Fenpropathrin_CONF727_water

Title:	Fenpropathrin_CONF727_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459662
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_CONF727_water
O	0.558244	1.926553	0.472575
O	0.262501	3.272599	-1.276136
O	-1.968930	-2.393766	-1.145503
N	-1.084959	1.194782	3.227317
C	3.553501	1.997834	0.029447
C	3.124716	1.054411	-1.050128
C	2.423961	2.409310	-0.908299
C	3.323509	1.676361	1.489651
C	4.831882	2.793837	-0.136607
C	3.966316	0.890230	-2.296566
C	2.400184	-0.231367	-0.721489
C	0.999148	2.584908	-0.606210
C	-0.834762	1.999753	0.752713
C	-1.654899	1.123386	-0.163731
C	-0.959584	1.547878	2.139946
C	-1.410598	-0.244935	-0.198552
C	-2.631430	1.689348	-0.970187
C	-2.173420	-1.045869	-1.035328
C	-3.375534	0.875776	-1.813032
C	-3.156371	-0.491268	-1.845590
C	-1.634165	-3.135284	-0.037642
C	-0.702179	-4.147433	-0.215273
C	-2.241259	-2.935004	1.196087
C	-0.375745	-4.968403	0.855113
C	-1.895253	-3.755759	2.259793
C	-0.964353	-4.773463	2.096890
H	2.719617	3.125496	-1.667278
H	2.503792	0.994732	1.691575
H	4.228363	1.218320	1.894027
H	3.143875	2.589936	2.059142
H	5.699118	2.183553	0.123130
H	4.980498	3.173001	-1.145729
H	4.824999	3.655635	0.533490
H	3.362856	0.472437	-3.104610
H	4.389484	1.824744	-2.659046
H	4.790768	0.198464	-2.111898
H	3.127015	-1.043612	-0.655668
H	1.845942	-0.223250	0.211803
H	1.701063	-0.488662	-1.519549
H	-1.194427	3.032331	0.712261
H	-0.638039	-0.681009	0.424592
H	-2.812581	2.755738	-0.939558
H	-4.137875	1.308341	-2.446693
H	-3.741111	-1.128787	-2.496294
H	-0.241744	-4.294825	-1.183970
H	-2.978490	-2.154102	1.333416
H	0.348774	-5.759767	0.714597
H	-2.365865	-3.599420	3.221557
H	-0.703055	-5.411339	2.930490

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	1.338508
O1	C13	1.422779
O2	C12	1.210111
O3	C21	1.374508
O3	C18	1.367765
N4	C15	1.150118
C5	C9	1.515075
C5	C7	1.524644
C5	C8	1.512758
C5	C6	1.496458
C6	C11	1.512010
C6	C10	1.512896
C6	C7	1.531967
C7	H27	1.084612
C7	C12	1.467033
C8	H28	1.085047
C8	H29	1.091825
C8	H30	1.091425
C9	H33	1.091684
C9	H31	1.091791
C9	H32	1.088200
C10	H35	1.088016
C10	H34	1.091627
C10	H36	1.091954
C11	H37	1.091951
C11	H39	1.091728
C11	H38	1.085488
C13	C15	1.464304
C13	H40	1.094172
C13	C14	1.510137
C14	C16	1.390395
C14	C17	1.387190
C16	H41	1.084120
C16	C18	1.386934
C17	H42	1.082100
C17	C19	1.387796
C18	C20	1.389352
C19	C20	1.384883
C19	H43	1.081574
C20	H44	1.082482
C21	C23	1.389519
C21	C22	1.387298
C22	H45	1.082635
C22	C24	1.387904
C23	C25	1.387382
C23	H46	1.082671
C24	C26	1.387974
C24	H47	1.082095
C25	C26	1.388825
C25	H48	1.082085
C26	H49	1.081689

Solvation input


CPCM Dielectric	-0.03433348Eh
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	-1132.68112532	Eh
Nuclear Repulsion	2295.57713032	Eh
Electronic Energy	-3428.25825565	Eh
One Electron Energy	-6100.03764624	Eh
Two Electron Energy	2671.77939059	Eh
Potential Energy	-2260.33689159	Eh
Kinetic Energy	1127.65576627	Eh
Virial Ratio	2.00445647
Dispersion correction	-0.026252792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.86749	-25.90034	0.96716
y	1.54587	-1.88676	-0.34089
z	-3.57585	2.84543	-0.73042
μ [Debye]			3.20015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68112532	Eh
Final Single Point Energy	-1132.70737812
CPCM Dielectric	-0.03433348	Eh
Nuclear Repulsion	2295.57713032	Eh
Dispersion correction	-0.026252792	Eh

Report data

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