pyriofenone_CONF11_octanol

Title:	pyriofenone_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396659
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_CONF11_octanol
Cl	5.124620	0.769512	-0.975550
O	-0.261621	1.311517	-0.665832
O	-2.798264	2.236029	-0.598100
O	-4.826644	0.592331	-0.016461
O	0.640453	-2.538312	-0.899972
O	0.457365	-0.471426	2.134032
N	2.501644	0.524525	1.946036
C	-0.991423	-0.944673	-0.312044
C	-2.053061	-1.822172	-0.037476
C	-1.266063	0.425721	-0.457170
C	0.396502	-1.445280	-0.428260
C	1.533888	-0.611279	0.069933
C	-2.559869	0.916709	-0.384100
C	-3.342870	-1.313666	0.073596
C	-3.612071	0.039214	-0.099906
C	2.648801	-0.343895	-0.715391
C	-1.872592	-3.296609	0.188323
C	1.522672	-0.157290	1.400884
C	3.680842	0.380975	-0.103618
C	2.770910	-0.748993	-2.150171
C	3.566845	0.796875	1.202940
C	0.019176	1.607924	-2.027507
C	-2.833107	3.034507	0.578940
C	-5.934092	-0.232586	0.296261
C	0.389246	0.003573	3.471116
H	-4.144591	-2.001032	0.308604
H	-1.700560	-3.833455	-0.744362
H	-1.035752	-3.518792	0.849878
H	-2.769420	-3.715327	0.642942
H	3.103093	0.093627	-2.756204
H	3.517018	-1.538111	-2.263859
H	1.840670	-1.112885	-2.573794
H	4.358965	1.368649	1.672364
H	-0.817030	2.117369	-2.513215
H	0.883293	2.269600	-2.038530
H	0.255446	0.706043	-2.597838
H	-2.822759	4.076124	0.258976
H	-1.963594	2.857075	1.218292
H	-3.740619	2.859335	1.164042
H	-5.824768	-0.708454	1.273750
H	-6.096852	-1.002065	-0.462038
H	-6.803307	0.420546	0.322301
H	-0.566537	-0.342307	3.857623
H	1.192125	-0.402214	4.088161
H	0.420723	1.092888	3.517790

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	1.730815
O2	C22	1.421571
O2	C10	1.355389
O3	C13	1.357657
O3	C23	1.422745
O4	C15	1.337194
O4	C24	1.415883
O5	C11	1.215213
O6	C25	1.420584
O6	C18	1.330814
N7	C21	1.327034
N7	C18	1.311659
C8	C9	1.404446
C8	C10	1.405158
C8	C11	1.480017
C9	C17	1.502504
C9	C14	1.390871
C10	C13	1.385764
C11	C12	1.495794
C12	C18	1.406294
C12	C16	1.389697
C13	C15	1.399247
C14	C15	1.390272
C14	H26	1.081877
C16	C20	1.495864
C16	C19	1.401717
C17	H28	1.089643
C17	H29	1.089176
C17	H27	1.089816
C19	C21	1.375886
C20	H30	1.089784
C20	H31	1.091929
C20	H32	1.084998
C21	H33	1.083854
C22	H36	1.092927
C22	H35	1.088409
C22	H34	1.093017
C23	H37	1.089702
C23	H38	1.093758
C23	H39	1.093896
C24	H40	1.092651
C24	H41	1.092523
C24	H42	1.087563
C25	H43	1.087447
C25	H44	1.090881
C25	H45	1.090769

Solvation input


CPCM Dielectric	-0.02898848Eh
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	-1589.11476743	Eh
Nuclear Repulsion	2506.69341265	Eh
Electronic Energy	-4095.80818008	Eh
One Electron Energy	-7161.26207905	Eh
Two Electron Energy	3065.45389897	Eh
Potential Energy	-3172.82162005	Eh
Kinetic Energy	1583.70685262	Eh
Virial Ratio	2.00341472
Dispersion correction	-0.025621871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.79154	25.87050	-1.92104
y	-1.68144	2.07894	0.39750
z	4.25003	-3.53799	0.71204
μ [Debye]			5.30462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.11476743	Eh
Final Single Point Energy	-1589.1403893
CPCM Dielectric	-0.02898848	Eh
Nuclear Repulsion	2506.69341265	Eh
Dispersion correction	-0.025621871	Eh

Report data

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