Fenpropathrin_CONF27_gas

Title:	Fenpropathrin_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419821
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_CONF27_gas
O	0.056505	2.397334	-0.150226
O	1.013802	0.582102	-1.035751
O	-2.718418	-2.467787	0.166806
N	-2.409691	4.330930	-1.224065
C	3.075477	0.932468	1.301819
C	3.674536	1.712335	0.173994
C	2.213691	1.941415	0.545252
C	2.830993	-0.553309	1.161116
C	3.403524	1.290795	2.735248
C	4.612416	2.864995	0.465875
C	4.051482	1.028916	-1.121266
C	1.082009	1.532935	-0.302792
C	-1.156237	2.074634	-0.823967
C	-1.982792	1.114786	-0.003040
C	-1.847955	3.347028	-1.036391
C	-1.981636	-0.229640	-0.344877
C	-2.677626	1.556483	1.116297
C	-2.660976	-1.141013	0.454025
C	-3.371050	0.641453	1.890432
C	-3.358279	-0.707001	1.572526
C	-1.654402	-3.107607	-0.404256
C	-1.943482	-4.096361	-1.333246
C	-0.339098	-2.840063	-0.045454
C	-0.909722	-4.822618	-1.903269
C	0.684714	-3.566607	-0.632513
C	0.408022	-4.559470	-1.560517
H	2.021348	2.862436	1.084294
H	2.566095	-0.872560	0.158541
H	3.729073	-1.097183	1.460395
H	2.025276	-0.866493	1.828258
H	2.625718	0.918721	3.403809
H	4.345786	0.829770	3.038100
H	3.489647	2.361432	2.907764
H	4.651027	3.541915	-0.388902
H	4.322630	3.457914	1.330863
H	5.625975	2.498858	0.641038
H	3.399047	0.212027	-1.408799
H	4.044925	1.749659	-1.940644
H	5.067352	0.637027	-1.041407
H	-0.946861	1.641261	-1.806710
H	-1.437680	-0.564240	-1.218401
H	-2.689189	2.606773	1.378185
H	-3.921929	0.978681	2.757981
H	-3.890885	-1.426276	2.180448
H	-2.973756	-4.292874	-1.599059
H	-0.107175	-2.070123	0.678649
H	-1.139101	-5.594309	-2.626023
H	1.708323	-3.352398	-0.354509
H	1.212648	-5.123095	-2.012619

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	1.424361
O1	C12	1.349859
O2	C12	1.202483
O3	C18	1.358721
O3	C21	1.366606
N4	C15	1.148404
C5	C8	1.512317
C5	C7	1.527430
C5	C9	1.513516
C5	C6	1.496347
C6	C11	1.512233
C6	C7	1.524591
C6	C10	1.514410
C7	H27	1.084362
C7	C12	1.471985
C8	H30	1.091944
C8	H29	1.091748
C8	H28	1.085011
C9	H33	1.087861
C9	H32	1.091843
C9	H31	1.091052
C10	H34	1.091034
C10	H35	1.087995
C10	H36	1.091806
C11	H38	1.091281
C11	H39	1.091763
C11	H37	1.084276
C13	C15	1.463757
C13	H40	1.094273
C13	C14	1.509444
C14	C17	1.389534
C14	C16	1.387204
C16	H41	1.082076
C16	C18	1.389370
C17	H42	1.082510
C17	C19	1.384703
C18	C20	1.387675
C19	H43	1.081588
C19	C20	1.385480
C20	H44	1.081940
C21	C23	1.389368
C21	C22	1.387164
C22	H45	1.082007
C22	C24	1.386014
C23	C25	1.385892
C23	H46	1.082091
C24	H47	1.081894
C24	C26	1.386786
C25	H48	1.082103
C25	C26	1.386913
C26	H49	1.081431

Total SCF energy

	Value	Units
Total Energy	-1132.67521086	Eh
Nuclear Repulsion	2291.31067617	Eh
Electronic Energy	-3423.98588703	Eh
One Electron Energy	-6091.03893872	Eh
Two Electron Energy	2667.05305170	Eh
Potential Energy	-2260.40365821	Eh
Kinetic Energy	1127.72844735	Eh
Virial Ratio	2.00438648
Dispersion correction	-0.025832422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.62126	-30.30844	1.31282
y	-0.92112	-0.00301	-0.92413
z	8.03393	-7.26385	0.77008
μ [Debye]			4.52591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67521086	Eh
Final Single Point Energy	-1132.70104328
Nuclear Repulsion	2291.31067617	Eh
Dispersion correction	-0.025832422	Eh

Report data

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