Fenpropathrin_CONF24_gas

Title:	Fenpropathrin_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413016
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF24_gas
O	0.057961	2.370357	-0.010292
O	1.038260	0.670820	-1.081489
O	-2.853436	-2.431773	-0.118528
N	-2.332037	4.430477	-1.012234
C	3.170054	0.848878	1.215412
C	3.689445	1.790252	0.174992
C	2.231930	1.892375	0.613465
C	2.994435	-0.620188	0.901890
C	3.532030	1.050220	2.671534
C	4.571885	2.954419	0.576408
C	4.055952	1.285127	-1.202289
C	1.097353	1.543992	-0.257174
C	-1.143306	2.121111	-0.732504
C	-2.013825	1.127098	-0.002478
C	-1.800383	3.421357	-0.878863
C	-2.026402	-0.193461	-0.427331
C	-2.751844	1.514107	1.110504
C	-2.774152	-1.131647	0.273997
C	-3.506009	0.573148	1.790072
C	-3.515864	-0.751606	1.382245
C	-1.730158	-3.108492	-0.500493
C	-1.894896	-4.097985	-1.459863
C	-0.482497	-2.878014	0.066497
C	-0.806398	-4.861670	-1.849192
C	0.598981	-3.644102	-0.340769
C	0.446065	-4.637142	-1.296433
H	2.015571	2.731307	1.265269
H	2.240918	-1.055005	1.562242
H	2.689305	-0.830095	-0.117576
H	3.932806	-1.146242	1.088760
H	2.800111	0.556746	3.312914
H	4.507857	0.610694	2.887549
H	3.567514	2.095497	2.971075
H	4.278135	3.420025	1.514782
H	5.610487	2.633353	0.676372
H	4.539799	3.729704	-0.190556
H	3.441413	0.467757	-1.563209
H	3.981309	2.092714	-1.932440
H	5.093922	0.946346	-1.197143
H	-0.917521	1.749181	-1.736435
H	-1.446338	-0.492670	-1.291164
H	-2.750851	2.545795	1.438458
H	-4.088867	0.870441	2.651319
H	-4.099781	-1.492385	1.912244
H	-2.874063	-4.266094	-1.888848
H	-0.347388	-2.111388	0.818227
H	-0.940298	-5.633125	-2.595958
H	1.569860	-3.460768	0.100877
H	1.294526	-5.231336	-1.607059

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	1.423642
O1	C12	1.350617
O2	C12	1.202255
O3	C18	1.360400
O3	C21	1.365869
N4	C15	1.148376
C5	C9	1.513888
C5	C8	1.512380
C5	C7	1.526860
C5	C6	1.496137
C6	C10	1.514965
C6	C11	1.512079
C6	C7	1.525463
C7	H27	1.084189
C7	C12	1.471954
C8	H28	1.092208
C8	H30	1.091876
C8	H29	1.084655
C9	H33	1.087928
C9	H32	1.091826
C9	H31	1.091142
C10	H34	1.087945
C10	H35	1.091682
C10	H36	1.091023
C11	H38	1.091279
C11	H39	1.091870
C11	H37	1.084442
C13	C15	1.464176
C13	H40	1.094161
C13	C14	1.509571
C14	C17	1.390387
C14	C16	1.387276
C16	H41	1.082685
C16	C18	1.389670
C17	H42	1.082559
C17	C19	1.384190
C18	C20	1.386644
C19	H43	1.081597
C19	C20	1.386143
C20	H44	1.081948
C21	C22	1.388029
C21	C23	1.389696
C22	H45	1.082154
C22	C24	1.385503
C23	C25	1.386489
C23	H46	1.082159
C24	H47	1.082003
C24	C26	1.387306
C25	H48	1.082252
C25	C26	1.386653
C26	H49	1.081407

Total SCF energy

	Value	Units
Total Energy	-1132.67547216	Eh
Nuclear Repulsion	2281.75137010	Eh
Electronic Energy	-3414.42684226	Eh
One Electron Energy	-6071.91470790	Eh
Two Electron Energy	2657.48786564	Eh
Potential Energy	-2260.39351608	Eh
Kinetic Energy	1127.71804392	Eh
Virial Ratio	2.00439598
Dispersion correction	-0.025464715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.14197	-30.87195	1.27003
y	-1.20948	0.24753	-0.96195
z	7.76852	-6.98920	0.77932
μ [Debye]			4.50813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67547216	Eh
Final Single Point Energy	-1132.70093688
Nuclear Repulsion	2281.7513701	Eh
Dispersion correction	-0.025464715	Eh

Report data

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