Fenpropathrin_CONF247_gas

Title:	Fenpropathrin_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413012
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_CONF247_gas
O	0.208127	1.731457	0.909850
O	0.738560	2.585420	-1.084480
O	-2.678584	-2.311175	-0.427366
N	-2.174274	2.388892	3.115199
C	3.152953	0.590426	-0.961734
C	3.689344	1.811086	-0.282535
C	2.333415	1.256874	0.139675
C	2.702315	0.644864	-2.403640
C	3.711944	-0.774790	-0.624332
C	4.795571	1.681766	0.743064
C	3.792299	3.124185	-1.024643
C	1.055355	1.937275	-0.124607
C	-1.118435	2.199672	0.732342
C	-1.931312	1.261418	-0.130026
C	-1.691328	2.297978	2.077097
C	-1.906293	-0.099555	0.148528
C	-2.687759	1.753717	-1.179700
C	-2.639730	-0.970026	-0.643873
C	-3.437082	0.874841	-1.949557
C	-3.412221	-0.483616	-1.693257
C	-1.636254	-2.919754	0.217303
C	-0.339035	-2.829656	-0.271934
C	-1.914694	-3.668065	1.349365
C	0.682086	-3.492251	0.389046
C	-0.884326	-4.335290	1.996093
C	0.415582	-4.245859	1.523841
H	2.337015	0.728374	1.086567
H	1.934408	-0.108419	-2.588404
H	2.293993	1.600170	-2.713747
H	3.547866	0.414936	-3.054328
H	3.940015	-0.904749	0.431265
H	2.991881	-1.548957	-0.895040
H	4.626330	-0.966949	-1.188830
H	4.801191	2.552183	1.400397
H	4.701259	0.802798	1.377093
H	5.769265	1.634086	0.252163
H	2.994976	3.303186	-1.737837
H	3.785050	3.955033	-0.317177
H	4.740810	3.165073	-1.563389
H	-1.124190	3.201460	0.290588
H	-1.320510	-0.473844	0.978868
H	-2.688399	2.812228	-1.403914
H	-4.032034	1.250623	-2.770944
H	-3.984279	-1.174642	-2.298208
H	-0.130796	-2.246737	-1.160434
H	-2.931104	-3.726640	1.715287
H	1.693326	-3.422640	0.010528
H	-1.101888	-4.920869	2.879267
H	1.217072	-4.762183	2.034147

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	1.417921
O1	C12	1.352870
O2	C12	1.200753
O3	C21	1.368363
O3	C18	1.359068
N4	C15	1.148546
C5	C7	1.526072
C5	C9	1.513316
C5	C8	1.511665
C5	C6	1.496341
C6	C7	1.524453
C6	C10	1.514039
C6	C11	1.511805
C7	C12	1.471811
C7	H27	1.084403
C8	H28	1.091446
C8	H30	1.091429
C8	H29	1.084206
C9	H31	1.087746
C9	H33	1.091643
C9	H32	1.091379
C10	H34	1.090754
C10	H36	1.091484
C10	H35	1.087875
C11	H38	1.091269
C11	H37	1.084625
C11	H39	1.091601
C13	H40	1.094878
C13	C15	1.465004
C13	C14	1.511545
C14	C16	1.389412
C14	C17	1.384336
C16	H41	1.082912
C16	C18	1.386921
C17	H42	1.081997
C17	C19	1.388016
C18	C20	1.390879
C19	H43	1.081599
C19	C20	1.382647
C20	H44	1.082004
C21	C23	1.385302
C21	C22	1.389334
C22	C24	1.385141
C22	H45	1.082862
C23	H46	1.081859
C23	C25	1.387481
C24	H47	1.082002
C24	C26	1.388059
C25	H48	1.081773
C25	C26	1.385922
C26	H49	1.081383

Total SCF energy

	Value	Units
Total Energy	-1132.67459176	Eh
Nuclear Repulsion	2300.63924744	Eh
Electronic Energy	-3433.31383921	Eh
One Electron Energy	-6109.65125936	Eh
Two Electron Energy	2676.33742016	Eh
Potential Energy	-2260.41054174	Eh
Kinetic Energy	1127.73594998	Eh
Virial Ratio	2.00437925
Dispersion correction	-0.025654467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.36152	-30.09082	1.27070
y	0.26429	-0.94460	-0.68031
z	-8.71809	7.77047	-0.94762
μ [Debye]			4.38449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67459176	Eh
Final Single Point Energy	-1132.70024623
Nuclear Repulsion	2300.63924744	Eh
Dispersion correction	-0.025654467	Eh

Report data

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