Fenpropathrin_CONF632_gas

Title:	Fenpropathrin_CONF632_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459449
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_CONF632_gas
O	0.309980	1.868423	0.214763
O	0.408806	2.440111	-1.936006
O	-2.481974	-2.341017	-0.545017
N	-1.594662	2.719874	2.767445
C	3.397503	1.597594	0.026180
C	2.840137	0.218518	-0.158781
C	2.292307	1.365343	-1.000233
C	3.133174	2.374441	1.296586
C	4.757163	1.950529	-0.540036
C	3.630612	-0.820217	-0.929306
C	2.040436	-0.449034	0.938400
C	0.934407	1.942212	-0.979698
C	-1.035410	2.304495	0.247447
C	-1.992058	1.286493	-0.333545
C	-1.336208	2.533394	1.663933
C	-1.750726	-0.068585	-0.140543
C	-3.112704	1.715498	-1.021885
C	-2.644115	-0.997198	-0.653462
C	-4.007117	0.775644	-1.515902
C	-3.780736	-0.575124	-1.337775
C	-1.397640	-2.854349	0.114977
C	-0.367449	-3.408482	-0.628924
C	-1.359423	-2.869690	1.501955
C	0.703975	-3.999966	0.024977
C	-0.278586	-3.453881	2.144609
C	0.753089	-4.022091	1.410877
H	2.647680	1.367138	-2.025097
H	2.182518	2.162300	1.773415
H	3.918616	2.158460	2.023361
H	3.164199	3.446760	1.095554
H	4.841993	3.030122	-0.673624
H	5.548231	1.641547	0.146196
H	4.960636	1.491477	-1.505311
H	4.138351	-0.421528	-1.805172
H	4.384814	-1.282695	-0.289591
H	2.963526	-1.611412	-1.276403
H	1.491237	0.226370	1.584665
H	1.328916	-1.160109	0.514712
H	2.719215	-1.023737	1.571522
H	-1.151228	3.255900	-0.282415
H	-0.870732	-0.390785	0.399617
H	-3.287528	2.771487	-1.182190
H	-4.885688	1.100876	-2.056456
H	-4.469091	-1.311320	-1.731017
H	-0.418114	-3.389260	-1.709749
H	-2.172145	-2.437024	2.071260
H	1.503015	-4.444310	-0.553765
H	-0.247804	-3.469147	3.225865
H	1.590084	-4.482665	1.917902

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	1.414674
O1	C12	1.349849
O2	C12	1.199452
O3	C21	1.369263
O3	C18	1.357903
N4	C15	1.148613
C5	C7	1.526081
C5	C8	1.512380
C5	C9	1.514543
C5	C6	1.498906
C6	C7	1.524259
C6	C10	1.515761
C6	C11	1.512929
C7	C12	1.475497
C7	H27	1.084730
C8	H30	1.091441
C8	H28	1.084489
C8	H29	1.091682
C9	H31	1.091129
C9	H33	1.088065
C9	H32	1.091867
C10	H34	1.088069
C10	H35	1.091761
C10	H36	1.091545
C11	H38	1.091513
C11	H39	1.091727
C11	H37	1.084181
C13	C14	1.512962
C13	H40	1.095143
C13	C15	1.466051
C14	C16	1.389866
C14	C17	1.383367
C16	C18	1.386922
C16	H41	1.081654
C17	H42	1.082300
C17	C19	1.388291
C18	C20	1.392242
C19	H43	1.081601
C19	C20	1.381141
C20	H44	1.081876
C21	C23	1.387589
C21	C22	1.386270
C22	C24	1.387584
C22	H45	1.082183
C23	H46	1.082509
C23	C25	1.386540
C24	H47	1.082058
C24	C26	1.386946
C25	H48	1.081802
C25	C26	1.387652
C26	H49	1.081556

Total SCF energy

	Value	Units
Total Energy	-1132.67049840	Eh
Nuclear Repulsion	2346.91847729	Eh
Electronic Energy	-3479.58897569	Eh
One Electron Energy	-6202.18713047	Eh
Two Electron Energy	2722.59815478	Eh
Potential Energy	-2260.39553536	Eh
Kinetic Energy	1127.72503696	Eh
Virial Ratio	2.00438534
Dispersion correction	-0.028498126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.20665	-27.18592	1.02073
y	-2.63464	1.69687	-0.93777
z	0.81019	-1.27859	-0.46841
μ [Debye]			3.71894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6704984	Eh
Final Single Point Energy	-1132.69899653
Nuclear Repulsion	2346.91847729	Eh
Dispersion correction	-0.028498126	Eh

Report data

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