Fenpropathrin_CONF131_water

Title:	Fenpropathrin_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412859
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_CONF131_water
O	0.072466	2.189888	-1.102214
O	0.401478	1.603427	1.024568
O	-2.226390	-2.305093	-1.073936
N	-1.500680	4.295781	1.084244
C	3.464181	1.668172	0.203455
C	3.046565	0.261408	-0.066880
C	2.183811	1.408152	-0.595047
C	3.404802	2.238815	1.601318
C	4.595375	2.289592	-0.586191
C	3.753890	-0.551518	-1.129241
C	2.551295	-0.630231	1.046755
C	0.844962	1.714382	-0.092380
C	-1.270580	2.511095	-0.817970
C	-2.168355	1.310664	-0.576403
C	-1.369597	3.488241	0.274993
C	-1.745678	0.029936	-0.897524
C	-3.466528	1.518383	-0.118827
C	-2.620743	-1.035435	-0.729024
C	-4.330204	0.445548	0.026247
C	-3.911013	-0.843979	-0.268869
C	-1.207507	-2.896493	-0.371504
C	-0.496644	-3.891874	-1.030501
C	-0.912042	-2.568479	0.945888
C	0.514357	-4.564872	-0.361612
C	0.105545	-3.250873	1.600116
C	0.822797	-4.248042	0.955096
H	2.282488	1.585733	-1.659917
H	3.273365	3.321584	1.562157
H	2.616098	1.835125	2.228265
H	4.353047	2.046175	2.107426
H	4.515267	3.377772	-0.563078
H	5.558432	2.022238	-0.146808
H	4.611645	1.989460	-1.631799
H	3.119143	-1.379733	-1.449939
H	4.009955	0.022102	-2.017552
H	4.675594	-0.980188	-0.730672
H	2.051517	-0.115657	1.860790
H	1.857919	-1.372890	0.651409
H	3.396084	-1.173466	1.474621
H	-1.622498	3.029198	-1.714889
H	-0.755321	-0.164734	-1.290224
H	-3.815207	2.516097	0.117740
H	-5.338658	0.613349	0.379399
H	-4.578559	-1.687184	-0.148192
H	-0.737806	-4.137432	-2.057098
H	-1.464008	-1.797859	1.468560
H	1.066514	-5.339072	-0.878137
H	0.336242	-2.993205	2.625560
H	1.615545	-4.771897	1.471819

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	1.409873
O1	C12	1.357432
O2	C12	1.206881
O3	C18	1.373503
O3	C21	1.371600
N4	C15	1.150735
C5	C7	1.531197
C5	C8	1.511020
C5	C9	1.513044
C5	C6	1.492136
C6	C7	1.529159
C6	C10	1.513198
C6	C11	1.510131
C7	C12	1.462521
C7	H27	1.084076
C8	H30	1.091982
C8	H28	1.091420
C8	H29	1.085395
C9	H32	1.091794
C9	H33	1.087952
C9	H31	1.091369
C10	H35	1.087982
C10	H36	1.091858
C10	H34	1.091646
C11	H38	1.090234
C11	H37	1.084997
C11	H39	1.091715
C13	H40	1.093956
C13	C14	1.518351
C13	C15	1.469417
C14	C16	1.386376
C14	C17	1.392040
C16	H41	1.083013
C16	C18	1.388937
C17	C19	1.384903
C17	H42	1.083039
C18	C20	1.383183
C19	H43	1.081597
C19	C20	1.387694
C20	H44	1.082209
C21	C22	1.389384
C21	C23	1.389394
C22	C24	1.386529
C22	H45	1.082755
C23	C25	1.388942
C23	H46	1.082454
C24	H47	1.082156
C24	C26	1.388970
C25	H48	1.082197
C25	C26	1.387389
C26	H49	1.081608

Solvation input


CPCM Dielectric	-0.03608912Eh
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	-1132.68271197	Eh
Nuclear Repulsion	2332.25735423	Eh
Electronic Energy	-3464.94006621	Eh
One Electron Energy	-6173.92829136	Eh
Two Electron Energy	2708.98822515	Eh
Potential Energy	-2260.32890167	Eh
Kinetic Energy	1127.64618970	Eh
Virial Ratio	2.00446640
Dispersion correction	-0.027200465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.84532	-27.78193	1.06339
y	-4.10408	2.97841	-1.12567
z	2.37720	-4.06814	-1.69094
μ [Debye]			5.82800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68271197	Eh
Final Single Point Energy	-1132.70991244
CPCM Dielectric	-0.03608912	Eh
Nuclear Repulsion	2332.25735423	Eh
Dispersion correction	-0.027200465	Eh

Report data

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