Fenpyroximate_E_CONF43_water

Title:	Fenpyroximate_E_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346250
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_CONF43_water
O	1.168924	-0.885061	0.209527
O	0.617796	1.773219	-0.362511
O	-4.657424	-0.912965	3.021464
O	-5.932399	-0.844567	1.192865
N	3.213109	-1.216025	1.183959
N	4.400305	-0.637937	1.408979
N	1.673480	2.453016	-0.897266
C	3.101374	0.734250	0.169165
C	2.404405	-0.433987	0.459481
C	4.358410	0.521287	0.791728
C	5.516145	1.452779	0.804860
C	2.897029	-2.516029	1.729889
C	2.793346	1.920883	-0.597193
C	-1.715191	1.556416	-0.139595
C	0.709662	-1.049595	-1.076819
C	-0.609302	2.277001	-0.850644
C	-2.891033	1.257735	-0.820748
C	-1.591804	1.172105	1.192984
C	-3.786863	0.177618	1.135374
C	-3.919161	0.579562	-0.192131
C	-2.614665	0.485115	1.824178
C	1.496111	-0.874426	-2.204809
C	-0.620082	-1.433083	-1.184379
C	0.925417	-1.070555	-3.456938
C	-1.170752	-1.628700	-2.440420
C	-0.403868	-1.444448	-3.584122
C	-4.899947	-0.568407	1.763312
H	5.258068	2.404465	1.270536
H	6.349132	1.022191	1.357479
H	5.862117	1.671812	-0.206524
H	2.480679	-3.164718	0.962795
H	3.817630	-2.958100	2.096118
H	2.190603	-2.437305	2.554558
H	3.641828	2.482226	-0.972397
H	-0.692972	2.118687	-1.930475
H	-0.679613	3.355401	-0.668117
H	-2.996670	1.540565	-1.860685
H	-0.693493	1.397282	1.751806
H	-4.820219	0.352340	-0.745627
H	-2.482242	0.192014	2.856298
H	2.538257	-0.593122	-2.131905
H	-1.217367	-1.575025	-0.292449
H	1.537022	-0.929403	-4.338281
H	-2.208004	-1.925969	-2.521542
H	-0.837921	-1.594575	-4.563380
H	-5.414342	-1.396835	3.386822

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	C15	1.375747
O1	C9	1.338790
O2	N7	1.364755
O2	C16	1.413450
O3	C27	1.326832
O3	H46	0.969815
O4	C27	1.211458
N5	N6	1.339498
N5	C12	1.444976
N5	C9	1.338078
N6	C10	1.313984
N7	C13	1.275660
C8	C9	1.390981
C8	C13	1.445781
C8	C10	1.418830
C10	C11	1.486001
C11	H29	1.088421
C11	H28	1.090488
C11	H30	1.091132
C12	H31	1.087464
C12	H33	1.088721
C12	H32	1.084922
C13	H34	1.084346
C14	C18	1.392367
C14	C17	1.391325
C14	C16	1.499274
C15	C22	1.386199
C15	C23	1.388111
C16	H36	1.095996
C16	H35	1.094577
C17	H37	1.082876
C17	C20	1.382796
C18	H38	1.081642
C18	C21	1.384415
C19	C27	1.479802
C19	C20	1.393317
C19	C21	1.393935
C20	H39	1.081616
C21	H40	1.081072
C22	H41	1.081904
C22	C24	1.389959
C23	H42	1.082791
C23	C25	1.385331
C24	H43	1.082012
C24	C26	1.386712
C25	H44	1.082054
C25	C26	1.389285
C26	H45	1.081613

Solvation input


CPCM Dielectric	-0.04214111Eh
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	-1238.78593831	Eh
Nuclear Repulsion	2464.37353491	Eh
Electronic Energy	-3703.15947322	Eh
One Electron Energy	-6585.59853857	Eh
Two Electron Energy	2882.43906535	Eh
Potential Energy	-2472.39458563	Eh
Kinetic Energy	1233.60864732	Eh
Virial Ratio	2.00419687
Dispersion correction	-0.026043713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.79916	-10.04060	0.75856
y	-0.42947	-0.05270	-0.48216
z	-3.89936	3.86435	-0.03501
μ [Debye]			2.28638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78593831	Eh
Final Single Point Energy	-1238.81198202
CPCM Dielectric	-0.04214111	Eh
Nuclear Repulsion	2464.37353491	Eh
Dispersion correction	-0.026043713	Eh

Report data

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