Isocycloseram_CONF78_water

Title:	Isocycloseram_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348276
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_CONF78_water
Cl	-5.736693	-2.347924	1.516114
Cl	-6.808615	0.599768	-2.799115
F	-3.485546	2.261205	2.430098
F	-2.128626	3.640406	1.483186
F	-4.168449	3.504477	0.813877
F	-7.171083	-1.517574	-0.861602
O	-2.336614	2.433739	-0.927882
O	7.373148	-3.297336	-0.814596
O	6.749485	-2.258940	2.412455
O	5.982592	1.378917	-0.170648
N	-0.985329	2.324811	-1.145770
N	5.531813	-0.827776	0.005288
N	7.366886	-3.451403	0.566048
C	-2.723287	1.713530	0.245133
C	-1.451653	0.976631	0.682036
C	-0.462737	1.549907	-0.279943
C	-3.910995	0.829358	-0.066282
C	-3.133040	2.791275	1.257243
C	0.967800	1.251992	-0.276872
C	6.902885	-1.233193	0.180214
C	-4.709823	1.100309	-1.170194
C	-4.224339	-0.231889	0.774063
C	7.563748	-1.896237	-1.018404
C	1.821513	1.805948	-1.232911
C	3.703236	0.706436	-0.244268
C	3.185949	1.557704	-1.233657
C	1.497529	0.405739	0.690767
C	6.981320	-2.349697	1.215981
C	2.855526	0.133366	0.696645
C	5.172906	0.460443	-0.141312
C	-5.326904	-1.022919	0.502092
C	-5.807624	0.300666	-1.434878
C	7.383784	-4.814517	1.031452
C	-6.118040	-0.756957	-0.600764
C	4.039887	2.187291	-2.295505
C	6.143072	-5.599222	0.645571
H	-1.531053	-0.103464	0.547036
H	-1.166733	1.145137	1.721390
H	7.479276	-0.375533	0.522204
H	-4.488486	1.920016	-1.838244
H	-3.612912	-0.463707	1.636115
H	7.124919	-1.632687	-1.978122
H	8.632929	-1.668037	-1.029063
H	1.414831	2.450618	-2.001791
H	0.866694	-0.044062	1.445833
H	4.821815	-1.543229	-0.064648
H	3.254141	-0.518241	1.463561
H	8.285132	-5.295535	0.650070
H	7.486539	-4.763201	2.114073
H	4.771555	1.491249	-2.704515
H	3.419185	2.536564	-3.118970
H	4.587234	3.048569	-1.911956
H	6.211177	-6.603307	1.062873
H	6.041183	-5.696233	-0.434526
H	5.241059	-5.130704	1.038907

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	1.718082
Cl2	C32	1.718310
F3	C18	1.334475
F4	C18	1.334512
F5	C18	1.333155
F6	C34	1.324943
O7	N11	1.373067
O7	C14	1.429749
O8	C23	1.428616
O8	N13	1.389228
O9	C28	1.222102
O10	C30	1.224764
N11	C16	1.274062
N12	C20	1.440417
N12	H46	1.010377
N12	C30	1.345293
N13	C28	1.335975
N13	C33	1.440474
C14	C18	1.534209
C14	C17	1.513073
C14	C15	1.533283
C15	H37	1.091391
C15	H38	1.090793
C15	C16	1.493989
C16	C19	1.461232
C17	C21	1.389303
C17	C22	1.389464
C19	C24	1.396318
C19	C27	1.390353
C20	H39	1.088469
C20	C23	1.520872
C20	C28	1.524974
C21	H40	1.080371
C21	C32	1.383710
C22	H41	1.081996
C22	C31	1.383960
C23	H42	1.087699
C23	H43	1.093315
C24	H44	1.082666
C24	C26	1.386835
C25	C29	1.390086
C25	C26	1.403971
C25	C30	1.493667
C26	C35	1.501037
C27	C29	1.385055
C27	H45	1.081850
C29	H47	1.082426
C31	C34	1.383085
C32	C34	1.382270
C33	H48	1.090531
C33	H49	1.088697
C33	C36	1.517904
C35	H52	1.090183
C35	H50	1.089542
C35	H51	1.088741
C36	H54	1.089221
C36	H55	1.089885
C36	H53	1.089480

Solvation input


CPCM Dielectric	-0.06472151Eh
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	-2672.99587099	Eh
Nuclear Repulsion	4093.01252032	Eh
Electronic Energy	-6766.00839131	Eh
One Electron Energy	-11815.67905116	Eh
Two Electron Energy	5049.67065985	Eh
Potential Energy	-5337.86689163	Eh
Kinetic Energy	2664.87102063	Eh
Virial Ratio	2.00304887
Dispersion correction	-0.028792742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	97.49715	-96.17036	1.32678
y	-25.13279	21.92700	-3.20579
z	-4.55878	4.01115	-0.54763
μ [Debye]			8.92795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99587099	Eh
Final Single Point Energy	-2673.02466374
CPCM Dielectric	-0.06472151	Eh
Nuclear Repulsion	4093.01252032	Eh
Dispersion correction	-0.028792742	Eh

Report data

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