Fenpyroximate_E_CONF44_water

Title:	Fenpyroximate_E_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346249
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_CONF44_water
O	1.318915	-0.101055	-1.029967
O	0.768242	1.949825	0.743588
O	-5.379997	-1.383833	0.172000
O	-5.271351	-0.350808	-1.801111
N	3.460113	-1.015596	-0.873374
N	4.695346	-0.712536	-0.452451
N	1.822169	2.811303	0.864712
C	3.293048	0.999179	0.000732
C	2.589720	-0.030767	-0.606455
C	4.619567	0.496503	0.055290
C	5.815554	1.179146	0.613392
C	3.184350	-2.300201	-1.472418
C	2.934948	2.310573	0.493783
C	-1.564222	1.719275	0.891780
C	0.462803	-1.012539	-0.443831
C	-0.376279	2.477791	1.400504
C	-2.036123	1.946470	-0.399532
C	-2.186262	0.758929	1.678858
C	-3.740157	0.273895	-0.092558
C	-3.115078	1.233856	-0.887441
C	-3.270407	0.042087	1.197290
C	-0.634695	-1.390114	-1.202317
C	0.664743	-1.519106	0.830984
C	-1.538131	-2.300736	-0.677456
C	-0.243578	-2.441886	1.335408
C	-1.342937	-2.837952	0.588400
C	-4.862883	-0.499067	-0.670537
H	6.027426	2.109126	0.083440
H	5.677452	1.431787	1.665257
H	6.693072	0.540245	0.532423
H	2.845512	-3.020298	-0.728504
H	2.427739	-2.203451	-2.246884
H	4.098483	-2.666597	-1.929554
H	3.756732	3.010094	0.602507
H	-0.477704	3.542523	1.174617
H	-0.281398	2.368649	2.484910
H	-1.560174	2.691139	-1.025495
H	-1.820979	0.566121	2.679807
H	-3.466802	1.422719	-1.892701
H	-3.728535	-0.701297	1.834158
H	-0.778312	-0.975642	-2.191902
H	1.509745	-1.209827	1.433256
H	-2.397810	-2.592502	-1.266712
H	-0.087051	-2.844789	2.327321
H	-2.047444	-3.552806	0.991449
H	-6.104940	-1.865015	-0.256050

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	1.341361
O1	C15	1.381045
O2	N7	1.366593
O2	C16	1.421343
O3	C27	1.326682
O3	H46	0.969693
O4	C27	1.211208
N5	C9	1.341163
N5	C12	1.443991
N5	N6	1.339710
N6	C10	1.313514
N7	C13	1.275381
C8	C9	1.387132
C8	C10	1.419617
C8	C13	1.446060
C10	C11	1.485888
C11	H29	1.090559
C11	H28	1.091147
C11	H30	1.088480
C12	H31	1.089385
C12	H33	1.085753
C12	H32	1.087023
C13	H34	1.084656
C14	C18	1.388773
C14	C16	1.498451
C14	C17	1.393483
C15	C23	1.386558
C15	C22	1.386494
C16	H35	1.093145
C16	H36	1.094007
C17	C20	1.382034
C17	H37	1.083000
C18	C21	1.386052
C18	H38	1.082823
C19	C21	1.392159
C19	C20	1.394306
C19	C27	1.480555
C20	H39	1.081631
C21	H40	1.080788
C22	C24	1.385968
C22	H41	1.082447
C23	C25	1.389609
C23	H42	1.082780
C24	H43	1.082311
C24	C26	1.388918
C25	H44	1.082000
C25	C26	1.386896
C26	H45	1.081571

Solvation input


CPCM Dielectric	-0.04429695Eh
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	-1238.78610852	Eh
Nuclear Repulsion	2496.20941956	Eh
Electronic Energy	-3734.99552808	Eh
One Electron Energy	-6649.79258035	Eh
Two Electron Energy	2914.79705227	Eh
Potential Energy	-2472.39556301	Eh
Kinetic Energy	1233.60945449	Eh
Virial Ratio	2.00419635
Dispersion correction	-0.027923251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.72743	-9.80507	-0.07763
y	-3.80922	2.53360	-1.27562
z	4.03342	-2.96556	1.06786
μ [Debye]			4.23310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78610852	Eh
Final Single Point Energy	-1238.81403177
CPCM Dielectric	-0.04429695	Eh
Nuclear Repulsion	2496.20941956	Eh
Dispersion correction	-0.027923251	Eh

Report data

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