Fenpropathrin_CONF390_gas

Title:	Fenpropathrin_CONF390_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459381
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF390_gas
O	0.411495	2.654462	0.347891
O	1.320131	1.581455	-1.388290
O	-1.589085	-2.569638	-0.719345
N	-2.611357	3.898265	0.843252
C	4.044985	2.081697	0.090447
C	3.850500	3.326977	-0.716114
C	2.706407	2.809792	0.151431
C	4.167567	0.734706	-0.585518
C	4.870669	2.124919	1.359430
C	4.476492	4.629592	-0.264600
C	3.763750	3.264056	-2.224104
C	1.460614	2.263654	-0.409420
C	-0.864482	2.166625	-0.040527
C	-1.126155	0.791736	0.524515
C	-1.833285	3.143087	0.464032
C	-1.262812	-0.285770	-0.334273
C	-1.208852	0.608826	1.900334
C	-1.493653	-1.555679	0.181049
C	-1.426867	-0.661548	2.402496
C	-1.570004	-1.749798	1.554013
C	-2.336758	-3.674152	-0.415927
C	-3.664867	-3.561097	-0.023706
C	-1.746290	-4.919284	-0.561425
C	-4.397389	-4.709292	0.229940
C	-2.493736	-6.061503	-0.313014
C	-3.816742	-5.962226	0.089201
H	2.540921	3.375573	1.061483
H	3.847776	-0.057124	0.094149
H	3.585330	0.631805	-1.494234
H	5.214766	0.549117	-0.833363
H	4.705376	3.019759	1.955952
H	4.630876	1.268991	1.992041
H	5.936042	2.073818	1.126322
H	3.945409	5.474716	-0.705802
H	4.461006	4.769249	0.814336
H	5.516939	4.688582	-0.590888
H	3.306294	2.361025	-2.613036
H	3.185480	4.108844	-2.602583
H	4.766725	3.341058	-2.648414
H	-0.953849	2.141934	-1.131063
H	-1.180856	-0.153567	-1.405642
H	-1.111123	1.450481	2.573947
H	-1.488910	-0.814335	3.471545
H	-1.739276	-2.736725	1.964003
H	-4.123183	-2.585498	0.077709
H	-0.712078	-4.987753	-0.872167
H	-5.432355	-4.621872	0.532996
H	-2.033320	-7.033694	-0.429003
H	-4.394690	-6.854630	0.287304

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.420201
O1	C12	1.351629
O2	C12	1.201381
O3	C21	1.367855
O3	C18	1.359386
N4	C15	1.148694
C5	C9	1.514576
C5	C8	1.512065
C5	C7	1.525002
C5	C6	1.496358
C6	C11	1.511793
C6	C7	1.526127
C6	C10	1.514113
C7	H27	1.084292
C7	C12	1.471333
C8	H29	1.084137
C8	H30	1.092015
C8	H28	1.091425
C9	H32	1.091013
C9	H33	1.091774
C9	H31	1.088071
C10	H36	1.092004
C10	H35	1.088047
C10	H34	1.091303
C11	H38	1.091471
C11	H39	1.091754
C11	H37	1.084435
C13	C14	1.509326
C13	H40	1.094470
C13	C15	1.465141
C14	C17	1.390386
C14	C16	1.384634
C16	H41	1.082601
C16	C18	1.389789
C17	C19	1.383310
C17	H42	1.082446
C18	C20	1.388719
C19	C20	1.387335
C19	H43	1.081693
C20	H44	1.082021
C21	C22	1.389422
C21	C23	1.385704
C22	H45	1.082650
C22	C24	1.385380
C23	C25	1.387461
C23	H46	1.082055
C24	H47	1.081961
C24	C26	1.388093
C25	H48	1.081939
C25	C26	1.386354
C26	H49	1.081505

Total SCF energy

	Value	Units
Total Energy	-1132.67560784	Eh
Nuclear Repulsion	2186.47471485	Eh
Electronic Energy	-3319.15032268	Eh
One Electron Energy	-5881.58182814	Eh
Two Electron Energy	2562.43150546	Eh
Potential Energy	-2260.40225589	Eh
Kinetic Energy	1127.72664805	Eh
Virial Ratio	2.00438844
Dispersion correction	-0.023226688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.47653	-29.35015	1.12638
y	7.11918	-8.20914	-1.08996
z	-0.73554	1.07523	0.33969
μ [Debye]			4.07649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67560784	Eh
Final Single Point Energy	-1132.69883452
Nuclear Repulsion	2186.47471485	Eh
Dispersion correction	-0.023226688	Eh

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