pyriofenone_CONF32_water

Title:	pyriofenone_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396649
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20ClNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyriofenone_CONF32_water
Cl	3.920668	1.162087	2.034375
O	-0.359079	1.073019	-1.067314
O	-2.631610	2.305362	-0.215106
O	-4.399788	0.995789	1.283860
O	0.278474	-2.786693	-0.833684
O	1.702810	-1.160641	-2.732185
N	3.328980	0.077468	-1.704499
C	-0.998918	-0.979968	-0.007484
C	-1.944138	-1.688176	0.753798
C	-1.242084	0.369727	-0.313302
C	0.248862	-1.629421	-0.465355
C	1.518266	-0.837063	-0.432184
C	-2.390799	1.009311	0.124499
C	-3.085584	-1.032150	1.199329
C	-3.320457	0.304698	0.897392
C	2.023843	-0.310282	0.746720
C	-1.769103	-3.126067	1.151399
C	2.225062	-0.627880	-1.628408
C	3.205714	0.434222	0.637760
C	1.373445	-0.515660	2.076948
C	3.811969	0.606103	-0.584404
C	-0.676581	1.140900	-2.456594
C	-2.134943	3.253533	0.726629
C	-5.405358	0.328464	2.029819
C	2.306127	-0.867583	-3.986076
H	-3.792654	-1.586615	1.801515
H	-2.486445	-3.388037	1.927274
H	-1.935112	-3.800839	0.312194
H	-0.772133	-3.330727	1.541994
H	0.880871	0.398231	2.413622
H	0.632567	-1.310263	2.065540
H	2.116242	-0.778022	2.829643
H	4.723255	1.185135	-0.671215
H	-1.577169	1.730802	-2.636954
H	0.163312	1.626074	-2.950144
H	-0.816255	0.146697	-2.885176
H	-1.050234	3.181886	0.836623
H	-2.596433	3.130450	1.709194
H	-2.383591	4.242588	0.346047
H	-5.028136	-0.026824	2.990805
H	-5.828129	-0.512152	1.476061
H	-6.187934	1.061231	2.208438
H	1.679086	-1.347954	-4.732976
H	2.337199	0.204554	-4.182377
H	3.315658	-1.273613	-4.054596

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	C19	1.729590
O2	C22	1.426715
O2	C10	1.357517
O3	C23	1.425683
O3	C13	1.361275
O4	C24	1.418784
O4	C15	1.338626
O5	C11	1.214834
O6	C18	1.332256
O6	C25	1.422012
N7	C21	1.329416
N7	C18	1.312227
C8	C9	1.405187
C8	C10	1.405109
C8	C11	1.479321
C9	C17	1.502083
C9	C14	1.389880
C10	C13	1.385743
C11	C12	1.496769
C12	C16	1.386694
C12	C18	1.405087
C13	C15	1.399324
C14	H26	1.081669
C14	C15	1.390501
C16	C19	1.401063
C16	C20	1.494893
C17	H29	1.090137
C17	H27	1.088664
C17	H28	1.089560
C19	C21	1.375054
C20	H32	1.089555
C20	H31	1.086473
C20	H30	1.091410
C21	H33	1.083170
C22	H35	1.088304
C22	H34	1.091592
C22	H36	1.091619
C23	H38	1.092500
C23	H37	1.092623
C23	H39	1.088530
C24	H42	1.086866
C24	H40	1.091797
C24	H41	1.091796
C25	H45	1.090279
C25	H43	1.087105
C25	H44	1.090402

Solvation input


CPCM Dielectric	-0.03850075Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.10809180	Eh
Nuclear Repulsion	2506.90676830	Eh
Electronic Energy	-4096.01486010	Eh
One Electron Energy	-7161.69892261	Eh
Two Electron Energy	3065.68406251	Eh
Potential Energy	-3172.80332253	Eh
Kinetic Energy	1583.69523074	Eh
Virial Ratio	2.00341787
Dispersion correction	-0.025993829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.02886	21.31013	-1.71874
y	-1.90622	2.55458	0.64836
z	-2.33559	3.51808	1.18249
μ [Debye]			5.55294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.1080918	Eh
Final Single Point Energy	-1589.13408563
CPCM Dielectric	-0.03850075	Eh
Nuclear Repulsion	2506.9067683	Eh
Dispersion correction	-0.025993829	Eh

Report data

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