Isocycloseram_CONF38_water

Title:	Isocycloseram_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348298
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_CONF38_water
Cl	-5.846660	-1.239307	2.603335
Cl	-7.251325	0.043249	-2.384859
F	-3.474535	3.229386	1.544142
F	-2.061084	4.065756	0.150230
F	-4.126850	3.851984	-0.411043
F	-7.485723	-1.219391	0.207576
O	-2.485517	2.054910	-1.659223
O	8.222709	-3.084746	-0.755651
O	6.122844	-2.728119	1.953223
O	5.823063	1.170669	-0.453658
N	-1.135659	1.862675	-1.847079
N	5.326952	-1.030775	-0.282073
N	7.582899	-3.542816	0.395930
C	-2.833915	1.866137	-0.286691
C	-1.575614	1.268782	0.350222
C	-0.600434	1.451685	-0.766043
C	-4.077761	1.015369	-0.172928
C	-3.128357	3.270870	0.256297
C	0.827101	1.157742	-0.674726
C	6.666230	-1.500284	-0.104511
C	-4.973759	0.932704	-1.230911
C	-4.344402	0.351981	1.018469
C	7.308840	-2.146734	-1.322645
C	1.326025	0.539497	0.467936
C	3.531498	0.541761	-0.450243
C	2.672859	0.212323	0.601267
C	1.705595	1.491016	-1.706722
C	6.739209	-2.637603	0.902993
C	3.047707	1.197357	-1.580671
C	4.999619	0.267231	-0.387810
C	-5.496400	-0.402858	1.144632
C	-6.123005	0.173243	-1.095312
C	8.256070	-4.619478	1.075424
C	-6.384764	-0.492803	0.087984
C	3.148827	-0.452253	1.861362
C	9.597876	-4.217283	1.660141
H	-1.693616	0.206593	0.577037
H	-1.259990	1.757305	1.272763
H	7.286695	-0.684522	0.277424
H	-4.792464	1.442365	-2.166775
H	-3.659614	0.403874	1.854598
H	6.557463	-2.662303	-1.930534
H	7.879897	-1.461376	-1.944983
H	0.659483	0.297802	1.286874
H	1.349039	1.987975	-2.598359
H	4.584417	-1.715963	-0.293265
H	3.726909	1.464794	-2.379995
H	7.578228	-4.955274	1.858856
H	8.364559	-5.448482	0.375532
H	2.405903	-0.341161	2.649744
H	3.310888	-1.522427	1.720673
H	4.083381	-0.024634	2.225218
H	10.026151	-5.066128	2.193554
H	9.489514	-3.394744	2.368118
H	10.306912	-3.919483	0.888272

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	1.717598
Cl2	C32	1.718411
F3	C18	1.334206
F4	C18	1.334978
F5	C18	1.334176
F6	C34	1.324516
O7	N11	1.376358
O7	C14	1.428587
O8	N13	1.394749
O8	C23	1.427062
O9	C28	1.221099
O10	C30	1.224172
N11	C16	1.274369
N12	H46	1.010429
N12	C20	1.430256
N12	C30	1.342813
N13	C28	1.337287
N13	C33	1.440164
C14	C18	1.534538
C14	C15	1.531605
C14	C17	1.511258
C15	H38	1.090576
C15	C16	1.493478
C15	H37	1.092527
C16	C19	1.460342
C17	C21	1.388875
C17	C22	1.389463
C19	C27	1.395650
C19	C24	1.391700
C20	H39	1.093764
C20	C28	1.521146
C20	C23	1.521412
C21	C32	1.384173
C21	H40	1.080955
C22	H41	1.082007
C22	C31	1.383040
C23	H42	1.095403
C23	H43	1.087716
C24	H44	1.083215
C24	C26	1.392401
C25	C30	1.494873
C25	C29	1.393459
C25	C26	1.396948
C26	C35	1.502014
C27	H45	1.081257
C27	C29	1.379634
C29	H47	1.082477
C31	C34	1.383396
C32	C34	1.382868
C33	H48	1.089034
C33	C36	1.517926
C33	H49	1.090351
C35	H50	1.088955
C35	H52	1.090248
C35	H51	1.091480
C36	H54	1.090662
C36	H53	1.090177
C36	H55	1.089586

Solvation input


CPCM Dielectric	-0.06356367Eh
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	-2672.99632843	Eh
Nuclear Repulsion	4083.02370184	Eh
Electronic Energy	-6756.02003027	Eh
One Electron Energy	-11795.82280777	Eh
Two Electron Energy	5039.80277750	Eh
Potential Energy	-5337.87267288	Eh
Kinetic Energy	2664.87634445	Eh
Virial Ratio	2.00304704
Dispersion correction	-0.029463784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	105.74528	-104.00555	1.73972
y	-30.53922	27.75179	-2.78743
z	6.00244	-5.56486	0.43757
μ [Debye]			8.42555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99632843	Eh
Final Single Point Energy	-2673.02579221
CPCM Dielectric	-0.06356367	Eh
Nuclear Repulsion	4083.02370184	Eh
Dispersion correction	-0.029463784	Eh

Report data

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