Fenpropathrin_CONF480_water

Title:	Fenpropathrin_CONF480_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412773
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_CONF480_water
O	0.899300	1.830854	0.422253
O	0.914291	3.038261	-1.464598
O	-1.527589	-2.871653	1.220701
N	-1.244287	2.332828	2.887090
C	3.967499	2.394102	-1.596571
C	3.931978	3.537559	-0.636001
C	2.978802	2.354762	-0.432929
C	3.498858	2.562280	-3.023894
C	5.089515	1.381044	-1.521425
C	5.014765	3.684795	0.410129
C	3.404639	4.889034	-1.056770
C	1.526763	2.471099	-0.593057
C	-0.525790	1.815669	0.428506
C	-1.036541	0.481568	-0.054127
C	-0.921420	2.099933	1.808153
C	-1.104234	-0.605924	0.807018
C	-1.388475	0.338356	-1.390447
C	-1.523143	-1.837135	0.326377
C	-1.792895	-0.902669	-1.859947
C	-1.859579	-1.997673	-1.012525
C	-2.497365	-3.842869	1.153599
C	-2.099553	-5.146837	1.410337
C	-3.830998	-3.540995	0.907581
C	-3.048763	-6.159169	1.420277
C	-4.766381	-4.565894	0.907660
C	-4.382732	-5.876108	1.161937
H	3.263722	1.693434	0.377499
H	4.350715	2.844325	-3.645512
H	3.114993	1.617278	-3.411742
H	2.730527	3.313453	-3.171973
H	5.973771	1.753621	-2.042474
H	5.382186	1.129967	-0.504086
H	4.788840	0.452525	-2.010207
H	4.656343	4.298709	1.238212
H	5.345589	2.737041	0.829594
H	5.886833	4.185534	-0.015453
H	4.225105	5.486250	-1.459006
H	2.624527	4.862435	-1.810805
H	3.008428	5.424727	-0.192453
H	-0.933377	2.617541	-0.192824
H	-0.839833	-0.510937	1.853962
H	-1.346046	1.186463	-2.060953
H	-2.059299	-1.022153	-2.901424
H	-2.171632	-2.959978	-1.397181
H	-1.057288	-5.365674	1.604587
H	-4.145666	-2.521788	0.722280
H	-2.737700	-7.175555	1.622615
H	-5.805139	-4.332172	0.714876
H	-5.118927	-6.668700	1.163630

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	1.354429
O1	C13	1.425185
O2	C12	1.206805
O3	C21	1.374128
O3	C18	1.367502
N4	C15	1.150038
C5	C8	1.511674
C5	C9	1.513557
C5	C7	1.527459
C5	C6	1.493804
C6	C11	1.510502
C6	C10	1.512777
C6	C7	1.532577
C7	C12	1.465467
C7	H27	1.084125
C8	H29	1.091241
C8	H30	1.084675
C8	H28	1.091613
C9	H33	1.091541
C9	H31	1.091886
C9	H32	1.087968
C10	H35	1.087949
C10	H34	1.091365
C10	H36	1.091953
C11	H39	1.091327
C11	H37	1.091616
C11	H38	1.085288
C13	H40	1.093241
C13	C15	1.463132
C13	C14	1.507855
C14	C16	1.388810
C14	C17	1.389287
C16	H41	1.083984
C16	C18	1.386500
C17	C19	1.387130
C17	H42	1.081972
C18	C20	1.389827
C19	H43	1.081629
C19	C20	1.386220
C20	H44	1.082298
C21	C23	1.389327
C21	C22	1.387264
C22	H45	1.082561
C22	C24	1.387773
C23	H46	1.082652
C23	C25	1.387573
C24	H47	1.082008
C24	C26	1.387925
C25	H48	1.082040
C25	C26	1.388706
C26	H49	1.081752

Solvation input


CPCM Dielectric	-0.03100823Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68401856	Eh
Nuclear Repulsion	2164.64088981	Eh
Electronic Energy	-3297.32490838	Eh
One Electron Energy	-5838.31060627	Eh
Two Electron Energy	2540.98569790	Eh
Potential Energy	-2260.32977340	Eh
Kinetic Energy	1127.64575483	Eh
Virial Ratio	2.00446795
Dispersion correction	-0.022910156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.32522	-26.48587	0.83935
y	12.27399	-13.25585	-0.98186
z	-13.71430	11.96906	-1.74525
μ [Debye]			5.51895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68401856	Eh
Final Single Point Energy	-1132.70692872
CPCM Dielectric	-0.03100823	Eh
Nuclear Repulsion	2164.64088981	Eh
Dispersion correction	-0.022910156	Eh

Report data

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