Fenpropathrin_CONF693_water

Title:	Fenpropathrin_CONF693_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412713
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF693_water
O	0.414297	1.888729	0.476190
O	0.443141	3.230047	-1.302185
O	-2.608792	-2.314992	-0.749500
N	-1.492571	1.687408	3.154530
C	3.412534	1.508714	0.278441
C	2.986517	0.729556	-0.926834
C	2.452375	2.149852	-0.714470
C	2.998542	1.080522	1.669006
C	4.793026	2.132436	0.310547
C	3.927248	0.549507	-2.096960
C	2.064088	-0.458785	-0.790208
C	1.028617	2.476831	-0.557900
C	-0.981216	2.129702	0.629932
C	-1.808999	1.235280	-0.260013
C	-1.254411	1.873195	2.044968
C	-1.788850	-0.142125	-0.056497
C	-2.557469	1.791873	-1.285296
C	-2.530230	-0.960536	-0.895798
C	-3.297779	0.958704	-2.114253
C	-3.283285	-0.411867	-1.930360
C	-1.667963	-2.979923	0.006480
C	-0.332551	-2.983338	-0.370586
C	-2.100941	-3.688659	1.115439
C	0.580993	-3.700273	0.387688
C	-1.178671	-4.414874	1.857643
C	0.162763	-4.417203	1.501863
H	2.915977	2.880270	-1.369145
H	2.070398	0.521270	1.725722
H	3.781908	0.443746	2.085643
H	2.905200	1.947226	2.325748
H	4.827846	2.924134	1.061536
H	5.543871	1.388331	0.584062
H	5.091628	2.576091	-0.637319
H	4.603564	-0.288553	-1.916032
H	3.361751	0.323893	-3.002996
H	4.533097	1.429054	-2.304481
H	1.384206	-0.417242	0.055425
H	1.460591	-0.573254	-1.693104
H	2.659182	-1.368140	-0.680491
H	-1.224777	3.179638	0.441792
H	-1.210329	-0.562262	0.758185
H	-2.569500	2.863294	-1.434935
H	-3.886513	1.381512	-2.917181
H	-3.858777	-1.060498	-2.578485
H	-0.008964	-2.435621	-1.246890
H	-3.147586	-3.678654	1.391619
H	1.624350	-3.701321	0.100467
H	-1.513186	-4.973901	2.721606
H	0.879205	-4.978461	2.086586

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	1.424486
O1	C12	1.338878
O2	C12	1.209990
O3	C21	1.377969
O3	C18	1.364597
N4	C15	1.149941
C5	C6	1.497086
C5	C9	1.515196
C5	C8	1.512749
C5	C7	1.522772
C6	C7	1.532203
C6	C11	1.510528
C6	C10	1.512147
C7	H27	1.084913
C7	C12	1.469189
C8	H30	1.091420
C8	H28	1.085095
C8	H29	1.092123
C9	H31	1.091780
C9	H32	1.091912
C9	H33	1.088321
C10	H35	1.091600
C10	H34	1.092009
C10	H36	1.087989
C11	H37	1.085846
C11	H38	1.092032
C11	H39	1.092292
C13	H40	1.094113
C13	C15	1.463816
C13	C14	1.509045
C14	C16	1.392505
C14	C17	1.386077
C16	H41	1.083932
C16	C18	1.387035
C17	H42	1.081887
C17	C19	1.389028
C18	C20	1.392282
C19	C20	1.382929
C19	H43	1.081697
C20	H44	1.082580
C21	C22	1.387630
C21	C23	1.385484
C22	H45	1.082872
C22	C24	1.386917
C23	H46	1.082516
C23	C25	1.388826
C24	H47	1.082170
C24	C26	1.389349
C25	H48	1.082055
C25	C26	1.387815
C26	H49	1.081758

Solvation input


CPCM Dielectric	-0.03443818Eh
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	-1132.68142322	Eh
Nuclear Repulsion	2326.00483248	Eh
Electronic Energy	-3458.68625570	Eh
One Electron Energy	-6160.58338479	Eh
Two Electron Energy	2701.89712909	Eh
Potential Energy	-2260.33810219	Eh
Kinetic Energy	1127.65667898	Eh
Virial Ratio	2.00445592
Dispersion correction	-0.027742534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.25562	-26.82515	1.43047
y	-1.97776	1.17870	-0.79907
z	-3.43805	2.49588	-0.94217
μ [Debye]			4.80423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68142322	Eh
Final Single Point Energy	-1132.70916575
CPCM Dielectric	-0.03443818	Eh
Nuclear Repulsion	2326.00483248	Eh
Dispersion correction	-0.027742534	Eh

Report data

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