Fenpropathrin_CONF9_water

Title:	Fenpropathrin_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459679
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_CONF9_water
O	0.014750	1.951927	0.613505
O	0.868083	1.970074	-1.455280
O	-2.364762	-2.304092	-0.768978
N	-2.099692	4.094301	1.930643
C	2.991530	0.044255	-0.066772
C	3.630561	1.393397	-0.124466
C	2.211582	1.272709	0.420937
C	2.563843	-0.673151	-1.326114
C	3.394999	-0.943224	1.005451
C	4.676658	1.771992	0.902515
C	3.913213	2.068181	-1.447315
C	1.021479	1.761955	-0.277694
C	-1.225793	2.419584	0.123933
C	-2.222397	1.299685	-0.117088
C	-1.717123	3.352514	1.139709
C	-1.788961	-0.009041	-0.274611
C	-3.571400	1.612607	-0.238508
C	-2.721091	-1.004502	-0.544630
C	-4.486188	0.607929	-0.510077
C	-4.071072	-0.705344	-0.658189
C	-1.244862	-2.844467	-0.184336
C	-0.426681	-3.623334	-0.989466
C	-0.973681	-2.687754	1.169672
C	0.671611	-4.261344	-0.429188
C	0.135313	-3.320134	1.712691
C	0.959914	-4.109253	0.920068
H	2.128930	1.344066	1.499752
H	3.384587	-1.298437	-1.683469
H	1.720969	-1.335914	-1.114767
H	2.272394	-0.024210	-2.146200
H	4.296461	-1.480976	0.703599
H	3.589958	-0.482542	1.971563
H	2.606001	-1.684057	1.151198
H	4.444131	1.423219	1.906575
H	5.650727	1.365459	0.624186
H	4.775660	2.857854	0.952303
H	3.849203	3.153445	-1.342571
H	4.935372	1.833730	-1.751979
H	3.258674	1.776404	-2.262225
H	-1.094485	2.991657	-0.800773
H	-0.742779	-0.270978	-0.190824
H	-3.915360	2.633145	-0.124476
H	-5.536785	0.849095	-0.599318
H	-4.784939	-1.491952	-0.865801
H	-0.654758	-3.737521	-2.041985
H	-1.619306	-2.087129	1.798483
H	1.306002	-4.874490	-1.055996
H	0.349387	-3.199704	2.766758
H	1.819474	-4.603062	1.352909

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	1.413270
O1	C12	1.357876
O2	C12	1.205634
O3	C18	1.366103
O3	C21	1.374041
N4	C15	1.149862
C5	C7	1.534692
C5	C8	1.511135
C5	C9	1.512470
C5	C6	1.493946
C6	C7	1.524969
C6	C10	1.514049
C6	C11	1.511673
C7	H27	1.084327
C7	C12	1.464169
C8	H28	1.091928
C8	H29	1.092867
C8	H30	1.085637
C9	H31	1.092211
C9	H33	1.092059
C9	H32	1.087938
C10	H36	1.091502
C10	H35	1.091580
C10	H34	1.088048
C11	H37	1.092184
C11	H38	1.092061
C11	H39	1.085188
C13	C15	1.464092
C13	C14	1.518382
C13	H40	1.095258
C14	C17	1.390134
C14	C16	1.387604
C16	H41	1.081725
C16	C18	1.390223
C17	H42	1.082963
C17	C19	1.385628
C18	C20	1.387386
C19	H43	1.081609
C19	C20	1.385260
C20	H44	1.082341
C21	C23	1.389761
C21	C22	1.387187
C22	C24	1.388241
C22	H45	1.082984
C23	C25	1.387315
C23	H46	1.083044
C24	H47	1.082261
C24	C26	1.388071
C25	H48	1.082307
C25	C26	1.389578
C26	H49	1.081685

Solvation input


CPCM Dielectric	-0.03134359Eh
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	-1132.68365486	Eh
Nuclear Repulsion	2320.03780600	Eh
Electronic Energy	-3452.72146086	Eh
One Electron Energy	-6148.62637855	Eh
Two Electron Energy	2695.90491769	Eh
Potential Energy	-2260.30971248	Eh
Kinetic Energy	1127.62605762	Eh
Virial Ratio	2.00448517
Dispersion correction	-0.027271359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.03437	-28.61525	1.41912
y	-5.77102	4.24485	-1.52617
z	-1.34287	1.22278	-0.12009
μ [Debye]			5.30593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68365486	Eh
Final Single Point Energy	-1132.71092622
CPCM Dielectric	-0.03134359	Eh
Nuclear Repulsion	2320.037806	Eh
Dispersion correction	-0.027271359	Eh

Report data

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