Fenpropathrin_CONF178_gas

Title:	Fenpropathrin_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459333
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF178_gas
O	2.210179	0.299052	-0.641243
O	1.296431	1.851543	0.680428
O	-3.424885	-1.478491	0.394718
N	2.579214	-2.975547	-0.417581
C	2.471094	3.857408	-1.453641
C	3.565770	3.723406	-0.441864
C	2.910390	2.467037	-1.002857
C	1.117396	4.401674	-1.058712
C	2.797640	4.216493	-2.887216
C	5.007373	3.940180	-0.851588
C	3.344226	4.141336	0.994711
C	2.048002	1.574298	-0.212525
C	1.389426	-0.679526	-0.036882
C	-0.000666	-0.721055	-0.633128
C	2.070062	-1.958690	-0.258383
C	-1.068827	-1.068326	0.177205
C	-0.198651	-0.454882	-1.982095
C	-2.342695	-1.166448	-0.369295
C	-1.477886	-0.527755	-2.508004
C	-2.552866	-0.890599	-1.711213
C	-3.373913	-2.557217	1.231451
C	-2.662697	-3.710451	0.922673
C	-4.115472	-2.479072	2.402011
C	-2.695312	-4.782187	1.801924
C	-4.145489	-3.562239	3.265658
C	-3.432715	-4.716168	2.974484
H	3.514339	1.929590	-1.725639
H	0.346869	4.013102	-1.726897
H	0.811823	4.164508	-0.045282
H	1.120466	5.488531	-1.162164
H	3.715822	3.762314	-3.253400
H	1.992191	3.892960	-3.548437
H	2.896945	5.297969	-2.997066
H	5.251647	5.004139	-0.852923
H	5.675529	3.450494	-0.141434
H	5.243585	3.545122	-1.837432
H	3.579271	5.201872	1.103109
H	2.335467	3.983040	1.359586
H	4.016701	3.590348	1.654363
H	1.317642	-0.517446	1.044369
H	-0.916089	-1.260939	1.232667
H	0.634420	-0.191544	-2.619541
H	-1.640232	-0.315209	-3.556106
H	-3.551909	-0.959987	-2.120303
H	-2.091484	-3.781018	0.006015
H	-4.666016	-1.574655	2.624965
H	-2.140528	-5.678850	1.559324
H	-4.726806	-3.498593	4.175990
H	-3.454514	-5.557990	3.652999

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	1.355121
O1	C13	1.412977
O2	C12	1.199620
O3	C21	1.366152
O3	C18	1.360964
N4	C15	1.148293
C5	C8	1.511520
C5	C6	1.496651
C5	C9	1.513510
C5	C7	1.526211
C6	C11	1.512447
C6	C10	1.514293
C6	C7	1.524040
C7	C12	1.471503
C7	H27	1.084443
C8	H30	1.091774
C8	H28	1.091408
C8	H29	1.084741
C9	H33	1.091567
C9	H31	1.087855
C9	H32	1.091162
C10	H34	1.091641
C10	H36	1.088005
C10	H35	1.091120
C11	H37	1.091665
C11	H38	1.084337
C11	H39	1.091307
C13	H40	1.095685
C13	C15	1.465806
C13	C14	1.513139
C14	C16	1.384993
C14	C17	1.389157
C16	H41	1.083711
C16	C18	1.389615
C17	C19	1.385039
C17	H42	1.081523
C18	C20	1.386004
C19	H43	1.081688
C19	C20	1.386403
C20	H44	1.081784
C21	C23	1.387886
C21	C22	1.389648
C22	H45	1.082370
C22	C24	1.386638
C23	C25	1.385654
C23	H46	1.082025
C24	H47	1.081963
C24	C26	1.386729
C25	C26	1.387221
C25	H48	1.081982
C26	H49	1.081444

Total SCF energy

	Value	Units
Total Energy	-1132.67453747	Eh
Nuclear Repulsion	2203.29654104	Eh
Electronic Energy	-3335.97107852	Eh
One Electron Energy	-5915.11534417	Eh
Two Electron Energy	2579.14426566	Eh
Potential Energy	-2260.40307234	Eh
Kinetic Energy	1127.72853487	Eh
Virial Ratio	2.00438581
Dispersion correction	-0.023620776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.57105	-15.72589	-0.15484
y	28.87887	-27.62508	1.25379
z	-5.12856	4.77237	-0.35620
μ [Debye]			3.33630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67453747	Eh
Final Single Point Energy	-1132.69815825
Nuclear Repulsion	2203.29654104	Eh
Dispersion correction	-0.023620776	Eh

Report data

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