Fenpyroximate_E_CONF9_water

Title:	Fenpyroximate_E_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346233
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_CONF9_water
O	1.175967	-0.244582	-0.871204
O	0.870058	1.387120	1.460853
O	-4.770223	0.600219	-2.435825
O	-5.604073	-0.747106	-0.866455
N	3.427308	-0.887227	-0.983531
N	4.651645	-0.402531	-0.734878
N	1.512894	2.544636	1.125182
C	3.095358	1.092920	-0.084466
C	2.471371	-0.030221	-0.594901
C	4.472116	0.792736	-0.214668
C	5.612281	1.657328	0.183224
C	3.250955	-2.195575	-1.568421
C	2.556716	2.339195	0.422053
C	-1.517751	1.256678	1.271263
C	0.469302	-1.225029	-0.205782
C	-0.349513	1.618540	2.144153
C	-2.477461	0.358652	1.721997
C	-1.640000	1.788621	-0.011286
C	-3.648660	0.511017	-0.375740
C	-3.537054	-0.009612	0.910063
C	-2.692654	1.421079	-0.829033
C	0.862620	-1.743429	1.018380
C	-0.694044	-1.652907	-0.827561
C	0.062329	-2.702975	1.625981
C	-1.485401	-2.603753	-0.202578
C	-1.112161	-3.133730	1.026085
C	-4.769090	0.053301	-1.226686
H	6.562435	1.180892	-0.051242
H	5.580147	2.617475	-0.334273
H	5.595813	1.869348	1.252954
H	4.172638	-2.469184	-2.072539
H	3.025551	-2.943768	-0.809376
H	2.447993	-2.177889	-2.301819
H	3.112414	3.245360	0.206058
H	-0.406766	2.662380	2.462075
H	-0.348807	0.998902	3.043336
H	-2.389315	-0.071282	2.712108
H	-0.911574	2.498494	-0.382154
H	-4.265778	-0.718945	1.278581
H	-2.756798	1.848317	-1.820084
H	1.768073	-1.407975	1.507789
H	-0.981917	-1.235593	-1.783974
H	0.364296	-3.109240	2.582313
H	-2.400687	-2.927492	-0.680418
H	-1.732318	-3.874885	1.511949
H	-5.520280	0.265608	-2.951886

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	1.341777
O1	C15	1.379651
O2	N7	1.365927
O2	C16	1.416971
O3	H46	0.969984
O3	C27	1.327079
O4	C27	1.211451
N5	C9	1.341383
N5	C12	1.443943
N5	N6	1.340060
N6	C10	1.315869
N7	C13	1.275210
C8	C9	1.382516
C8	C10	1.415106
C8	C13	1.449103
C10	C11	1.485198
C11	H29	1.091200
C11	H28	1.088466
C11	H30	1.090663
C12	H32	1.089380
C12	H31	1.085586
C12	H33	1.087627
C13	H34	1.084707
C14	C18	1.393858
C14	C17	1.389480
C14	C16	1.502552
C15	C22	1.386366
C15	C23	1.386745
C16	H35	1.092682
C16	H36	1.092008
C17	H37	1.083020
C17	C20	1.384772
C18	H38	1.082621
C18	C21	1.382707
C19	C21	1.395577
C19	C27	1.479519
C19	C20	1.391690
C20	H39	1.081664
C21	H40	1.081124
C22	C24	1.389379
C22	H41	1.082541
C23	C25	1.385986
C23	H42	1.082473
C24	H43	1.082038
C24	C26	1.387390
C25	C26	1.389171
C25	H44	1.082075
C26	H45	1.081651

Solvation input


CPCM Dielectric	-0.04217540Eh
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	-1238.78485283	Eh
Nuclear Repulsion	2501.86787914	Eh
Electronic Energy	-3740.65273197	Eh
One Electron Energy	-6661.04335811	Eh
Two Electron Energy	2920.39062615	Eh
Potential Energy	-2472.39182907	Eh
Kinetic Energy	1233.60697624	Eh
Virial Ratio	2.00419735
Dispersion correction	-0.028169418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.20666	-9.81338	0.39328
y	-3.53594	3.26496	-0.27098
z	3.02371	-3.30290	-0.27919
μ [Debye]			1.40616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78485283	Eh
Final Single Point Energy	-1238.81302225
CPCM Dielectric	-0.0421754	Eh
Nuclear Repulsion	2501.86787914	Eh
Dispersion correction	-0.028169418	Eh

Report data

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