Isocycloseram_CONF27_water

Title:	Isocycloseram_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348302
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_CONF27_water
Cl	-5.974314	0.842440	3.509846
Cl	-6.960466	-1.703428	-1.075291
F	-4.315131	2.915216	-2.059794
F	-3.736798	3.780832	-0.174732
F	-2.296198	3.594222	-1.764284
F	-7.338922	-0.958054	1.701916
O	-2.530241	0.891049	-1.835521
O	8.791332	-1.499247	-0.086424
O	6.321842	-3.897912	-0.097652
O	5.355940	0.726055	1.489110
N	-1.200538	0.555326	-1.768067
N	5.268034	-1.281493	0.478526
N	8.221126	-2.697111	-0.503111
C	-2.938673	1.597668	-0.661369
C	-1.691968	1.621726	0.232076
C	-0.706083	0.943186	-0.659916
C	-4.138771	0.916793	-0.034839
C	-3.326376	2.990815	-1.167474
C	0.691671	0.695613	-0.313370
C	6.635876	-1.620501	0.759554
C	-4.915285	0.038889	-0.779423
C	-4.467104	1.181358	1.290016
C	7.680040	-0.653782	0.214936
C	1.604099	0.268997	-1.276777
C	3.340653	0.154341	0.365942
C	2.929360	-0.005073	-0.965738
C	1.127871	0.884348	0.995388
C	7.011433	-2.897289	0.024295
C	2.445730	0.621360	1.322785
C	4.742444	-0.097723	0.818397
C	-5.551748	0.549403	1.870555
C	-5.995814	-0.592535	-0.187135
C	9.144101	-3.669741	-1.031288
C	-6.312617	-0.341095	1.134711
C	3.858511	-0.417722	-2.072206
C	10.118138	-4.202747	0.003563
H	-1.834756	1.055207	1.153263
H	-1.359380	2.619341	0.522482
H	6.788524	-1.793095	1.831807
H	-4.684942	-0.178134	-1.812593
H	-3.876599	1.861073	1.890448
H	7.317274	-0.161055	-0.693519
H	8.028981	0.087107	0.928214
H	1.283176	0.161542	-2.305088
H	0.449961	1.228497	1.765159
H	4.704158	-1.953573	-0.021830
H	2.775656	0.766523	2.343234
H	8.534748	-4.474395	-1.439735
H	9.671458	-3.215544	-1.870502
H	3.990988	-1.500337	-2.113479
H	3.452585	-0.111196	-3.034758
H	4.846984	0.029159	-1.972085
H	10.761738	-4.949445	-0.460384
H	9.591651	-4.678576	0.830802
H	10.757465	-3.417255	0.404491

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	1.718053
Cl2	C32	1.718563
F3	C18	1.334011
F4	C18	1.333458
F5	C18	1.334747
F6	C34	1.325014
O7	C14	1.429951
O7	N11	1.373088
O8	C23	1.428495
O8	N13	1.390554
O9	C28	1.221333
O10	C30	1.226721
N11	C16	1.273939
N12	C30	1.339055
N12	H46	1.009952
N12	C20	1.436974
N13	C33	1.441133
N13	C28	1.334760
C14	C17	1.515376
C14	C18	1.532095
C14	C15	1.533980
C15	H38	1.090957
C15	H37	1.090833
C15	C16	1.492661
C16	C19	1.461199
C17	C22	1.390337
C17	C21	1.388559
C19	C27	1.392386
C19	C24	1.393800
C20	H39	1.096730
C20	C28	1.520472
C20	C23	1.523625
C21	H40	1.080554
C21	C32	1.384574
C22	H41	1.082233
C22	C31	1.383056
C23	H43	1.086021
C23	H42	1.095294
C24	H44	1.082572
C24	C26	1.388588
C25	C29	1.390878
C25	C30	1.494413
C25	C26	1.402835
C26	C35	1.502622
C27	C29	1.383150
C27	H45	1.081919
C29	H47	1.082238
C31	C34	1.383248
C32	C34	1.382340
C33	H49	1.090266
C33	H48	1.088856
C33	C36	1.517814
C35	H50	1.091471
C35	H52	1.089406
C35	H51	1.088687
C36	H54	1.089920
C36	H55	1.089257
C36	H53	1.089507

Solvation input


CPCM Dielectric	-0.05749787Eh
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	-2672.99575987	Eh
Nuclear Repulsion	4077.11578436	Eh
Electronic Energy	-6750.11154423	Eh
One Electron Energy	-11783.94909369	Eh
Two Electron Energy	5033.83754946	Eh
Potential Energy	-5337.87039568	Eh
Kinetic Energy	2664.87463581	Eh
Virial Ratio	2.00304747
Dispersion correction	-0.029449838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	110.21847	-107.94022	2.27825
y	-24.93650	24.87567	-0.06083
z	-5.03590	5.33981	0.30391
μ [Debye]			5.84420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99575987	Eh
Final Single Point Energy	-2673.02520971
CPCM Dielectric	-0.05749787	Eh
Nuclear Repulsion	4077.11578436	Eh
Dispersion correction	-0.029449838	Eh

Report data

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