Isocycloseram_CONF69_water

Title:	Isocycloseram_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348280
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_CONF69_water
Cl	-7.201477	-0.024104	-2.693894
Cl	-6.311233	-1.358709	2.393994
F	-3.527219	2.901619	1.557687
F	-1.948940	3.639866	0.290881
F	-3.973010	3.600470	-0.429114
F	-7.744074	-1.231630	-0.120819
O	-2.427764	1.709682	-1.598109
O	8.733335	-2.049617	-0.167419
O	6.960404	-0.339368	2.250752
O	4.990232	-1.928999	0.540667
N	-1.105925	1.367398	-1.741573
N	5.759891	-0.038844	-0.408452
N	8.402747	-1.714250	1.142119
C	-2.858154	1.518712	-0.248692
C	-1.677567	0.823024	0.438481
C	-0.655104	0.892661	-0.648726
C	-4.164709	0.754413	-0.226345
C	-3.080608	2.932032	0.301643
C	0.727919	0.438957	-0.523753
C	7.144109	-0.344524	-0.203391
C	-4.570830	0.114975	0.938984
C	-4.977160	0.726570	-1.352657
C	7.704242	-1.513804	-1.004584
C	1.585823	0.439665	-1.623474
C	3.376876	-0.392119	-0.273567
C	2.909790	0.033697	-1.525324
C	1.204374	-0.008197	0.704994
C	7.453185	-0.779759	1.224789
C	2.516143	-0.431107	0.818152
C	4.772951	-0.865305	-0.028940
C	-6.182124	0.047067	-1.312054
C	-5.781109	-0.554833	0.970941
C	8.775994	-2.687745	2.138337
C	-6.586486	-0.588139	-0.152896
C	3.765311	0.042955	-2.760149
C	7.938581	-3.951425	2.072079
H	-1.895808	-0.216513	0.687531
H	-1.347028	1.305583	1.358270
H	7.707624	0.568816	-0.406876
H	-3.952990	0.120544	1.827224
H	-4.687010	1.217780	-2.270293
H	6.945648	-2.272518	-1.208200
H	8.168748	-1.212391	-1.940341
H	1.215004	0.756864	-2.589857
H	0.564539	-0.032551	1.576916
H	5.535193	0.841486	-0.841760
H	2.877067	-0.779682	1.776909
H	9.836662	-2.910155	2.021706
H	8.665095	-2.196759	3.103804
H	3.140650	0.055776	-3.650768
H	4.402225	0.927193	-2.807431
H	4.411339	-0.831206	-2.823077
H	8.048560	-4.458074	1.113882
H	6.882549	-3.732913	2.229172
H	8.259578	-4.642461	2.850817

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	1.718612
Cl2	C32	1.718234
F3	C18	1.333429
F4	C18	1.334847
F5	C18	1.333115
F6	C34	1.324809
O7	C14	1.429207
O7	N11	1.372953
O8	N13	1.391635
O8	C23	1.430725
O9	C28	1.220401
O10	C30	1.226013
N11	C16	1.273942
N12	C30	1.342057
N12	C20	1.432323
N12	H46	1.006591
N13	C33	1.442032
N13	C28	1.334832
C14	C17	1.513849
C14	C18	1.532915
C14	C15	1.532963
C15	H38	1.090014
C15	C16	1.494088
C15	H37	1.091005
C16	C19	1.460896
C17	C22	1.389039
C17	C21	1.389895
C19	C24	1.394771
C19	C27	1.391681
C20	H39	1.092312
C20	C28	1.524682
C20	C23	1.524098
C21	H40	1.082002
C21	C32	1.383633
C22	H41	1.080523
C22	C31	1.383948
C23	H42	1.092049
C23	H43	1.087316
C24	H44	1.082598
C24	C26	1.388284
C25	C29	1.390767
C25	C30	1.494247
C25	C26	1.402278
C26	C35	1.502263
C27	C29	1.382894
C27	H45	1.081772
C29	H47	1.082121
C31	C34	1.382260
C32	C34	1.383022
C33	H49	1.088803
C33	H48	1.089993
C33	C36	1.517412
C35	H51	1.090767
C35	H50	1.087919
C35	H52	1.088793
C36	H54	1.089784
C36	H55	1.089497
C36	H53	1.089463

Solvation input


CPCM Dielectric	-0.06893451Eh
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	-2672.99598422	Eh
Nuclear Repulsion	4111.01081507	Eh
Electronic Energy	-6784.00679928	Eh
One Electron Energy	-11853.03718830	Eh
Two Electron Energy	5069.03038902	Eh
Potential Energy	-5337.89430650	Eh
Kinetic Energy	2664.89832228	Eh
Virial Ratio	2.00303864
Dispersion correction	-0.030144187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	105.04739	-102.82726	2.22013
y	-23.16984	23.28335	0.11351
z	-0.55308	-0.53712	-1.09020
μ [Debye]			6.29340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99598422	Eh
Final Single Point Energy	-2673.0261284
CPCM Dielectric	-0.06893451	Eh
Nuclear Repulsion	4111.01081507	Eh
Dispersion correction	-0.030144187	Eh

Report data

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