pyriofenone_CONF12_octanol

Title:	pyriofenone_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396658
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_CONF12_octanol
Cl	5.207570	0.902738	0.494053
O	-0.165489	1.431501	0.463317
O	-2.694839	2.356908	0.174367
O	-4.746288	0.669110	0.025359
O	0.723114	-2.296164	1.437592
O	0.355884	-0.949765	-1.960115
N	2.396320	0.056838	-2.123835
C	-0.930412	-0.838873	0.596886
C	-2.012067	-1.733706	0.557760
C	-1.182454	0.534554	0.445979
C	0.458290	-1.328978	0.751982
C	1.564298	-0.644640	0.012246
C	-2.467725	1.021438	0.272987
C	-3.297316	-1.237045	0.365032
C	-3.540220	0.124123	0.217432
C	2.730212	-0.229925	0.645478
C	-1.857294	-3.224071	0.670275
C	1.461755	-0.487631	-1.381901
C	3.711921	0.343259	-0.174406
C	2.956428	-0.334211	2.120262
C	3.506017	0.474798	-1.528491
C	0.155907	1.948777	1.748088
C	-2.581270	2.874423	-1.146623
C	-5.882059	-0.176245	-0.003366
C	0.202809	-0.783092	-3.362293
H	-4.115071	-1.943700	0.315683
H	-2.786224	-3.717231	0.386933
H	-1.071076	-3.610017	0.021309
H	-1.620041	-3.535090	1.687290
H	3.702203	-1.100515	2.339386
H	3.339482	0.605439	2.516112
H	2.057944	-0.583898	2.674230
H	4.259151	0.930098	-2.160985
H	-0.667391	2.533912	2.165522
H	0.410100	1.154699	2.455200
H	1.019435	2.599675	1.624191
H	-1.575021	2.741160	-1.551066
H	-2.794575	3.940768	-1.091274
H	-3.297914	2.410224	-1.828933
H	-5.836436	-0.894536	-0.825550
H	-6.741434	0.472782	-0.155051
H	-6.011602	-0.715451	0.938065
H	-0.769483	-1.205989	-3.603751
H	0.216575	0.268763	-3.650283
H	0.973026	-1.315535	-3.921256

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	1.731133
O2	C22	1.421797
O2	C10	1.356109
O3	C13	1.358229
O3	C23	1.423283
O4	C24	1.416131
O4	C15	1.337349
O5	C11	1.214760
O6	C25	1.420322
O6	C18	1.330733
N7	C21	1.326858
N7	C18	1.311611
C8	C9	1.404363
C8	C10	1.404493
C8	C11	1.480794
C9	C17	1.502598
C9	C14	1.391288
C10	C13	1.385245
C11	C12	1.496256
C12	C16	1.390082
C12	C18	1.406703
C13	C15	1.399466
C14	H26	1.081906
C14	C15	1.390527
C16	C20	1.495673
C16	C19	1.401607
C17	H27	1.089220
C17	H29	1.089652
C17	H28	1.090069
C19	C21	1.375952
C20	H32	1.084665
C20	H30	1.091521
C20	H31	1.089206
C21	H33	1.083770
C22	H34	1.092911
C22	H36	1.088439
C22	H35	1.093243
C23	H38	1.088877
C23	H37	1.092644
C23	H39	1.092980
C24	H41	1.087552
C24	H40	1.092708
C24	H42	1.092619
C25	H45	1.090490
C25	H44	1.090654
C25	H43	1.087426

Solvation input


CPCM Dielectric	-0.02906815Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.11472763	Eh
Nuclear Repulsion	2510.57822057	Eh
Electronic Energy	-4099.69294820	Eh
One Electron Energy	-7168.99701055	Eh
Two Electron Energy	3069.30406235	Eh
Potential Energy	-3172.82401408	Eh
Kinetic Energy	1583.70928645	Eh
Virial Ratio	2.00341315
Dispersion correction	-0.025734142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.45435	25.61273	-1.84162
y	-2.42394	2.63487	0.21093
z	-2.14005	1.48652	-0.65353
μ [Debye]			4.99588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.11472763	Eh
Final Single Point Energy	-1589.14046178
CPCM Dielectric	-0.02906815	Eh
Nuclear Repulsion	2510.57822057	Eh
Dispersion correction	-0.025734142	Eh

Report data

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