Fenpropathrin_CONF114_gas

Title:	Fenpropathrin_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413043
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_CONF114_gas
O	0.163363	2.571210	0.539919
O	0.683762	2.111303	-1.581647
O	-1.984520	-1.933457	1.319094
N	-2.401530	3.933811	2.116357
C	3.111152	0.638816	-0.136016
C	3.652077	1.945523	-0.629484
C	2.349700	1.934124	0.152586
C	2.543581	-0.377315	-1.101585
C	3.736666	-0.044372	1.060825
C	4.827251	2.587941	0.078815
C	3.681306	2.263514	-2.108088
C	1.027319	2.201731	-0.435293
C	-1.188940	2.716598	0.146731
C	-1.850897	1.386209	-0.132262
C	-1.852977	3.398109	1.261183
C	-1.616376	0.310681	0.715086
C	-2.676216	1.239363	-1.234124
C	-2.212756	-0.909472	0.448754
C	-3.282515	0.016216	-1.481203
C	-3.053602	-1.064014	-0.647699
C	-1.527555	-3.128692	0.846954
C	-0.737082	-3.237546	-0.290976
C	-1.850729	-4.257165	1.588853
C	-0.281392	-4.487749	-0.683189
C	-1.381190	-5.496983	1.188044
C	-0.599238	-5.621452	0.048533
H	2.427011	2.275432	1.179295
H	3.347576	-1.012292	-1.478359
H	1.833001	-1.025776	-0.584500
H	2.029518	0.050326	-1.956381
H	4.071188	0.646483	1.831691
H	3.018878	-0.722465	1.525313
H	4.598791	-0.639532	0.753471
H	4.786838	2.497400	1.162449
H	5.767464	2.145966	-0.256195
H	4.864890	3.653867	-0.151537
H	3.628014	3.342303	-2.262363
H	4.628472	1.920874	-2.529260
H	2.878292	1.817544	-2.683595
H	-1.272692	3.357050	-0.738179
H	-0.973492	0.408258	1.581000
H	-2.841149	2.072100	-1.905439
H	-3.932552	-0.099141	-2.337892
H	-3.522211	-2.019606	-0.844189
H	-0.475218	-2.361209	-0.870002
H	-2.464863	-4.154423	2.473798
H	0.332987	-4.569520	-1.570168
H	-1.636082	-6.373247	1.769297
H	-0.240294	-6.592285	-0.264498

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	1.354243
O1	C13	1.415789
O2	C12	1.200140
O3	C18	1.363132
O3	C21	1.363935
N4	C15	1.148568
C5	C7	1.530008
C5	C9	1.513421
C5	C8	1.512277
C5	C6	1.497863
C6	C7	1.519194
C6	C11	1.512694
C6	C10	1.515065
C7	H27	1.084712
C7	C12	1.471702
C8	H29	1.092155
C8	H30	1.085271
C8	H28	1.091587
C9	H31	1.087851
C9	H33	1.091761
C9	H32	1.091228
C10	H35	1.091592
C10	H34	1.088161
C10	H36	1.091181
C11	H37	1.091067
C11	H39	1.083941
C11	H38	1.091747
C13	C14	1.511939
C13	C15	1.465403
C13	H40	1.095563
C14	C16	1.389158
C14	C17	1.384491
C16	C18	1.383971
C16	H41	1.082880
C17	H42	1.082274
C17	C19	1.387348
C18	C20	1.390365
C19	H43	1.081560
C19	C20	1.383484
C20	H44	1.082293
C21	C23	1.388635
C21	C22	1.389813
C22	H45	1.082502
C22	C24	1.387261
C23	C25	1.385014
C23	H46	1.082056
C24	C26	1.386263
C24	H47	1.082072
C25	H48	1.081972
C25	C26	1.387597
C26	H49	1.081363

Total SCF energy

	Value	Units
Total Energy	-1132.67376637	Eh
Nuclear Repulsion	2270.78953929	Eh
Electronic Energy	-3403.46330565	Eh
One Electron Energy	-6049.94820989	Eh
Two Electron Energy	2646.48490423	Eh
Potential Energy	-2260.40073888	Eh
Kinetic Energy	1127.72697252	Eh
Virial Ratio	2.00438652
Dispersion correction	-0.025143872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.59232	-28.48971	1.10262
y	-4.84690	3.70058	-1.14632
z	-8.23801	7.23821	-0.99980
μ [Debye]			4.77521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67376637	Eh
Final Single Point Energy	-1132.69891024
Nuclear Repulsion	2270.78953929	Eh
Dispersion correction	-0.025143872	Eh

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