Isocycloseram_CONF71_water

Title:	Isocycloseram_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348277
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_CONF71_water
Cl	-7.178979	-0.130969	-2.645046
Cl	-6.203914	-1.410511	2.441838
F	-3.529191	2.908105	1.555264
F	-1.997625	3.688104	0.257241
F	-4.032222	3.576605	-0.427319
F	-7.662820	-1.339506	-0.061859
O	-2.431470	1.723814	-1.604690
O	8.715184	-2.104162	-0.109132
O	6.930624	-0.264490	2.201828
O	4.982910	-1.910544	0.529542
N	-1.111170	1.380880	-1.761890
N	5.777138	-0.062254	-0.477807
N	8.372335	-1.706546	1.179650
C	-2.848906	1.533330	-0.250913
C	-1.649282	0.869369	0.434930
C	-0.644253	0.922511	-0.668782
C	-4.137210	0.738344	-0.213047
C	-3.104880	2.943879	0.291634
C	0.739499	0.469157	-0.551688
C	7.155230	-0.376000	-0.244307
C	-4.517928	0.098817	0.960846
C	-4.959218	0.682915	-1.331646
C	7.710563	-1.585677	-0.986867
C	1.591597	0.459764	-1.655837
C	3.386583	-0.372910	-0.310525
C	2.914634	0.048872	-1.562177
C	1.221648	0.029638	0.677640
C	7.436399	-0.754531	1.205495
C	2.531634	-0.399061	0.786327
C	4.778224	-0.858822	-0.066817
C	-6.146632	-0.026400	-1.275043
C	-5.709395	-0.602882	1.008247
C	8.694977	-2.654486	2.217994
C	-6.523469	-0.664853	-0.108181
C	3.762690	0.045849	-2.802084
C	7.837290	-3.905251	2.162421
H	-1.850679	-0.165796	0.715862
H	-1.307964	1.380488	1.335732
H	7.732811	0.520660	-0.479489
H	-3.893199	0.127402	1.843872
H	-4.689350	1.174340	-2.255463
H	6.943063	-2.339525	-1.176011
H	8.197225	-1.329150	-1.925131
H	1.216397	0.771380	-2.622332
H	0.587137	0.014494	1.553635
H	5.564724	0.825055	-0.905384
H	2.895780	-0.742309	1.745713
H	9.755068	-2.898747	2.145867
H	8.559413	-2.130575	3.162891
H	3.132814	0.083425	-3.689173
H	4.423840	0.913027	-2.845764
H	4.384361	-0.845917	-2.875112
H	8.120081	-4.576788	2.972659
H	7.969119	-4.443659	1.224456
H	6.780668	-3.664018	2.277676

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	1.718599
Cl2	C32	1.718138
F3	C18	1.333447
F4	C18	1.334566
F5	C18	1.333116
F6	C34	1.324924
O7	C14	1.429423
O7	N11	1.373138
O8	N13	1.391619
O8	C23	1.431261
O9	C28	1.220093
O10	C30	1.226238
N11	C16	1.273970
N12	C30	1.342111
N12	C20	1.432514
N12	H46	1.007601
N13	C33	1.442514
N13	C28	1.335282
C14	C17	1.514320
C14	C18	1.532817
C14	C15	1.533076
C15	H38	1.090498
C15	C16	1.493683
C15	H37	1.091352
C16	C19	1.460825
C17	C22	1.389256
C17	C21	1.389952
C19	C27	1.391723
C19	C24	1.394742
C20	H39	1.092204
C20	C28	1.524555
C20	C23	1.524175
C21	H40	1.082053
C21	C32	1.383554
C22	H41	1.080632
C22	C31	1.384299
C23	H43	1.087651
C23	H42	1.092300
C24	H44	1.082586
C24	C26	1.388536
C25	C29	1.390937
C25	C30	1.494044
C25	C26	1.402594
C26	C35	1.502191
C27	C29	1.382628
C27	H45	1.081758
C29	H47	1.082055
C31	C34	1.382460
C32	C34	1.383101
C33	H49	1.088894
C33	H48	1.090256
C33	C36	1.517606
C35	H52	1.089520
C35	H50	1.088615
C35	H51	1.091341
C36	H54	1.089514
C36	H55	1.089921
C36	H53	1.089687

Solvation input


CPCM Dielectric	-0.06827066Eh
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	-2672.99586708	Eh
Nuclear Repulsion	4113.90555495	Eh
Electronic Energy	-6786.90142203	Eh
One Electron Energy	-11858.85707725	Eh
Two Electron Energy	5071.95565522	Eh
Potential Energy	-5337.88326914	Eh
Kinetic Energy	2664.88740206	Eh
Virial Ratio	2.00304270
Dispersion correction	-0.030155941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	104.55867	-102.29577	2.26290
y	-22.60022	22.68487	0.08465
z	-0.58772	-0.47897	-1.06669
μ [Debye]			6.36248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99586708	Eh
Final Single Point Energy	-2673.02602302
CPCM Dielectric	-0.06827066	Eh
Nuclear Repulsion	4113.90555495	Eh
Dispersion correction	-0.030155941	Eh

Report data

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