	1.523299
C20	H39	1.092822
C20	C23	1.524276
C21	C32	1.383313
C21	H40	1.081876
C22	H41	1.080650
C22	C31	1.384475
C23	H43	1.087337
C23	H42	1.092743
C24	H44	1.083344
C24	C26	1.390915
C25	C30	1.492266
C25	C26	1.397877
C25	C29	1.392716
C26	C35	1.500211
C27	H45	1.081196
C27	C29	1.380963
C29	H47	1.082501
C31	C34	1.382889
C32	C34	1.383106
C33	H49	1.090693
C33	H48	1.089008
C33	C36	1.518340
C35	H51	1.088756
C35	H50	1.090308
C35	H52	1.090550
C36	H55	1.089330
C36	H53	1.089639
C36	H54	1.090242

Solvation input


CPCM Dielectric	-0.06871581Eh
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	-2672.99791167	Eh
Nuclear Repulsion	4100.25080854	Eh
Electronic Energy	-6773.24872020	Eh
One Electron Energy	-11831.64056297	Eh
Two Electron Energy	5058.39184276	Eh
Potential Energy	-5337.88143744	Eh
Kinetic Energy	2664.88352578	Eh
Virial Ratio	2.00304493
Dispersion correction	-0.029633064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	109.63147	-107.05152	2.57995
y	-18.68457	19.78707	1.10250
z	9.86838	-10.18973	-0.32134
μ [Debye]			7.17801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99791167	Eh
Final Single Point Energy	-2673.02754473
CPCM Dielectric	-0.06871581	Eh
Nuclear Repulsion	4100.25080854	Eh
Dispersion correction	-0.029633064	Eh

Report data

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