Fenpropathrin_CONF99_water

Title:	Fenpropathrin_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412676
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_CONF99_water
O	0.114123	2.716712	0.600310
O	0.616347	2.170845	-1.504539
O	-1.565280	-1.967258	1.148988
N	-2.466528	3.928599	2.248074
C	2.908621	0.638863	0.166630
C	3.559087	1.777017	-0.557101
C	2.289101	2.041833	0.229515
C	2.206768	-0.464808	-0.591084
C	3.498414	0.117743	1.457678
C	4.809265	2.407667	0.020001
C	3.588724	1.821142	-2.068997
C	0.973709	2.303304	-0.360208
C	-1.250077	2.800165	0.228189
C	-1.861850	1.443332	-0.045351
C	-1.915937	3.430815	1.369328
C	-1.433571	0.332071	0.670205
C	-2.843173	1.319375	-1.016427
C	-1.992559	-0.904611	0.396258
C	-3.407007	0.075144	-1.264672
C	-2.986506	-1.044198	-0.565143
C	-1.198551	-3.133732	0.524528
C	-1.436087	-4.313273	1.216216
C	-0.568649	-3.150670	-0.714198
C	-1.036490	-5.520832	0.662384
C	-0.182941	-4.367891	-1.258771
C	-0.414369	-5.555563	-0.578369
H	2.429826	2.539487	1.183136
H	2.931692	-1.228496	-0.879876
H	1.468079	-0.946796	0.052251
H	1.693602	-0.147052	-1.494388
H	3.930649	0.895369	2.083737
H	2.729782	-0.384942	2.047353
H	4.280811	-0.614692	1.247497
H	4.974906	3.387846	-0.431024
H	4.762955	2.554231	1.097404
H	5.685780	1.794254	-0.197645
H	2.806924	1.250602	-2.559764
H	3.524712	2.850402	-2.425259
H	4.544062	1.420071	-2.412931
H	-1.394251	3.457177	-0.635991
H	-0.666461	0.409559	1.431198
H	-3.164169	2.186344	-1.579635
H	-4.177843	-0.025918	-2.016578
H	-3.428097	-2.011896	-0.766611
H	-1.925742	-4.284420	2.181230
H	-0.370349	-2.232666	-1.252799
H	-1.222373	-6.439370	1.203268
H	0.307080	-4.381148	-2.223327
H	-0.110347	-6.499454	-1.010332

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	1.353658
O1	C13	1.416503
O2	C12	1.206129
O3	C18	1.370543
O3	C21	1.372990
N4	C15	1.150276
C5	C6	1.497427
C5	C9	1.512027
C5	C8	1.511561
C5	C7	1.534954
C6	C11	1.512830
C6	C10	1.514500
C6	C7	1.517154
C7	H27	1.084830
C7	C12	1.465059
C8	H29	1.091721
C8	H30	1.086401
C8	H28	1.091849
C9	H31	1.087878
C9	H33	1.092146
C9	H32	1.091423
C10	H36	1.091753
C10	H35	1.088312
C10	H34	1.091610
C11	H38	1.091053
C11	H37	1.085163
C11	H39	1.091705
C13	C14	1.513303
C13	C15	1.463997
C13	H40	1.095106
C14	C16	1.389368
C14	C17	1.386127
C16	C18	1.384520
C16	H41	1.083316
C17	H42	1.082533
C17	C19	1.388397
C18	C20	1.389859
C19	H43	1.081556
C19	C20	1.385312
C20	H44	1.082604
C21	C22	1.387866
C21	C23	1.389786
C22	C24	1.387302
C22	H45	1.082519
C23	H46	1.082657
C23	C25	1.388149
C24	H47	1.082044
C24	C26	1.388420
C25	C26	1.388190
C25	H48	1.081973
C26	H49	1.081643

Solvation input


CPCM Dielectric	-0.03412097Eh
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	-1132.68315735	Eh
Nuclear Repulsion	2293.33111302	Eh
Electronic Energy	-3426.01427037	Eh
One Electron Energy	-6095.49134456	Eh
Two Electron Energy	2669.47707419	Eh
Potential Energy	-2260.34058397	Eh
Kinetic Energy	1127.65742662	Eh
Virial Ratio	2.00445679
Dispersion correction	-0.026566397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.90139	-26.58556	1.31584
y	-5.97508	4.61986	-1.35521
z	-7.07450	5.86149	-1.21301
μ [Debye]			5.70599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68315735	Eh
Final Single Point Energy	-1132.70972374
CPCM Dielectric	-0.03412097	Eh
Nuclear Repulsion	2293.33111302	Eh
Dispersion correction	-0.026566397	Eh

Report data

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