Isocycloseram_CONF21_water

Title:	Isocycloseram_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348306
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_CONF21_water
Cl	-7.203679	-0.913645	-1.972367
Cl	-5.791474	-0.549344	3.161734
F	-3.548180	3.481480	0.671481
F	-2.122910	3.824101	-0.908019
F	-4.169426	3.376369	-1.385605
F	-7.414230	-1.323611	0.887019
O	-2.507180	1.314324	-1.938006
O	8.877985	-1.401580	-0.291628
O	6.467787	-2.095725	2.081032
O	5.146668	-1.827761	-0.688816
N	-1.193131	0.939566	-2.050258
N	5.680867	0.113481	0.324463
N	8.282738	-2.172070	0.702015
C	-2.846764	1.588781	-0.575795
C	-1.575774	1.255557	0.215469
C	-0.645973	0.903093	-0.900426
C	-4.073873	0.792776	-0.182294
C	-3.174726	3.086223	-0.546476
C	0.750362	0.508297	-0.730642
C	7.047118	-0.239123	0.572750
C	-4.330853	0.527860	1.157221
C	-4.963160	0.357672	-1.157208
C	7.933079	-0.391171	-0.658327
C	1.299495	0.437714	0.545509
C	3.400038	-0.258997	-0.356554
C	2.623676	0.060274	0.759395
C	1.543515	0.178323	-1.831438
C	7.191565	-1.611270	1.224666
C	2.849868	-0.215747	-1.636835
C	4.811125	-0.735891	-0.244843
C	-6.089690	-0.356531	-0.789074
C	-5.459079	-0.189403	1.514785
C	8.636953	-3.570864	0.686990
C	-6.337549	-0.632014	0.543117
C	3.150532	-0.008780	2.163504
C	8.054111	-4.309388	-0.503739
H	-1.711110	0.400864	0.879979
H	-1.195988	2.075525	0.826911
H	7.455158	0.507601	1.257419
H	-3.655853	0.858759	1.935352
H	-4.790310	0.554514	-2.205605
H	7.363377	-0.703123	-1.536179
H	8.494769	0.508566	-0.899358
H	0.690509	0.671453	1.410275
H	1.139689	0.218769	-2.833580
H	5.346346	0.993228	0.685867
H	3.458059	-0.481658	-2.491817
H	9.723818	-3.652296	0.711249
H	8.271663	-3.989605	1.623440
H	3.790206	-0.876155	2.323813
H	3.734422	0.877850	2.417698
H	2.329483	-0.066513	2.876157
H	8.408662	-3.895835	-1.447332
H	6.964939	-4.270583	-0.495857
H	8.355025	-5.356167	-0.466888

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	1.718002
Cl2	C32	1.718280
F3	C18	1.333835
F4	C18	1.334726
F5	C18	1.333323
F6	C34	1.325072
O7	C14	1.430476
O7	N11	1.371047
O8	N13	1.391151
O8	C23	1.431168
O9	C28	1.221439
O10	C30	1.225513
N11	C16	1.273902
N12	C30	1.342383
N12	H46	1.008202
N12	C20	1.432696
N13	C33	1.443024
N13	C28	1.333536
C14	C18	1.533216
C14	C15	1.533803
C14	C17	1.514683
C15	H38	1.091076
C15	C16	1.494651
C15	H37	1.091050
C16	C19	1.460973
C17	C22	1.389462
C17	C21	1.389431
C19	C27	1.396326
C19	C24	1.391075
C20	H39	1.092184
C20	C23	1.524335
C20	C28	1.525990
C21	C32	1.383912
C21	H40	1.081946
C22	H41	1.080630
C22	C31	1.383719
C23	H42	1.092016
C23	H43	1.087712
C24	H44	1.083198
C24	C26	1.393436
C25	C30	1.493678
C25	C29	1.394158
C25	C26	1.396429
C26	C35	1.501289
C27	H45	1.081203
C27	C29	1.378303
C29	H47	1.082404
C31	C34	1.382772
C32	C34	1.382661
C33	H49	1.088907
C33	H48	1.090181
C33	C36	1.517550
C35	H52	1.088728
C35	H51	1.091629
C35	H50	1.089597
C36	H55	1.089795
C36	H54	1.089892
C36	H53	1.089541

Solvation input


CPCM Dielectric	-0.06809513Eh
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	-2672.99615036	Eh
Nuclear Repulsion	4124.74126848	Eh
Electronic Energy	-6797.73741883	Eh
One Electron Energy	-11880.49281834	Eh
Two Electron Energy	5082.75539950	Eh
Potential Energy	-5337.88097622	Eh
Kinetic Energy	2664.88482586	Eh
Virial Ratio	2.00304378
Dispersion correction	-0.030527638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	103.54993	-101.06975	2.48018
y	-21.35651	23.53891	2.18241
z	3.43330	-2.12554	1.30776
μ [Debye]			9.03124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99615036	Eh
Final Single Point Energy	-2673.02667799
CPCM Dielectric	-0.06809513	Eh
Nuclear Repulsion	4124.74126848	Eh
Dispersion correction	-0.030527638	Eh

Report data

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