Isocycloseram_CONF96_water

Title:	Isocycloseram_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348270
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_CONF96_water
Cl	-7.097992	-1.542394	-1.346812
Cl	-5.871020	0.137875	3.566665
F	-4.353219	3.092130	-1.483881
F	-3.572813	3.520444	0.474515
F	-2.283120	3.629105	-1.249691
F	-7.387975	-1.239891	1.516022
O	-2.618741	1.007477	-1.838229
O	8.735530	-1.275188	0.895288
O	6.569677	-3.174516	-1.008083
O	5.600046	-0.260014	-0.954266
N	-1.308349	0.611013	-1.930042
N	5.145998	-1.460068	0.895110
N	8.404080	-2.119044	-0.160463
C	-2.921456	1.470620	-0.521494
C	-1.617360	1.289102	0.266029
C	-0.726696	0.752138	-0.805537
C	-4.112926	0.715972	0.029885
C	-3.287294	2.947556	-0.695959
C	0.675958	0.388482	-0.620209
C	6.493584	-1.902303	1.096203
C	-4.391228	0.761936	1.391060
C	-4.950360	0.013934	-0.826878
C	7.505796	-0.826354	1.475006
C	1.298241	0.635274	0.598826
C	3.349384	-0.287108	-0.212776
C	2.632245	0.305635	0.829784
C	1.413300	-0.195098	-1.652075
C	7.119643	-2.481853	-0.166633
C	2.738568	-0.512797	-1.446441
C	4.795282	-0.650196	-0.115416
C	-6.051626	-0.650320	-0.316348
C	-5.499353	0.100897	1.889577
C	9.313950	-2.087926	-1.279313
C	-6.329141	-0.604662	1.036735
C	3.240937	0.631208	2.163084
C	9.244308	-0.789537	-2.062180
H	-1.720099	0.572794	1.082227
H	-1.222794	2.208877	0.700910
H	6.462991	-2.690715	1.851673
H	-3.749167	1.297955	2.078127
H	-4.757231	-0.034468	-1.888702
H	7.232174	0.152627	1.075592
H	7.661384	-0.742173	2.548265
H	0.745950	1.107732	1.401935
H	0.958810	-0.396775	-2.612122
H	4.441802	-1.789105	1.536566
H	3.306167	-0.957547	-2.253620
H	10.322588	-2.273206	-0.909026
H	9.052279	-2.937003	-1.908904
H	3.345028	-0.252948	2.793950
H	4.228513	1.081180	2.063817
H	2.610610	1.334551	2.704122
H	9.506821	0.068750	-1.444402
H	8.247420	-0.629252	-2.472706
H	9.948524	-0.828337	-2.892921

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	1.718294
Cl2	C32	1.718176
F3	C18	1.333386
F4	C18	1.334066
F5	C18	1.333977
F6	C34	1.324523
O7	C14	1.428261
O7	N11	1.372130
O8	C23	1.431702
O8	N13	1.391604
O9	C28	1.220771
O10	C30	1.226196
N11	C16	1.273871
N12	C20	1.432480
N12	H46	1.007781
N12	C30	1.341662
N13	C28	1.334709
N13	C33	1.442448
C14	C17	1.514303
C14	C18	1.531540
C14	C15	1.534212
C15	H38	1.091233
C15	C16	1.493274
C15	H37	1.090794
C16	C19	1.460832
C17	C21	1.390094
C17	C22	1.388595
C19	C24	1.390751
C19	C27	1.396061
C20	C23	1.525035
C20	C28	1.524002
C20	H39	1.092366
C21	H40	1.082414
C21	C32	1.383269
C22	H41	1.080329
C22	C31	1.383713
C23	H42	1.092156
C23	H43	1.087740
C24	H44	1.083156
C24	C26	1.393402
C25	C30	1.493965
C25	C29	1.394977
C25	C26	1.397342
C26	C35	1.501397
C27	H45	1.081168
C27	C29	1.378243
C29	H47	1.082363
C31	C34	1.382003
C32	C34	1.383366
C33	H48	1.090317
C33	H49	1.088939
C33	C36	1.517743
C35	H52	1.088451
C35	H51	1.089787
C35	H50	1.091127
C36	H54	1.089958
C36	H53	1.089596
C36	H55	1.089751

Solvation input


CPCM Dielectric	-0.07200688Eh
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	-2672.99582196	Eh
Nuclear Repulsion	4118.50151392	Eh
Electronic Energy	-6791.49733588	Eh
One Electron Energy	-11867.70798078	Eh
Two Electron Energy	5076.21064491	Eh
Potential Energy	-5337.88929655	Eh
Kinetic Energy	2664.89347460	Eh
Virial Ratio	2.00304040
Dispersion correction	-0.030254278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	106.21545	-104.66765	1.54779
y	-11.94250	12.47020	0.52770
z	0.78512	3.54643	4.33154
μ [Debye]			11.76838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99582196	Eh
Final Single Point Energy	-2673.02607623
CPCM Dielectric	-0.07200688	Eh
Nuclear Repulsion	4118.50151392	Eh
Dispersion correction	-0.030254278	Eh

Report data

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