Fenpropathrin_CONF395_gas

Title:	Fenpropathrin_CONF395_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412981
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_CONF395_gas
O	0.224346	2.184517	-0.612022
O	1.737317	0.541843	-0.670032
O	-2.360137	-2.817185	1.482841
N	-2.846928	2.533524	-1.789009
C	3.526039	2.648237	0.863343
C	3.865689	2.859553	-0.579124
C	2.402370	2.803869	-0.159681
C	3.782795	1.314142	1.526575
C	3.666565	3.780202	1.858350
C	4.357022	4.211372	-1.052042
C	4.486253	1.747561	-1.394735
C	1.486093	1.703449	-0.503164
C	-0.793418	1.227781	-0.834276
C	-1.188671	0.494916	0.429800
C	-1.936380	1.976399	-1.364855
C	-1.566272	-0.837680	0.335470
C	-1.208810	1.153688	1.648782
C	-1.967032	-1.518498	1.477660
C	-1.601812	0.457804	2.783300
C	-1.980304	-0.869527	2.707885
C	-2.339967	-3.530160	0.311754
C	-1.162645	-4.128077	-0.112000
C	-3.511479	-3.669979	-0.414993
C	-1.164690	-4.877524	-1.278678
C	-3.502753	-4.425494	-1.578538
C	-2.331481	-5.026915	-2.014697
H	1.903686	3.766611	-0.132830
H	3.676967	0.457034	0.870469
H	4.795784	1.301733	1.933461
H	3.093914	1.169153	2.360559
H	3.013216	3.608281	2.715537
H	4.690530	3.836995	2.232852
H	3.410117	4.755276	1.449379
H	5.430660	4.310622	-0.881049
H	4.183655	4.319083	-2.123929
H	3.865715	5.049970	-0.562517
H	4.144930	0.751699	-1.134678
H	4.272363	1.895491	-2.454599
H	5.571088	1.774359	-1.274877
H	-0.485804	0.500992	-1.594038
H	-1.539834	-1.336817	-0.625030
H	-0.923882	2.194524	1.721271
H	-1.618104	0.959782	3.741455
H	-2.289374	-1.411717	3.591702
H	-0.257416	-4.009114	0.469228
H	-4.420247	-3.196911	-0.066410
H	-0.248918	-5.347020	-1.612287
H	-4.416316	-4.540812	-2.146437
H	-2.328555	-5.613985	-2.923122

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	1.354726
O1	C13	1.414420
O2	C12	1.200120
O3	C21	1.371198
O3	C18	1.356888
N4	C15	1.148648
C5	C7	1.527557
C5	C9	1.513648
C5	C6	1.496906
C5	C8	1.511823
C6	C7	1.523265
C6	C10	1.514092
C6	C11	1.512233
C7	H27	1.084564
C7	C12	1.472572
C8	H28	1.084578
C8	H29	1.091722
C8	H30	1.091379
C9	H33	1.088022
C9	H32	1.091779
C9	H31	1.091417
C10	H35	1.091146
C10	H34	1.091690
C10	H36	1.088239
C11	H38	1.091304
C11	H39	1.091765
C11	H37	1.084376
C13	C14	1.513672
C13	H40	1.095485
C13	C15	1.465710
C14	C17	1.385750
C14	C16	1.388270
C16	H41	1.082773
C16	C18	1.388784
C17	C19	1.387745
C17	H42	1.081563
C18	C20	1.390968
C19	H43	1.081808
C19	C20	1.382299
C20	H44	1.081955
C21	C22	1.386780
C21	C23	1.385695
C22	H45	1.082321
C22	C24	1.386655
C23	C25	1.387341
C23	H46	1.082203
C24	C26	1.387603
C24	H47	1.081832
C25	C26	1.387018
C25	H48	1.081853
C26	H49	1.081617

Total SCF energy

	Value	Units
Total Energy	-1132.67474733	Eh
Nuclear Repulsion	2223.40044490	Eh
Electronic Energy	-3356.07519223	Eh
One Electron Energy	-5955.42609911	Eh
Two Electron Energy	2599.35090688	Eh
Potential Energy	-2260.39069124	Eh
Kinetic Energy	1127.71594390	Eh
Virial Ratio	2.00439721
Dispersion correction	-0.023796163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.22205	-29.87845	1.34360
y	13.07603	-13.44153	-0.36550
z	2.48331	-1.99315	0.49015
μ [Debye]			3.75215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67474733	Eh
Final Single Point Energy	-1132.6985435
Nuclear Repulsion	2223.4004449	Eh
Dispersion correction	-0.023796163	Eh

Report data

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