Fenpropathrin_CONF443_gas

Title:	Fenpropathrin_CONF443_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459395
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_CONF443_gas
O	0.363382	2.549355	0.139607
O	1.461914	1.456476	-1.473761
O	-1.381906	-2.683386	-0.605041
N	-2.570205	4.064982	-0.004383
C	4.011787	1.928701	0.276873
C	3.888431	3.222627	-0.464341
C	2.666021	2.641962	0.243117
C	4.228350	0.631477	-0.469611
C	4.696599	1.892897	1.627248
C	4.446498	4.497473	0.130543
C	3.960986	3.253097	-1.974138
C	1.489455	2.131514	-0.479697
C	-0.875873	2.115990	-0.405928
C	-1.326937	0.828880	0.239673
C	-1.820897	3.210383	-0.169058
C	-1.197413	-0.359076	-0.461882
C	-1.823320	0.826271	1.538514
C	-1.569336	-1.558712	0.134075
C	-2.185137	-0.374277	2.123046
C	-2.061105	-1.571208	1.432976
C	-2.118405	-3.804824	-0.337901
C	-3.507182	-3.774860	-0.348959
C	-1.438569	-4.989722	-0.106444
C	-4.212920	-4.944344	-0.117146
C	-2.157001	-6.155990	0.113240
C	-3.543084	-6.137539	0.115260
H	2.399808	3.150821	1.162970
H	5.299573	0.469114	-0.604630
H	3.841676	-0.206706	0.112404
H	3.758411	0.587762	-1.445368
H	4.473936	2.755327	2.252154
H	4.384951	1.006279	2.181697
H	5.780524	1.841954	1.506941
H	3.944192	5.364962	-0.300364
H	4.329063	4.562815	1.210218
H	5.511370	4.589652	-0.092308
H	3.447810	4.137248	-2.356324
H	5.004688	3.321869	-2.286944
H	3.522920	2.389514	-2.463086
H	-0.792845	1.978991	-1.488250
H	-0.797414	-0.366693	-1.467793
H	-1.935102	1.752604	2.087170
H	-2.568926	-0.385630	3.134279
H	-2.345040	-2.500267	1.909069
H	-4.031394	-2.847116	-0.540123
H	-0.356628	-4.994201	-0.106844
H	-5.294549	-4.922169	-0.125418
H	-1.626599	-7.082268	0.289814
H	-4.099566	-7.047823	0.292418

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	C12	1.351358
O1	C13	1.421677
O2	C12	1.201914
O3	C21	1.367998
O3	C18	1.358791
N4	C15	1.148442
C5	C9	1.514517
C5	C8	1.512259
C5	C7	1.523472
C5	C6	1.496282
C6	C11	1.511846
C6	C7	1.527074
C6	C10	1.513459
C7	H27	1.084406
C7	C12	1.472184
C8	H30	1.083907
C8	H28	1.091838
C8	H29	1.091242
C9	H32	1.091160
C9	H33	1.091770
C9	H31	1.088059
C10	H36	1.091839
C10	H35	1.088007
C10	H34	1.091114
C11	H38	1.091738
C11	H37	1.091393
C11	H39	1.084780
C13	H40	1.094113
C13	C15	1.465221
C13	C14	1.508944
C14	C17	1.390464
C14	C16	1.385711
C16	C18	1.390186
C16	H41	1.082550
C17	H42	1.082410
C17	C19	1.383439
C18	C20	1.388934
C19	C20	1.387164
C19	H43	1.081672
C20	H44	1.081866
C21	C23	1.385544
C21	C22	1.389144
C22	H45	1.082613
C22	C24	1.385459
C23	C25	1.387295
C23	H46	1.081950
C24	H47	1.081888
C24	C26	1.387951
C25	H48	1.081894
C25	C26	1.386207
C26	H49	1.081515

Total SCF energy

	Value	Units
Total Energy	-1132.67579993	Eh
Nuclear Repulsion	2184.16554313	Eh
Electronic Energy	-3316.84134306	Eh
One Electron Energy	-5876.94065678	Eh
Two Electron Energy	2560.09931372	Eh
Potential Energy	-2260.40037894	Eh
Kinetic Energy	1127.72457902	Eh
Virial Ratio	2.00439045
Dispersion correction	-0.023100132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.00999	-29.06199	0.94799
y	6.64993	-7.83612	-1.18619
z	2.43939	-1.80637	0.63302
μ [Debye]			4.18159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67579993	Eh
Final Single Point Energy	-1132.69890006
Nuclear Repulsion	2184.16554313	Eh
Dispersion correction	-0.023100132	Eh

Report data

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