Fenpropathrin_CONF336_gas

Title:	Fenpropathrin_CONF336_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412990
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_CONF336_gas
O	0.614959	2.216245	0.852444
O	0.811626	2.711148	-1.316723
O	-0.978475	-2.588803	0.716598
N	-1.786210	2.667133	3.089031
C	3.741910	1.608730	-0.968126
C	3.870418	3.065830	-0.652593
C	2.767508	2.251935	0.015605
C	3.278006	1.156285	-2.334191
C	4.710899	0.610427	-0.371070
C	4.971890	3.550687	0.266226
C	3.539425	4.110112	-1.694533
C	1.335437	2.427568	-0.274180
C	-0.793617	2.250136	0.707366
C	-1.335248	0.961423	0.134738
C	-1.330385	2.484086	2.050904
C	-0.943196	-0.250042	0.687618
C	-2.228273	0.992703	-0.923990
C	-1.444237	-1.434040	0.169820
C	-2.731897	-0.197404	-1.426616
C	-2.344181	-1.413731	-0.891321
C	-1.792765	-3.685065	0.783249
C	-3.073419	-3.607823	1.316265
C	-1.279036	-4.897798	0.350897
C	-3.839315	-4.759026	1.408091
C	-2.052954	-6.043913	0.457422
C	-3.335637	-5.979373	0.979746
H	2.954812	2.009361	1.055794
H	2.552170	1.810571	-2.804383
H	4.139637	1.077535	-3.000007
H	2.824609	0.165885	-2.268391
H	4.998925	0.840443	0.652600
H	4.265161	-0.385474	-0.363627
H	5.623334	0.557994	-0.968252
H	4.705359	4.518544	0.693290
H	5.173050	2.877906	1.097072
H	5.903353	3.681404	-0.287902
H	2.729113	3.839778	-2.362588
H	3.260696	5.048038	-1.211092
H	4.424315	4.307966	-2.302605
H	-1.100796	3.088510	0.073470
H	-0.251003	-0.287312	1.519857
H	-2.520435	1.937599	-1.362820
H	-3.423873	-0.180666	-2.257768
H	-2.732671	-2.336831	-1.301013
H	-3.466086	-2.660113	1.662536
H	-0.277683	-4.938582	-0.057044
H	-4.835998	-4.700375	1.824815
H	-1.649501	-6.990705	0.123613
H	-3.937892	-6.874165	1.057925

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	1.353893
O1	C13	1.416433
O2	C12	1.200705
O3	C18	1.359918
O3	C21	1.367224
N4	C15	1.148473
C5	C7	1.526728
C5	C9	1.513943
C5	C8	1.511968
C5	C6	1.496401
C6	C7	1.524901
C6	C10	1.514119
C6	C11	1.511860
C7	C12	1.471615
C7	H27	1.084398
C8	H28	1.084439
C8	H30	1.091234
C8	H29	1.091751
C9	H31	1.088010
C9	H32	1.091126
C9	H33	1.091748
C10	H36	1.091681
C10	H35	1.087844
C10	H34	1.090949
C11	H38	1.091380
C11	H39	1.091755
C11	H37	1.084428
C13	H40	1.095013
C13	C15	1.465588
C13	C14	1.510645
C14	C16	1.388175
C14	C17	1.385416
C16	C18	1.386004
C16	H41	1.083117
C17	H42	1.082016
C17	C19	1.386587
C18	C20	1.391521
C19	H43	1.081631
C19	C20	1.384311
C20	H44	1.082075
C21	C23	1.386206
C21	C22	1.389297
C22	C24	1.385748
C22	H45	1.082703
C23	H46	1.082029
C23	C25	1.387039
C24	C26	1.387955
C24	H47	1.081885
C25	C26	1.386457
C25	H48	1.081951
C26	H49	1.081423

Total SCF energy

	Value	Units
Total Energy	-1132.67536793	Eh
Nuclear Repulsion	2203.15520112	Eh
Electronic Energy	-3335.83056905	Eh
One Electron Energy	-5914.93162410	Eh
Two Electron Energy	2579.10105504	Eh
Potential Energy	-2260.40293149	Eh
Kinetic Energy	1127.72756356	Eh
Virial Ratio	2.00438741
Dispersion correction	-0.023427341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.04295	-26.36924	0.67371
y	6.08659	-6.89199	-0.80540
z	-12.19874	11.02917	-1.16958
μ [Debye]			3.99512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67536793	Eh
Final Single Point Energy	-1132.69879527
Nuclear Repulsion	2203.15520112	Eh
Dispersion correction	-0.023427341	Eh

Report data

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