Fenpropathrin_CONF555_water

Title:	Fenpropathrin_CONF555_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459602
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_CONF555_water
O	0.609726	1.700160	-0.048836
O	1.186084	3.331053	-1.471226
O	-2.039846	-2.336567	1.530115
N	-1.481123	3.390349	1.920600
C	4.038275	1.983761	-1.351291
C	4.054809	2.985105	-0.243730
C	2.872941	2.018950	-0.361478
C	3.848621	2.413983	-2.787332
C	4.914340	0.752616	-1.268963
C	4.943012	2.768380	0.962392
C	3.889491	4.460850	-0.524519
C	1.519942	2.451718	-0.716390
C	-0.766304	2.017110	-0.190522
C	-1.576802	0.750376	-0.298158
C	-1.163405	2.790299	0.991747
C	-1.434855	-0.254736	0.650836
C	-2.461815	0.600478	-1.355839
C	-2.191818	-1.410919	0.536557
C	-3.218035	-0.559116	-1.452335
C	-3.093848	-1.567716	-0.511355
C	-2.259295	-3.669971	1.273577
C	-1.688623	-4.305699	0.178222
C	-3.023012	-4.376818	2.189459
C	-1.900397	-5.665172	0.001742
C	-3.215650	-5.739532	2.007218
C	-2.662355	-6.387145	0.911607
H	2.882066	1.214561	0.365226
H	3.372397	1.616861	-3.360845
H	3.255964	3.312978	-2.921916
H	4.825667	2.598039	-3.238272
H	5.929255	0.985289	-1.597444
H	4.976313	0.331263	-0.267782
H	4.527327	-0.028154	-1.926072
H	5.960593	3.102659	0.750460
H	4.575200	3.353395	1.807281
H	4.993109	1.730603	1.285399
H	3.414201	4.958464	0.322564
H	4.876443	4.910217	-0.650581
H	3.311934	4.699431	-1.411573
H	-0.948505	2.641430	-1.068578
H	-0.748621	-0.146186	1.482561
H	-2.563056	1.382468	-2.097173
H	-3.917072	-0.679552	-2.268849
H	-3.700219	-2.459753	-0.597456
H	-1.084473	-3.752844	-0.530166
H	-3.456824	-3.866855	3.040099
H	-1.461037	-6.162064	-0.853139
H	-3.807372	-6.292608	2.724666
H	-2.820069	-7.447721	0.768552

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	1.419151
O1	C12	1.356083
O2	C12	1.206014
O3	C18	1.366410
O3	C21	1.375477
N4	C15	1.150553
C5	C7	1.529370
C5	C8	1.511050
C5	C9	1.513270
C5	C6	1.493203
C6	C11	1.511289
C6	C10	1.513474
C6	C7	1.531056
C7	C12	1.464192
C7	H27	1.084077
C8	H28	1.091380
C8	H30	1.091715
C8	H29	1.085148
C9	H33	1.091409
C9	H31	1.091828
C9	H32	1.087999
C10	H35	1.091497
C10	H34	1.091846
C10	H36	1.088037
C11	H37	1.091361
C11	H39	1.085061
C11	H38	1.091740
C13	C15	1.467403
C13	C14	1.507683
C13	H40	1.092682
C14	C16	1.389600
C14	C17	1.387230
C16	C18	1.386655
C16	H41	1.083728
C17	H42	1.082282
C17	C19	1.387746
C18	C20	1.391533
C19	C20	1.384969
C19	H43	1.081597
C20	H44	1.082049
C21	C23	1.386267
C21	C22	1.389107
C22	H45	1.082802
C22	C24	1.387141
C23	C25	1.388276
C23	H46	1.082517
C24	C26	1.389129
C24	H47	1.082017
C25	C26	1.387769
C25	H48	1.082016
C26	H49	1.081739

Solvation input


CPCM Dielectric	-0.03306979Eh
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	-1132.68401350	Eh
Nuclear Repulsion	2162.53793503	Eh
Electronic Energy	-3295.22194853	Eh
One Electron Energy	-5834.02080680	Eh
Two Electron Energy	2538.79885826	Eh
Potential Energy	-2260.33210984	Eh
Kinetic Energy	1127.64809634	Eh
Virial Ratio	2.00446586
Dispersion correction	-0.022524680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.31082	-29.42878	0.88203
y	5.61236	-7.77052	-2.15816
z	-9.62505	8.13177	-1.49329
μ [Debye]			7.03741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6840135	Eh
Final Single Point Energy	-1132.70653818
CPCM Dielectric	-0.03306979	Eh
Nuclear Repulsion	2162.53793503	Eh
Dispersion correction	-0.022524680	Eh

Report data

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