Isocycloseram_CONF32_water

Title:	Isocycloseram_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348300
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_CONF32_water
Cl	-5.964145	3.028795	2.809912
Cl	-7.276563	-1.684668	0.680367
F	-2.355822	1.735050	-3.008560
F	-4.452600	1.364958	-2.710850
F	-3.508048	3.031483	-1.730489
F	-7.540230	0.637720	2.395486
O	-2.741652	-0.423193	-1.465988
O	9.067085	-0.441699	-0.619192
O	6.948286	-3.137865	-0.279260
O	4.938258	-0.258328	2.231472
N	-1.445196	-0.807129	-1.227233
N	5.565305	-0.569276	0.077418
N	8.645787	-1.740459	-0.897554
C	-3.006994	0.862426	-0.902615
C	-1.695788	1.263463	-0.213022
C	-0.841120	0.086180	-0.549268
C	-4.212743	0.782600	0.012175
C	-3.334188	1.761589	-2.101854
C	0.556229	-0.066136	-0.148889
C	6.964454	-0.751536	0.313186
C	-5.078399	-0.300611	-0.069495
C	-4.477866	1.816919	0.902247
C	7.866620	0.281426	-0.347493
C	1.281706	-1.209236	-0.484580
C	3.231134	-0.329571	0.587757
C	2.615899	-1.363521	-0.132220
C	1.180426	0.939505	0.583668
C	7.489417	-2.042993	-0.301085
C	2.504370	0.795697	0.958596
C	4.652224	-0.398113	1.049152
C	-5.604231	1.764041	1.703761
C	-6.196377	-0.348935	0.745327
C	9.682592	-2.631183	-1.352460
C	-6.464272	0.683727	1.624287
C	3.331834	-2.627563	-0.515062
C	10.746824	-2.906764	-0.305291
H	-1.811043	1.365835	0.867011
H	-1.261436	2.197260	-0.574114
H	7.142065	-0.797950	1.390005
H	-4.895390	-1.118074	-0.751780
H	-3.813060	2.665627	0.994483
H	7.423960	0.650670	-1.278184
H	8.126242	1.120262	0.293587
H	0.798217	-2.010206	-1.029471
H	0.645876	1.835055	0.871057
H	5.246679	-0.642379	-0.878930
H	2.978663	1.581052	1.532666
H	9.181482	-3.552558	-1.645279
H	10.121805	-2.209404	-2.256904
H	3.975752	-2.996470	0.282426
H	2.611934	-3.410774	-0.747862
H	3.952146	-2.489402	-1.402442
H	11.284061	-2.002992	-0.020501
H	11.474265	-3.610222	-0.709336
H	10.312283	-3.349176	0.591069

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	1.718345
Cl2	C32	1.719071
F3	C18	1.334174
F4	C18	1.333806
F5	C18	1.334455
F6	C34	1.324594
O7	C14	1.428500
O7	N11	1.373029
O8	N13	1.393469
O8	C23	1.427532
O9	C28	1.221492
O10	C30	1.224433
N11	C16	1.273792
N12	H46	1.010677
N12	C20	1.430532
N12	C30	1.344351
N13	C33	1.440588
N13	C28	1.335849
C14	C18	1.534185
C14	C15	1.534806
C14	C17	1.515600
C15	H38	1.091341
C15	H37	1.090979
C15	C16	1.493156
C16	C19	1.461536
C17	C21	1.389020
C17	C22	1.390084
C19	C24	1.394877
C19	C27	1.391968
C20	H39	1.092355
C20	C23	1.522304
C20	C28	1.523409
C21	C32	1.384249
C21	H40	1.080394
C22	H41	1.082026
C22	C31	1.383445
C23	H43	1.087213
C23	H42	1.094749
C24	H44	1.082691
C24	C26	1.388536
C25	C29	1.389941
C25	C30	1.495687
C25	C26	1.402118
C26	C35	1.502309
C27	C29	1.383503
C27	H45	1.081825
C29	H47	1.082263
C31	C34	1.383136
C32	C34	1.382291
C33	H49	1.090332
C33	H48	1.088938
C33	C36	1.518255
C35	H50	1.089362
C35	H51	1.088977
C35	H52	1.091475
C36	H55	1.089961
C36	H53	1.089281
C36	H54	1.089622

Solvation input


CPCM Dielectric	-0.06446412Eh
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	-2672.99667627	Eh
Nuclear Repulsion	4067.25927203	Eh
Electronic Energy	-6740.25594831	Eh
One Electron Energy	-11764.61163503	Eh
Two Electron Energy	5024.35568673	Eh
Potential Energy	-5337.85942692	Eh
Kinetic Energy	2664.86275065	Eh
Virial Ratio	2.00305229
Dispersion correction	-0.029315047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	112.98426	-110.11210	2.87216
y	-23.89740	25.90978	2.01238
z	-4.31784	3.01900	-1.29884
μ [Debye]			9.50576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99667627	Eh
Final Single Point Energy	-2673.02599132
CPCM Dielectric	-0.06446412	Eh
Nuclear Repulsion	4067.25927203	Eh
Dispersion correction	-0.029315047	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License