Fenpropathrin_CONF599_water

Title:	Fenpropathrin_CONF599_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459616
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_CONF599_water
O	0.560932	1.501370	0.036857
O	1.889471	1.749611	-1.734247
O	-3.572322	-2.585999	0.628320
N	-1.373970	2.640038	-2.514315
C	4.093575	2.015026	0.572117
C	3.763531	3.407931	0.142694
C	2.626371	2.442250	0.457433
C	4.676106	1.020009	-0.403818
C	4.584686	1.750077	1.977680
C	3.916784	4.553962	1.120289
C	4.040536	3.871291	-1.269549
C	1.717555	1.885865	-0.546931
C	-0.424437	0.909868	-0.792193
C	-1.543929	0.421980	0.094537
C	-0.935880	1.892735	-1.756625
C	-2.004010	-0.877547	-0.061398
C	-2.107266	1.268150	1.042845
C	-3.034252	-1.336076	0.752032
C	-3.133524	0.795043	1.844506
C	-3.597992	-0.504797	1.709500
C	-2.795876	-3.629861	0.179305
C	-3.310890	-4.423009	-0.834103
C	-1.568645	-3.920415	0.761265
C	-2.587134	-5.525768	-1.267805
C	-0.851329	-5.018630	0.310121
C	-1.354703	-5.823845	-0.703905
H	2.142111	2.608205	1.413413
H	4.439291	0.002586	-0.087580
H	4.333768	1.129587	-1.428439
H	5.763899	1.112193	-0.411682
H	4.111910	2.380336	2.727865
H	4.390417	0.712737	2.256027
H	5.663186	1.909595	2.039200
H	3.344010	5.416814	0.775580
H	3.570049	4.318196	2.124402
H	4.962228	4.860994	1.189578
H	4.078426	3.082551	-2.013478
H	3.289347	4.594912	-1.590357
H	5.006525	4.379601	-1.289555
H	-0.010649	0.075031	-1.365966
H	-1.560125	-1.517946	-0.813640
H	-1.755304	2.285138	1.158613
H	-3.575731	1.441854	2.590174
H	-4.396907	-0.872334	2.340647
H	-4.270075	-4.183421	-1.275072
H	-1.175594	-3.303579	1.559787
H	-2.989463	-6.147453	-2.056723
H	0.105124	-5.247964	0.761087
H	-0.791268	-6.680486	-1.048642

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	1.351452
O1	C13	1.417092
O2	C12	1.207410
O3	C18	1.366430
O3	C21	1.376274
N4	C15	1.150860
C5	C9	1.512281
C5	C8	1.510579
C5	C7	1.532436
C5	C6	1.494496
C6	C7	1.524708
C6	C11	1.511908
C6	C10	1.514122
C7	H27	1.084411
C7	C12	1.464328
C8	H28	1.091438
C8	H30	1.091720
C8	H29	1.085841
C9	H31	1.087898
C9	H32	1.091463
C9	H33	1.091967
C10	H35	1.088142
C10	H36	1.091798
C10	H34	1.091516
C11	H39	1.091748
C11	H37	1.084886
C11	H38	1.091252
C13	H40	1.094253
C13	C15	1.468922
C13	C14	1.509168
C14	C17	1.390194
C14	C16	1.387357
C16	C18	1.390437
C16	H41	1.083057
C17	H42	1.082379
C17	C19	1.385531
C18	C20	1.387650
C19	H43	1.081634
C19	C20	1.386918
C20	H44	1.082449
C21	C23	1.388955
C21	C22	1.386116
C22	C24	1.388524
C22	H45	1.082540
C23	H46	1.082873
C23	C25	1.387137
C24	C26	1.387703
C24	H47	1.082013
C25	C26	1.389246
C25	H48	1.082020
C26	H49	1.081728

Solvation input


CPCM Dielectric	-0.03623200Eh
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	-1132.68480087	Eh
Nuclear Repulsion	2183.43996832	Eh
Electronic Energy	-3316.12476919	Eh
One Electron Energy	-5875.70209983	Eh
Two Electron Energy	2559.57733064	Eh
Potential Energy	-2260.33225816	Eh
Kinetic Energy	1127.64745729	Eh
Virial Ratio	2.00446713
Dispersion correction	-0.022850254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.52021	-31.13548	1.38473
y	11.48684	-12.71148	-1.22463
z	7.35149	-5.06448	2.28701
μ [Debye]			7.47462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68480087	Eh
Final Single Point Energy	-1132.70765113
CPCM Dielectric	-0.036232	Eh
Nuclear Repulsion	2183.43996832	Eh
Dispersion correction	-0.022850254	Eh

Report data

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