pyriofenone_CONF5_gas

Title:	pyriofenone_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396660
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_CONF5_gas
Cl	4.919849	1.152038	-1.023958
O	-0.285536	1.217068	-1.111316
O	-2.772609	2.330661	-0.549527
O	-4.732088	0.780677	0.369618
O	0.529686	-2.423428	-1.262603
O	0.596831	-1.043432	2.061020
N	2.555906	0.129881	1.947001
C	-1.023108	-0.887678	-0.355280
C	-2.047294	-1.719020	0.101971
C	-1.277682	0.469292	-0.571981
C	0.340226	-1.413527	-0.629670
C	1.500457	-0.662277	-0.050767
C	-2.529926	1.014647	-0.322036
C	-3.293214	-1.165230	0.371845
C	-3.547868	0.185588	0.160086
C	2.532252	-0.171615	-0.841094
C	-1.836260	-3.183344	0.358634
C	1.577409	-0.500639	1.338444
C	3.571116	0.483317	-0.170559
C	2.512740	-0.319580	-2.329875
C	3.535560	0.618544	1.202639
C	0.184683	2.334124	-0.373816
C	-3.246451	2.613277	-1.852819
C	-5.807379	-0.000561	0.825063
C	0.615498	-0.849376	3.462331
H	-4.070604	-1.815842	0.749609
H	-2.690015	-3.605405	0.887354
H	-1.707887	-3.738297	-0.569225
H	-0.949059	-3.362678	0.965502
H	3.130836	0.431263	-2.814460
H	2.892224	-1.300394	-2.617351
H	1.502953	-0.231243	-2.722857
H	4.332022	1.139751	1.720708
H	1.213787	2.505877	-0.686878
H	-0.403334	3.230317	-0.570218
H	0.179213	2.140461	0.701418
H	-2.528434	2.312303	-2.620653
H	-3.392269	3.690518	-1.913274
H	-4.201939	2.121713	-2.053724
H	-6.066386	-0.798406	0.122236
H	-6.658007	0.670658	0.917383
H	-5.608570	-0.446627	1.804100
H	0.580472	0.208708	3.726522
H	-0.275317	-1.345161	3.839591
H	1.501757	-1.288502	3.922165

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	1.730479
O2	C22	1.418741
O2	C10	1.354402
O3	C13	1.357402
O3	C23	1.415263
O4	C15	1.341794
O4	C24	1.404996
O5	C11	1.206814
O6	C25	1.414807
O6	C18	1.333519
N7	C21	1.323854
N7	C18	1.313527
C8	C9	1.396125
C8	C10	1.397546
C8	C11	1.486771
C9	C14	1.389904
C9	C17	1.501551
C10	C13	1.388524
C11	C12	1.498546
C12	C16	1.389232
C12	C18	1.400698
C13	C15	1.398566
C14	C15	1.390827
C14	H26	1.081821
C16	C19	1.399211
C16	C20	1.496243
C17	H28	1.088749
C17	H29	1.089759
C17	H27	1.089302
C19	C21	1.380298
C20	H32	1.087156
C20	H31	1.090251
C20	H30	1.086568
C21	H33	1.083699
C22	H36	1.092549
C22	H34	1.089294
C22	H35	1.089725
C23	H37	1.093482
C23	H38	1.088745
C23	H39	1.093140
C24	H42	1.094081
C24	H40	1.094352
C24	H41	1.087486
C25	H45	1.090749
C25	H44	1.087051
C25	H43	1.091130

Total SCF energy

	Value	Units
Total Energy	-1589.09650301	Eh
Nuclear Repulsion	2513.75881814	Eh
Electronic Energy	-4102.85532115	Eh
One Electron Energy	-7174.18124112	Eh
Two Electron Energy	3071.32591996	Eh
Potential Energy	-3172.88191257	Eh
Kinetic Energy	1583.78540955	Eh
Virial Ratio	2.00335342
Dispersion correction	-0.026679024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.57380	26.16250	-1.41130
y	-1.95898	2.32538	0.36639
z	4.48251	-3.88548	0.59703
μ [Debye]			4.00481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.09650301	Eh
Final Single Point Energy	-1589.12318204
Nuclear Repulsion	2513.75881814	Eh
Dispersion correction	-0.026679024	Eh

Report data

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