Fenpyroximate_E_CONF96_water

Title:	Fenpyroximate_E_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346231
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_CONF96_water
O	2.482133	-2.145511	0.053041
O	0.949817	2.236391	0.789484
O	-5.297384	-0.891244	0.206587
O	-5.204188	-0.111949	-1.881321
N	3.980162	-0.736677	-1.052075
N	4.435168	0.524239	-1.013170
N	1.009921	1.330054	1.810984
C	2.822403	0.256928	0.534801
C	3.039563	-0.936891	-0.124540
C	3.737229	1.142816	-0.080000
C	3.988460	2.571192	0.245794
C	4.562921	-1.705995	-1.948680
C	1.892380	0.428298	1.639775
C	-1.453196	2.249888	0.502742
C	1.098390	-2.215649	0.049688
C	-0.229238	3.025369	0.904372
C	-2.170401	1.512213	1.440380
C	-1.861794	2.221196	-0.828207
C	-3.659794	0.718541	-0.275913
C	-3.259629	0.746737	1.058497
C	-2.958619	1.471242	-1.215204
C	0.512503	-3.108518	0.931317
C	0.334288	-1.451539	-0.819651
C	-0.870341	-3.232397	0.944202
C	-1.045993	-1.585475	-0.791532
C	-1.654464	-2.468278	0.090959
C	-4.788903	-0.118178	-0.743617
H	3.889166	2.754972	1.315600
H	4.993542	2.863575	-0.055810
H	3.284626	3.230456	-0.264815
H	3.855306	-2.507321	-2.139498
H	4.796544	-1.218769	-2.890879
H	5.474453	-2.129758	-1.529280
H	1.915067	-0.301058	2.443148
H	-0.071764	3.867727	0.230928
H	-0.327019	3.413946	1.920798
H	-1.877835	1.532384	2.482056
H	-1.320573	2.795032	-1.570518
H	-3.787624	0.178137	1.811251
H	-3.256768	1.463132	-2.255086
H	1.127485	-3.695219	1.601580
H	0.798328	-0.762874	-1.514643
H	-1.333098	-3.925121	1.634696
H	-1.646564	-0.996392	-1.471211
H	-2.732561	-2.558003	0.112369
H	-6.027495	-1.422352	-0.147923

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	1.342768
O1	C15	1.385523
O2	N7	1.366939
O2	C16	1.423326
O3	C27	1.326300
O3	H46	0.969956
O4	C27	1.211144
N5	C9	1.336089
N5	C12	1.443290
N5	N6	1.341064
N6	C10	1.319304
N7	C13	1.273268
C8	C13	1.454400
C8	C10	1.414102
C8	C9	1.380975
C10	C11	1.486444
C11	H29	1.089331
C11	H30	1.091207
C11	H28	1.090009
C12	H32	1.086144
C12	H33	1.089202
C12	H31	1.085935
C13	H34	1.085303
C14	C16	1.503579
C14	C17	1.392017
C14	C18	1.392552
C15	C23	1.386891
C15	C22	1.384828
C16	H36	1.092554
C16	H35	1.089905
C17	H37	1.082169
C17	C20	1.384993
C18	H38	1.083159
C18	C21	1.383916
C19	C21	1.393009
C19	C20	1.393405
C19	C27	1.481126
C20	H39	1.081075
C21	H40	1.081810
C22	H41	1.082439
C22	C24	1.388441
C23	H42	1.082870
C23	C25	1.387049
C24	C26	1.388074
C24	H43	1.082032
C25	C26	1.388657
C25	H44	1.081512
C26	H45	1.082036

Solvation input


CPCM Dielectric	-0.04395947Eh
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	-1238.78435205	Eh
Nuclear Repulsion	2468.27210924	Eh
Electronic Energy	-3707.05646129	Eh
One Electron Energy	-6593.74371551	Eh
Two Electron Energy	2886.68725422	Eh
Potential Energy	-2472.38208214	Eh
Kinetic Energy	1233.59773009	Eh
Virial Ratio	2.00420447
Dispersion correction	-0.026598548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.06762	-7.27640	-0.20878
y	2.51768	-3.40936	-0.89168
z	-0.33381	1.02276	0.68894
μ [Debye]			2.91291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78435205	Eh
Final Single Point Energy	-1238.8109506
CPCM Dielectric	-0.04395947	Eh
Nuclear Repulsion	2468.27210924	Eh
Dispersion correction	-0.026598548	Eh

Report data

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