Fenpyroximate_E_CONF118_water

Title:	Fenpyroximate_E_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346268
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Fenpyroximate_E_CONF118_water
O	2.443698	-2.035981	-0.568626
O	0.952726	2.051672	1.569930
O	-4.430311	0.215927	-2.421610
O	-5.701430	-0.013073	-0.603209
N	3.549486	-0.257653	-1.548553
N	3.922494	1.007411	-1.302694
N	1.115996	0.858615	2.229139
C	2.661813	0.247207	0.403946
C	2.826943	-0.752229	-0.541724
C	3.384292	1.336529	-0.145823
C	3.642371	2.678086	0.441954
C	4.000502	-0.948514	-2.733037
C	1.932209	0.072055	1.647298
C	-1.421552	2.003427	1.113176
C	1.172882	-2.375655	-0.141293
C	-0.298440	2.624056	1.898246
C	-1.321208	1.882927	-0.271621
C	-2.578855	1.563548	1.743992
C	-3.526261	0.921221	-0.375216
C	-2.360044	1.349275	-1.011785
C	-3.625457	1.031045	1.008812
C	0.068624	-1.581722	-0.411589
C	1.050504	-3.576272	0.539005
C	-1.178973	-2.001506	0.027574
C	-0.205804	-3.986973	0.960673
C	-1.322709	-3.200357	0.712877
C	-4.662484	0.332936	-1.120885
H	4.526814	3.123090	-0.012635
H	2.809076	3.362662	0.281143
H	3.811275	2.615765	1.516894
H	3.250880	-1.664637	-3.058002
H	4.145664	-0.218704	-3.523586
H	4.938956	-1.471226	-2.553368
H	2.055064	-0.867560	2.176016
H	-0.208337	3.682010	1.644004
H	-0.488403	2.553542	2.972547
H	-0.426355	2.216037	-0.782699
H	-2.666720	1.638815	2.820779
H	-2.251413	1.275143	-2.084861
H	-4.517032	0.694867	1.520863
H	0.168973	-0.650246	-0.955133
H	1.926761	-4.180241	0.737408
H	-2.044334	-1.384403	-0.175614
H	-0.306260	-4.924002	1.492406
H	-2.299669	-3.519898	1.049637
H	-5.199862	-0.172137	-2.865871

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	C9	1.340007
O1	C15	1.383100
O2	N7	1.372807
O2	C16	1.414507
O3	C27	1.326454
O3	H46	0.969624
O4	C27	1.211247
N5	C12	1.443505
N5	C9	1.334308
N5	N6	1.341629
N6	C10	1.317699
N7	C13	1.274135
C8	C10	1.418042
C8	C13	1.452214
C8	C9	1.385797
C10	C11	1.487233
C11	H30	1.089912
C11	H28	1.089458
C11	H29	1.090360
C12	H32	1.085662
C12	H33	1.089130
C12	H31	1.086447
C13	H34	1.085132
C14	C18	1.389522
C14	C16	1.504292
C14	C17	1.393647
C15	C22	1.386642
C15	C23	1.385375
C16	H36	1.093243
C16	H35	1.091799
C17	H37	1.083017
C17	C20	1.382681
C18	H38	1.082985
C18	C21	1.385433
C19	C20	1.395891
C19	C21	1.391918
C19	C27	1.480913
C20	H39	1.081105
C21	H40	1.081720
C22	H41	1.083124
C22	C24	1.387653
C23	H42	1.082575
C23	C25	1.387368
C24	C26	1.388360
C24	H43	1.082105
C25	C26	1.388396
C25	H44	1.082060
C26	H45	1.081649

Solvation input


CPCM Dielectric	-0.04348338Eh
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	-1238.78428672	Eh
Nuclear Repulsion	2459.16271941	Eh
Electronic Energy	-3697.94700613	Eh
One Electron Energy	-6575.01748603	Eh
Two Electron Energy	2877.07047990	Eh
Potential Energy	-2472.37916902	Eh
Kinetic Energy	1233.59488230	Eh
Virial Ratio	2.00420673
Dispersion correction	-0.025997126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.79187	-6.38224	0.40962
y	2.01246	-2.69918	-0.68672
z	-0.04614	-0.88869	-0.93483
μ [Debye]			3.12680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78428672	Eh
Final Single Point Energy	-1238.81028385
CPCM Dielectric	-0.04348338	Eh
Nuclear Repulsion	2459.16271941	Eh
Dispersion correction	-0.025997126	Eh

Report data

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