Fenpropathrin_CONF277_gas

Title:	Fenpropathrin_CONF277_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413001
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_CONF277_gas
O	0.517682	1.470841	0.606502
O	0.822868	2.805034	-1.161557
O	-3.123940	-2.440512	-0.149560
N	-1.574222	1.798947	3.157823
C	3.528920	1.293566	-1.531659
C	3.874397	2.350618	-0.530190
C	2.639871	1.479741	-0.307170
C	3.041484	1.667123	-2.913514
C	4.324172	0.005578	-1.573204
C	5.014417	2.134098	0.441959
C	3.730912	3.815368	-0.875456
C	1.268569	2.009646	-0.377921
C	-0.852482	1.852458	0.648025
C	-1.700554	0.933521	-0.197415
C	-1.240327	1.812377	2.059327
C	-2.003989	-0.344221	0.256576
C	-2.137885	1.360572	-1.442906
C	-2.750171	-1.195472	-0.545609
C	-2.892277	0.503682	-2.230469
C	-3.196729	-0.772438	-1.791988
C	-2.319612	-3.162560	0.688526
C	-0.964907	-3.331473	0.430385
C	-2.911843	-3.773702	1.782373
C	-0.203809	-4.112869	1.284747
C	-2.140405	-4.562249	2.623134
C	-0.785490	-4.730265	2.382977
H	2.756327	0.721561	0.459555
H	3.898509	1.758973	-3.583687
H	2.398794	0.880312	-3.312035
H	2.481282	2.593968	-2.960940
H	4.588162	-0.376040	-0.589026
H	3.750860	-0.773722	-2.077760
H	5.250647	0.146357	-2.133508
H	5.089819	1.111249	0.805053
H	5.968036	2.391728	-0.023107
H	4.890147	2.776453	1.315063
H	4.649915	4.169179	-1.346554
H	2.906192	4.042426	-1.542125
H	3.584858	4.402689	0.032897
H	-0.973425	2.883261	0.302193
H	-1.676367	-0.668076	1.237495
H	-1.884481	2.349854	-1.798501
H	-3.240037	0.830808	-3.200985
H	-3.784215	-1.445582	-2.402361
H	-0.508873	-2.859981	-0.430842
H	-3.968430	-3.631913	1.967198
H	0.851510	-4.243276	1.085001
H	-2.603204	-5.039411	3.476664
H	-0.186050	-5.339420	3.045654

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	1.350271
O1	C13	1.422921
O2	C12	1.202238
O3	C21	1.367730
O3	C18	1.358927
N4	C15	1.148198
C5	C8	1.512171
C5	C9	1.514287
C5	C7	1.524612
C5	C6	1.496547
C6	C10	1.513803
C6	C11	1.511717
C6	C7	1.527160
C7	H27	1.084558
C7	C12	1.471827
C8	H28	1.091815
C8	H29	1.091302
C8	H30	1.084028
C9	H31	1.088085
C9	H32	1.091133
C9	H33	1.091840
C10	H36	1.091042
C10	H35	1.091810
C10	H34	1.087999
C11	H38	1.084512
C11	H37	1.091642
C11	H39	1.091505
C13	C15	1.464173
C13	H40	1.093975
C13	C14	1.509450
C14	C16	1.389534
C14	C17	1.387400
C16	H41	1.083707
C16	C18	1.387414
C17	H42	1.081360
C17	C19	1.386947
C18	C20	1.389904
C19	C20	1.383271
C19	H43	1.081596
C20	H44	1.082043
C21	C22	1.389386
C21	C23	1.385905
C22	C24	1.385563
C22	H45	1.082582
C23	H46	1.081961
C23	C25	1.387012
C24	C26	1.387674
C24	H47	1.081944
C25	H48	1.081841
C25	C26	1.386254
C26	H49	1.081452

Total SCF energy

	Value	Units
Total Energy	-1132.67584847	Eh
Nuclear Repulsion	2239.35638390	Eh
Electronic Energy	-3372.03223237	Eh
One Electron Energy	-5987.28774605	Eh
Two Electron Energy	2615.25551368	Eh
Potential Energy	-2260.40670579	Eh
Kinetic Energy	1127.73085732	Eh
Virial Ratio	2.00438490
Dispersion correction	-0.023687486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.09967	-30.95227	1.14740
y	6.05523	-6.58233	-0.52709
z	-10.97921	9.91074	-1.06848
μ [Debye]			4.20435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67584847	Eh
Final Single Point Energy	-1132.69953596
Nuclear Repulsion	2239.3563839	Eh
Dispersion correction	-0.023687486	Eh

Report data

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