Isocycloseram_CONF40_water

Title:	Isocycloseram_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348296
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_CONF40_water
Cl	-7.320602	-1.030431	-1.630005
Cl	-6.157374	-0.066663	3.486988
F	-4.153664	3.362604	-1.160719
F	-3.506545	3.474609	0.890089
F	-2.074507	3.667769	-0.707229
F	-7.702078	-1.045949	1.239622
O	-2.639130	1.174562	-1.667800
O	8.721093	-1.169915	1.168110
O	6.745433	-2.693965	-1.209489
O	5.644635	0.154997	-0.746575
N	-1.314936	0.833345	-1.787878
N	5.137118	-1.335239	0.864233
N	8.450281	-1.639798	-0.117088
C	-2.955490	1.504241	-0.315017
C	-1.701973	1.120531	0.479629
C	-0.763689	0.807006	-0.639648
C	-4.227247	0.798453	0.101356
C	-3.177074	3.021301	-0.320765
C	0.647373	0.465403	-0.483404
C	6.484879	-1.777502	1.058749
C	-4.551857	0.697892	1.449352
C	-5.083930	0.276809	-0.859200
C	7.452109	-0.792822	1.703897
C	1.404149	0.061123	-1.584971
C	3.348674	-0.147802	-0.211008
C	2.751003	-0.243741	-1.477182
C	1.254344	0.543194	0.764912
C	7.206336	-2.108822	-0.241781
C	2.598175	0.229704	0.894767
C	4.807831	-0.416858	-0.058139
C	-6.251989	-0.353541	-0.467001
C	-5.727154	0.074686	1.829523
C	9.610187	-1.955533	-0.908730
C	-6.578089	-0.448495	0.872599
C	3.505352	-0.681038	-2.698795
C	10.425910	-3.111283	-0.359885
H	-1.861007	0.236963	1.100481
H	-1.330914	1.906814	1.137704
H	6.439234	-2.700633	1.641830
H	-3.895504	1.086273	2.216982
H	-4.854545	0.339439	-1.912941
H	7.216507	0.242147	1.444707
H	7.514520	-0.889026	2.785083
H	0.931023	-0.024565	-2.554846
H	0.696035	0.849614	1.639535
H	4.405126	-1.806979	1.373674
H	3.063722	0.302055	1.869280
H	9.239364	-2.185659	-1.906296
H	10.217948	-1.054666	-0.999496
H	2.811662	-0.966141	-3.487944
H	4.134507	0.118962	-3.089534
H	4.151347	-1.536600	-2.500728
H	9.821424	-4.013895	-0.271529
H	10.853804	-2.882721	0.615519
H	11.249874	-3.323175	-1.040582

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	1.718340
Cl2	C32	1.718214
F3	C18	1.332568
F4	C18	1.334244
F5	C18	1.335264
F6	C34	1.324767
O7	C14	1.427863
O7	N11	1.372712
O8	C23	1.428141
O8	N13	1.394942
O9	C28	1.221181
O10	C30	1.225236
N11	C16	1.273970
N12	C30	1.342618
N12	H46	1.008901
N12	C20	1.431745
N13	C28	1.335264
N13	C33	1.439364
C14	C15	1.532971
C14	C17	1.512901
C14	C18	1.533168
C15	H38	1.090407
C15	C16	1.493806
C15	H37	1.091532
C16	C19	1.460206
C17	C21	1.390172
C17	C22	1.388771
C19	C24	1.396282
C19	C27	1.390237
C20	C28	1.523697
C20	H39	1.092812
C20	C23	1.523596
C21	H40	1.082079
C21	C32	1.383560
C22	C31	1.384024
C22	H41	1.080236
C23	H43	1.087250
C23	H42	1.092634
C24	H44	1.082519
C24	C26	1.385127
C25	C29	1.388704
C25	C30	1.491610
C25	C26	1.403428
C26	C35	1.500870
C27	C29	1.386009
C27	H45	1.081928
C29	H47	1.082425
C31	C34	1.381986
C32	C34	1.383298
C33	C36	1.517364
C33	H48	1.088855
C33	H49	1.090492
C35	H51	1.090189
C35	H50	1.088690
C35	H52	1.090196
C36	H53	1.089917
C36	H55	1.089570
C36	H54	1.089379

Solvation input


CPCM Dielectric	-0.06987876Eh
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	-2672.99751905	Eh
Nuclear Repulsion	4093.77006682	Eh
Electronic Energy	-6766.76758587	Eh
One Electron Energy	-11818.76107604	Eh
Two Electron Energy	5051.99349017	Eh
Potential Energy	-5337.90429764	Eh
Kinetic Energy	2664.90677859	Eh
Virial Ratio	2.00303603
Dispersion correction	-0.029589126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	110.69455	-109.14578	1.54876
y	-23.15035	22.30731	-0.84304
z	-4.54003	8.59498	4.05495
μ [Debye]			11.23923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99751905	Eh
Final Single Point Energy	-2673.02710817
CPCM Dielectric	-0.06987876	Eh
Nuclear Repulsion	4093.77006682	Eh
Dispersion correction	-0.029589126	Eh

Report data

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