Fenpropathrin_CONF103_gas

Title:	Fenpropathrin_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413050
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_CONF103_gas
O	0.646772	1.514262	0.750026
O	0.735285	2.851090	-1.036866
O	-2.186029	-2.667077	-0.749530
N	-1.438033	1.283896	3.310258
C	3.490449	1.410689	-1.550904
C	3.846953	2.609643	-0.729531
C	2.710267	1.702973	-0.271666
C	2.837127	1.569318	-2.905487
C	4.369186	0.178129	-1.517674
C	5.086618	2.591121	0.140329
C	3.571801	4.005447	-1.242088
C	1.295711	2.109121	-0.275978
C	-0.749229	1.758302	0.833923
C	-1.530882	0.879509	-0.112690
C	-1.117493	1.488210	2.226389
C	-1.488755	-0.500173	0.049279
C	-2.256155	1.447260	-1.147965
C	-2.201946	-1.310518	-0.821849
C	-2.958373	0.625757	-2.017655
C	-2.939413	-0.747762	-1.857825
C	-2.064803	-3.297375	0.457832
C	-1.207581	-4.385066	0.523425
C	-2.808326	-2.914793	1.567348
C	-1.097253	-5.097098	1.708123
C	-2.678071	-3.627571	2.748619
C	-1.825774	-4.719595	2.825882
H	2.956118	1.054373	0.561949
H	3.609434	1.665551	-3.671045
H	2.248953	0.681914	-3.145281
H	2.175977	2.424860	-2.990305
H	3.801376	-0.696351	-1.839204
H	5.212578	0.292593	-2.201464
H	4.771687	-0.045218	-0.531791
H	4.997557	3.333821	0.934624
H	5.269894	1.631194	0.618680
H	5.971379	2.842651	-0.447763
H	2.680429	4.094790	-1.852837
H	3.461223	4.697648	-0.405704
H	4.422300	4.346111	-1.835873
H	-0.972225	2.809775	0.626789
H	-0.910913	-0.937217	0.855147
H	-2.264960	2.520445	-1.282085
H	-3.528319	1.060508	-2.827600
H	-3.489424	-1.393474	-2.529553
H	-0.639809	-4.670859	-0.352245
H	-3.482446	-2.069522	1.514805
H	-0.430829	-5.948070	1.756453
H	-3.253287	-3.325234	3.613428
H	-1.732240	-5.272344	3.750588

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	1.351911
O1	C13	1.419652
O2	C12	1.201477
O3	C21	1.367368
O3	C18	1.358579
N4	C15	1.148591
C5	C7	1.526618
C5	C9	1.514096
C5	C8	1.512246
C5	C6	1.496409
C6	C7	1.524384
C6	C10	1.514519
C6	C11	1.512181
C7	C12	1.471714
C7	H27	1.084453
C8	H28	1.091695
C8	H29	1.091300
C8	H30	1.084558
C9	H33	1.088052
C9	H32	1.091779
C9	H31	1.091103
C10	H34	1.091073
C10	H36	1.091752
C10	H35	1.088058
C11	H37	1.084223
C11	H39	1.091779
C11	H38	1.091287
C13	C14	1.509747
C13	C15	1.465445
C13	H40	1.094636
C14	C16	1.389795
C14	C17	1.385697
C16	H41	1.083666
C16	C18	1.387143
C17	H42	1.081569
C17	C19	1.387205
C18	C20	1.390611
C19	C20	1.382917
C19	H43	1.081600
C20	H44	1.081977
C21	C23	1.389324
C21	C22	1.386436
C22	H45	1.082054
C22	C24	1.386604
C23	C25	1.385792
C23	H46	1.082442
C24	C26	1.386592
C24	H47	1.081947
C25	C26	1.387406
C25	H48	1.081747
C26	H49	1.081370

Total SCF energy

	Value	Units
Total Energy	-1132.67574350	Eh
Nuclear Repulsion	2238.16596768	Eh
Electronic Energy	-3370.84171118	Eh
One Electron Energy	-5985.07574618	Eh
Two Electron Energy	2614.23403499	Eh
Potential Energy	-2260.40383626	Eh
Kinetic Energy	1127.72809276	Eh
Virial Ratio	2.00438727
Dispersion correction	-0.023858192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.85130	-27.98993	0.86137
y	8.34578	-8.53865	-0.19287
z	-11.05152	10.08672	-0.96480
μ [Debye]			3.32383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6757435	Eh
Final Single Point Energy	-1132.69960169
Nuclear Repulsion	2238.16596768	Eh
Dispersion correction	-0.023858192	Eh

Report data

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