Fenpropathrin_CONF188_water

Title:	Fenpropathrin_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459523
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_CONF188_water
O	0.989274	1.164717	0.296115
O	0.852598	3.190894	-0.653314
O	-2.380109	-3.072747	-0.609227
N	-0.449384	0.476175	3.196637
C	3.611458	2.473393	-1.951995
C	3.998048	3.046526	-0.628080
C	2.920551	1.961130	-0.688138
C	2.861458	3.301294	-2.970018
C	4.521303	1.475581	-2.635819
C	5.298946	2.632914	0.025203
C	3.644228	4.468150	-0.259474
C	1.511683	2.218209	-0.380182
C	-0.374666	1.239957	0.699233
C	-1.247461	0.386944	-0.187829
C	-0.408554	0.803826	2.095043
C	-1.397019	-0.972450	0.053970
C	-1.868807	0.981115	-1.280057
C	-2.203083	-1.726905	-0.787813
C	-2.645777	0.207797	-2.128752
C	-2.825775	-1.144234	-1.882529
C	-2.551315	-3.577977	0.658301
C	-1.983544	-4.815691	0.924620
C	-3.305191	-2.919478	1.622297
C	-2.170724	-5.397492	2.170620
C	-3.473444	-3.508844	2.867330
C	-2.908177	-4.745436	3.149163
H	3.252871	0.983368	-0.358427
H	2.260724	4.105205	-2.557194
H	3.579324	3.755497	-3.655801
H	2.202068	2.667965	-3.565684
H	3.962127	0.911011	-3.383909
H	5.332376	1.991217	-3.153626
H	4.965841	0.754140	-1.953032
H	6.130500	3.207185	-0.388218
H	5.261817	2.836944	1.096709
H	5.530675	1.576713	-0.095596
H	4.467977	5.126495	-0.541667
H	2.746439	4.855096	-0.730259
H	3.514896	4.557419	0.820569
H	-0.732957	2.272352	0.678808
H	-0.902211	-1.441937	0.896570
H	-1.749034	2.041066	-1.462035
H	-3.132168	0.664319	-2.980063
H	-3.448533	-1.745833	-2.532198
H	-1.404229	-5.319812	0.161583
H	-3.762073	-1.960823	1.411611
H	-1.727700	-6.363142	2.376099
H	-4.058256	-2.995378	3.619098
H	-3.045084	-5.197221	4.122449

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	1.356515
O1	C13	1.424253
O2	C12	1.206280
O3	C21	1.375208
O3	C18	1.369132
N4	C15	1.150014
C5	C9	1.513625
C5	C7	1.528758
C5	C6	1.493548
C5	C8	1.511387
C6	C11	1.510653
C6	C7	1.530585
C6	C10	1.513337
C7	C12	1.464867
C7	H27	1.084050
C8	H30	1.091201
C8	H29	1.091756
C8	H28	1.085163
C9	H32	1.091716
C9	H33	1.088251
C9	H31	1.091355
C10	H36	1.088049
C10	H34	1.091873
C10	H35	1.091390
C11	H37	1.091610
C11	H39	1.091416
C11	H38	1.085076
C13	C15	1.462752
C13	H40	1.092991
C13	C14	1.508735
C14	C16	1.388808
C14	C17	1.389990
C16	C18	1.388359
C16	H41	1.084079
C17	C19	1.386357
C17	H42	1.082108
C18	C20	1.387679
C19	H43	1.081535
C19	C20	1.386006
C20	H44	1.082506
C21	C23	1.389690
C21	C22	1.387525
C22	C24	1.387820
C22	H45	1.082575
C23	H46	1.082658
C23	C25	1.387721
C24	C26	1.388006
C24	H47	1.082115
C25	H48	1.082039
C25	C26	1.388566
C26	H49	1.081730

Solvation input


CPCM Dielectric	-0.03088526Eh
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	-1132.68398835	Eh
Nuclear Repulsion	2196.51356326	Eh
Electronic Energy	-3329.19755161	Eh
One Electron Energy	-5902.20042987	Eh
Two Electron Energy	2573.00287826	Eh
Potential Energy	-2260.32749749	Eh
Kinetic Energy	1127.64350913	Eh
Virial Ratio	2.00446992
Dispersion correction	-0.023394055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.26521	-26.51217	0.75305
y	16.15860	-16.00790	0.15070
z	-11.34684	9.90262	-1.44422
μ [Debye]			4.15766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68398835	Eh
Final Single Point Energy	-1132.70738241
CPCM Dielectric	-0.03088526	Eh
Nuclear Repulsion	2196.51356326	Eh
Dispersion correction	-0.023394055	Eh

Report data

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