Fenpyroximate_E_CONF111_water

Title:	Fenpyroximate_E_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346272
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_CONF111_water
O	2.568307	-2.168589	-0.145652
O	0.914129	2.198269	1.090759
O	-5.880685	0.181975	-0.345178
O	-4.778346	-0.138612	-2.257023
N	3.856698	-0.576587	-1.222784
N	4.233454	0.706328	-1.122866
N	0.975033	1.143979	1.964596
C	2.729325	0.234595	0.487268
C	2.987243	-0.900463	-0.263000
C	3.553325	1.217675	-0.116429
C	3.766063	2.633068	0.286796
C	4.445087	-1.449177	-2.210674
C	1.839045	0.267763	1.634531
C	-1.468584	2.239089	0.686296
C	1.232575	-2.430922	0.094866
C	-0.280042	2.930914	1.293421
C	-1.429567	1.828633	-0.645349
C	-2.616938	2.002949	1.430873
C	-3.674448	0.973533	-0.470183
C	-2.519564	1.203832	-1.219015
C	-3.716149	1.378666	0.860983
C	0.959608	-3.567502	0.839799
C	0.213748	-1.634344	-0.406150
C	-0.360645	-3.907885	1.093795
C	-1.101571	-1.985101	-0.134322
C	-1.395398	-3.116031	0.614370
C	-4.811609	0.287400	-1.123919
H	2.978347	3.286293	-0.088574
H	3.789622	2.739031	1.370900
H	4.712712	2.998382	-0.108395
H	5.336255	-1.941073	-1.823229
H	3.727858	-2.204186	-2.519791
H	4.715839	-0.854920	-3.078058
H	1.871153	-0.570305	2.322927
H	-0.113539	3.891225	0.801560
H	-0.442021	3.124004	2.356893
H	-0.543487	2.003831	-1.242999
H	-2.656414	2.307473	2.469305
H	-2.471003	0.894431	-2.254405
H	-4.593442	1.206628	1.468816
H	1.771435	-4.175603	1.217941
H	0.428945	-0.753163	-0.998159
H	-0.576815	-4.793539	1.676406
H	-1.901501	-1.366153	-0.518399
H	-2.424113	-3.379075	0.820130
H	-6.592663	-0.277147	-0.817019

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	1.340679
O1	C15	1.382334
O2	N7	1.370703
O2	C16	1.415586
O3	C27	1.326829
O3	H46	0.969711
O4	C27	1.210998
N5	C12	1.443448
N5	C9	1.334928
N5	N6	1.340820
N6	C10	1.317940
N7	C13	1.274054
C8	C13	1.452553
C8	C10	1.417700
C8	C9	1.384839
C10	C11	1.487005
C11	H30	1.088933
C11	H28	1.090001
C11	H29	1.089525
C12	H33	1.085727
C12	H31	1.089154
C12	H32	1.086282
C13	H34	1.085024
C14	C17	1.394014
C14	C18	1.388839
C14	C16	1.503281
C15	C23	1.386925
C15	C22	1.386092
C16	H36	1.092929
C16	H35	1.091718
C17	H37	1.083059
C17	C20	1.381145
C18	C21	1.386639
C18	H38	1.082882
C19	C21	1.392076
C19	C20	1.395544
C19	C27	1.480299
C20	H39	1.081721
C21	H40	1.081065
C22	H41	1.082516
C22	C24	1.386882
C23	H42	1.083173
C23	C25	1.388159
C24	H43	1.081919
C24	C26	1.388378
C25	C26	1.387760
C25	H44	1.081896
C26	H45	1.081565

Solvation input


CPCM Dielectric	-0.04340044Eh
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	-1238.78502946	Eh
Nuclear Repulsion	2437.89787313	Eh
Electronic Energy	-3676.68290259	Eh
One Electron Energy	-6532.79769979	Eh
Two Electron Energy	2856.11479720	Eh
Potential Energy	-2472.38479987	Eh
Kinetic Energy	1233.59977041	Eh
Virial Ratio	2.00420336
Dispersion correction	-0.025221436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.55501	-7.04627	-0.49127
y	2.03062	-2.61505	-0.58443
z	0.86341	-0.15005	0.71336
μ [Debye]			2.65589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78502946	Eh
Final Single Point Energy	-1238.81025089
CPCM Dielectric	-0.04340044	Eh
Nuclear Repulsion	2437.89787313	Eh
Dispersion correction	-0.025221436	Eh

Report data

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