Fenpropathrin_CONF199_gas

Title:	Fenpropathrin_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459336
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_CONF199_gas
O	0.748709	1.625555	-0.648532
O	2.618086	0.583206	0.015270
O	-2.984597	-2.609920	1.477562
N	-0.864044	0.410586	-3.298400
C	3.543459	3.412350	0.995312
C	3.910463	3.423107	-0.455110
C	2.507012	2.987129	-0.037578
C	4.159400	2.405274	1.940783
C	3.253575	4.714376	1.712435
C	3.987430	4.731004	-1.213405
C	4.896418	2.419626	-1.008942
C	2.026758	1.605474	-0.193447
C	0.096502	0.393346	-0.865208
C	-1.036580	0.176893	0.114856
C	-0.433954	0.419607	-2.233037
C	-1.452146	-1.125712	0.352349
C	-1.682164	1.244660	0.720237
C	-2.538161	-1.360852	1.185528
C	-2.746328	0.993248	1.573705
C	-3.184776	-0.298926	1.804345
C	-2.904408	-3.606259	0.544056
C	-3.284756	-3.408282	-0.777776
C	-2.478897	-4.852557	0.977559
C	-3.223705	-4.470119	-1.666241
C	-2.435474	-5.908954	0.080393
C	-2.800244	-5.722236	-1.244239
H	1.734674	3.722083	-0.235530
H	5.083758	2.815993	2.351671
H	3.486504	2.215600	2.778576
H	4.390938	1.446044	1.491834
H	2.655104	4.525534	2.605034
H	4.182489	5.189185	2.034039
H	2.707567	5.434867	1.106782
H	3.228716	5.452245	-0.917092
H	4.963172	5.199796	-1.071558
H	3.860725	4.552774	-2.282349
H	4.865743	1.445502	-0.532900
H	4.717076	2.265509	-2.074376
H	5.909727	2.811738	-0.903098
H	0.807593	-0.436389	-0.794227
H	-0.933920	-1.954301	-0.116015
H	-1.366291	2.260954	0.532579
H	-3.252611	1.818941	2.055499
H	-4.022370	-0.494453	2.460490
H	-3.625339	-2.437221	-1.114188
H	-2.190885	-4.988808	2.011628
H	-3.515366	-4.314315	-2.696283
H	-2.106338	-6.881731	0.420953
H	-2.758491	-6.546693	-1.942831

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	1.410908
O1	C12	1.356803
O2	C12	1.199276
O3	C21	1.367682
O3	C18	1.358219
N4	C15	1.148937
C5	C7	1.523777
C5	C9	1.514454
C5	C6	1.496172
C5	C8	1.512449
C6	C7	1.527771
C6	C10	1.513780
C6	C11	1.511890
C7	H27	1.084365
C7	C12	1.471023
C8	H28	1.091768
C8	H30	1.084107
C8	H29	1.091175
C9	H32	1.091675
C9	H33	1.088140
C9	H31	1.091129
C10	H35	1.091769
C10	H34	1.087951
C10	H36	1.091083
C11	H37	1.084654
C11	H39	1.091673
C11	H38	1.091359
C13	H40	1.095057
C13	C14	1.513688
C13	C15	1.467320
C14	C17	1.386864
C14	C16	1.387760
C16	H41	1.083736
C16	C18	1.388851
C17	C19	1.387105
C17	H42	1.080669
C18	C20	1.388788
C19	C20	1.383888
C19	H43	1.081766
C20	H44	1.081814
C21	C23	1.386450
C21	C22	1.389640
C22	C24	1.385855
C22	H45	1.082649
C23	C25	1.386639
C23	H46	1.082042
C24	C26	1.387516
C24	H47	1.081817
C25	H48	1.081946
C25	C26	1.386568
C26	H49	1.081436

Total SCF energy

	Value	Units
Total Energy	-1132.67461814	Eh
Nuclear Repulsion	2182.10693796	Eh
Electronic Energy	-3314.78155610	Eh
One Electron Energy	-5872.74027176	Eh
Two Electron Energy	2557.95871565	Eh
Potential Energy	-2260.39615887	Eh
Kinetic Energy	1127.72154073	Eh
Virial Ratio	2.00439211
Dispersion correction	-0.022997098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.96704	-26.48974	0.47730
y	21.62961	-21.02421	0.60540
z	4.82971	-3.78941	1.04030
μ [Debye]			3.29116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67461814	Eh
Final Single Point Energy	-1132.69761524
Nuclear Repulsion	2182.10693796	Eh
Dispersion correction	-0.022997098	Eh

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