Fenpropathrin_CONF198_gas

Title:	Fenpropathrin_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413028
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_CONF198_gas
O	1.838784	0.618747	-0.106564
O	1.070747	2.593631	0.621044
O	-3.559597	-2.158963	-0.134540
N	1.904109	-2.146674	1.719904
C	2.790294	3.694514	-1.796194
C	3.705235	3.776342	-0.614366
C	2.951209	2.480502	-0.882177
C	1.492594	4.469955	-1.818044
C	3.354067	3.541371	-3.192700
C	5.205004	3.705214	-0.811926
C	3.359064	4.648642	0.571411
C	1.857736	1.973755	-0.038115
C	0.812491	-0.064798	0.574602
C	-0.298907	-0.506499	-0.358933
C	1.438703	-1.228830	1.209913
C	-1.408367	-1.126594	0.201730
C	-0.222353	-0.308114	-1.727871
C	-2.437050	-1.567746	-0.617981
C	-1.271964	-0.730036	-2.533089
C	-2.373482	-1.365286	-1.991520
C	-3.499149	-2.981482	0.956360
C	-2.499001	-3.933683	1.111008
C	-4.521652	-2.873816	1.887026
C	-2.529552	-4.774543	2.212659
C	-4.545878	-3.730097	2.977137
C	-3.549404	-4.679251	3.148338
H	3.557511	1.683320	-1.298055
H	1.014720	4.574966	-0.849987
H	1.674035	5.471609	-2.211998
H	0.775088	3.984212	-2.481762
H	3.617580	4.515775	-3.608456
H	4.240872	2.912732	-3.239324
H	2.607443	3.095465	-3.852098
H	5.690629	3.402825	0.117114
H	5.510529	2.994926	-1.577572
H	5.603508	4.683104	-1.088459
H	3.746599	5.655384	0.404246
H	2.297944	4.729264	0.779017
H	3.835898	4.261850	1.473475
H	0.389917	0.564418	1.366143
H	-1.467004	-1.273706	1.274289
H	0.640189	0.163986	-2.175093
H	-1.220912	-0.573629	-3.602277
H	-3.185725	-1.707094	-2.618991
H	-1.703407	-4.023485	0.382459
H	-5.293395	-2.128239	1.748017
H	-1.748320	-5.512765	2.334745
H	-5.346826	-3.647021	3.699720
H	-3.567140	-5.340871	4.003536

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	1.408722
O1	C12	1.356868
O2	C12	1.199203
O3	C21	1.367572
O3	C18	1.357706
N4	C15	1.148534
C5	C8	1.511890
C5	C6	1.496840
C5	C9	1.513777
C5	C7	1.528118
C6	C10	1.514396
C6	C11	1.512220
C6	C7	1.522984
C7	H27	1.084461
C7	C12	1.471365
C8	H29	1.091527
C8	H28	1.084677
C8	H30	1.091459
C9	H33	1.091369
C9	H32	1.088018
C9	H31	1.091675
C10	H36	1.091579
C10	H35	1.088149
C10	H34	1.091048
C11	H38	1.084240
C11	H37	1.091630
C11	H39	1.091191
C13	C15	1.466537
C13	H40	1.095910
C13	C14	1.517166
C14	C17	1.385355
C14	C16	1.389159
C16	H41	1.084188
C16	C18	1.387346
C17	H42	1.080215
C17	C19	1.388552
C18	C20	1.389835
C19	H43	1.081773
C19	C20	1.382093
C20	H44	1.081800
C21	C22	1.389568
C21	C23	1.386811
C22	C24	1.386223
C22	H45	1.082505
C23	H46	1.082033
C23	C25	1.386415
C24	C26	1.387326
C24	H47	1.081758
C25	H48	1.081918
C25	C26	1.386782
C26	H49	1.081397

Total SCF energy

	Value	Units
Total Energy	-1132.67435090	Eh
Nuclear Repulsion	2190.64490448	Eh
Electronic Energy	-3323.31925538	Eh
One Electron Energy	-5889.77596496	Eh
Two Electron Energy	2566.45670958	Eh
Potential Energy	-2260.39177125	Eh
Kinetic Energy	1127.71742035	Eh
Virial Ratio	2.00439554
Dispersion correction	-0.023543886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.60023	-19.53159	0.06864
y	26.94520	-26.01741	0.92779
z	-10.36509	9.39279	-0.97230
μ [Debye]			3.42048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6743509	Eh
Final Single Point Energy	-1132.69789479
Nuclear Repulsion	2190.64490448	Eh
Dispersion correction	-0.023543886	Eh

Report data

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