Isocycloseram_CONF37_water

Title:	Isocycloseram_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348299
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_CONF37_water
Cl	-7.150237	-0.835307	-2.016013
Cl	-5.837461	-0.721474	3.157028
F	-4.142118	3.503974	-1.024121
F	-3.477770	3.408333	1.021501
F	-2.077692	3.864668	-0.551449
F	-7.407376	-1.395311	0.818771
O	-2.504512	1.473182	-1.786515
O	8.844101	-1.386356	0.337295
O	6.071509	-2.445565	2.099712
O	5.240861	-1.647048	-0.752576
N	-1.183599	1.130201	-1.933371
N	5.574852	0.062274	0.678853
N	8.102957	-2.305936	1.073254
C	-2.840624	1.625313	-0.405445
C	-1.575108	1.204804	0.350980
C	-0.638505	0.986198	-0.791074
C	-4.074758	0.810354	-0.080796
C	-3.138921	3.118826	-0.235385
C	0.763712	0.604104	-0.647931
C	6.882643	-0.357641	1.085870
C	-4.349938	0.469190	1.238154
C	-4.942553	0.420446	-1.092678
C	7.972127	-0.294720	0.021774
C	1.587468	0.457845	-1.765564
C	3.426582	-0.157821	-0.366864
C	2.913819	0.070477	-1.652250
C	1.292415	0.379068	0.618396
C	6.927110	-1.827225	1.487335
C	2.619542	0.006510	0.751752
C	4.821990	-0.649909	-0.175477
C	-6.066195	-0.326742	-0.783338
C	-5.477439	-0.274613	1.537291
C	8.451564	-3.688116	0.847022
C	-6.333968	-0.675150	0.527772
C	3.747674	-0.075055	-2.890832
C	8.044095	-4.180693	-0.529136
H	-1.715381	0.278798	0.911072
H	-1.201233	1.947285	1.057755
H	7.155483	0.240950	1.957745
H	-3.687377	0.758310	2.043220
H	-4.754848	0.675954	-2.125698
H	7.567599	-0.410520	-0.985817
H	8.562189	0.617857	0.066100
H	1.188089	0.651459	-2.753104
H	0.682734	0.486803	1.505401
H	5.181506	0.879039	1.119990
H	3.017589	-0.177472	1.741483
H	9.523610	-3.803267	1.007738
H	7.956704	-4.261929	1.629162
H	3.278536	0.441732	-3.726507
H	4.748561	0.337826	-2.765591
H	3.859711	-1.121831	-3.175815
H	6.965162	-4.115859	-0.668128
H	8.336009	-5.224428	-0.642949
H	8.530292	-3.612157	-1.321348

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	1.718509
Cl2	C32	1.718385
F3	C18	1.332985
F4	C18	1.333565
F5	C18	1.335059
F6	C34	1.324959
O7	C14	1.429500
O7	N11	1.372594
O8	N13	1.391602
O8	C23	1.432327
O9	C28	1.220411
O10	C30	1.225880
N11	C16	1.273855
N12	C30	1.343088
N12	C20	1.432588
N12	H46	1.008181
N13	C33	1.443305
N13	C28	1.335381
C14	C18	1.532476
C14	C15	1.533146
C14	C17	1.514147
C15	H38	1.091142
C15	C16	1.493084
C15	H37	1.091268
C16	C19	1.460376
C17	C22	1.388885
C17	C21	1.389873
C19	C27	1.390594
C19	C24	1.396091
C20	C23	1.524216
C20	H39	1.092208
C20	C28	1.524083
C21	C32	1.383468
C21	H40	1.081993
C22	C31	1.384396
C22	H41	1.080578
C23	H43	1.087628
C23	H42	1.091921
C24	H44	1.082694
C24	C26	1.386399
C25	C29	1.389108
C25	C30	1.491959
C25	C26	1.402592
C26	C35	1.500193
C27	C29	1.384864
C27	H45	1.081710
C29	H47	1.082524
C31	C34	1.382787
C32	C34	1.383185
C33	H48	1.090125
C33	H49	1.088986
C33	C36	1.517390
C35	H51	1.089922
C35	H50	1.088812
C35	H52	1.090645
C36	H55	1.089597
C36	H54	1.089748
C36	H53	1.089779

Solvation input


CPCM Dielectric	-0.06749017Eh
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	-2672.99692773	Eh
Nuclear Repulsion	4120.35076084	Eh
Electronic Energy	-6793.34768856	Eh
One Electron Energy	-11871.89441139	Eh
Two Electron Energy	5078.54672283	Eh
Potential Energy	-5337.88936498	Eh
Kinetic Energy	2664.89243725	Eh
Virial Ratio	2.00304121
Dispersion correction	-0.030127818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	104.40468	-101.88641	2.51827
y	-21.11729	23.17253	2.05524
z	-6.60247	7.99289	1.39042
μ [Debye]			8.98623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99692773	Eh
Final Single Point Energy	-2673.02705555
CPCM Dielectric	-0.06749017	Eh
Nuclear Repulsion	4120.35076084	Eh
Dispersion correction	-0.030127818	Eh

Report data

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