Fenpyroximate_E_CONF40_water

Title:	Fenpyroximate_E_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346252
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_CONF40_water
O	1.264810	-1.017814	0.218222
O	0.635995	1.680775	-0.325365
O	-6.117064	-0.534556	1.021223
O	-4.956038	-0.861090	2.896958
N	3.269474	-1.245212	1.298028
N	4.424409	-0.615184	1.558189
N	1.688064	2.329792	-0.905945
C	3.137141	0.666396	0.215100
C	2.468801	-0.515854	0.512203
C	4.371132	0.519727	0.898458
C	5.495402	1.490789	0.927653
C	2.970719	-2.528750	1.889704
C	2.814322	1.815337	-0.600619
C	-1.719351	1.465515	-0.175925
C	0.806615	-1.101235	-1.076906
C	-0.580575	2.131956	-0.885123
C	-2.910720	1.263884	-0.866244
C	-1.631046	1.049347	1.149553
C	-3.899493	0.229007	1.067444
C	-3.993723	0.658178	-0.255742
C	-2.708803	0.431889	1.760979
C	1.606195	-0.903284	-2.191558
C	-0.533780	-1.435896	-1.207063
C	1.032626	-1.008872	-3.453349
C	-1.087161	-1.541419	-2.472505
C	-0.310678	-1.319176	-3.602752
C	-5.021565	-0.439955	1.762834
H	6.309501	1.116272	1.545610
H	5.890288	1.670863	-0.073576
H	5.182058	2.455154	1.328767
H	2.569424	-3.211115	1.144462
H	3.895997	-2.942764	2.276669
H	2.257637	-2.430891	2.706807
H	3.653888	2.364122	-1.013367
H	-0.623992	1.897729	-1.953804
H	-0.664411	3.220621	-0.785203
H	-2.989840	1.570619	-1.901824
H	-0.722815	1.194040	1.718570
H	-4.899366	0.514873	-0.828308
H	-2.613577	0.107998	2.788661
H	2.659512	-0.673070	-2.102434
H	-1.138584	-1.604632	-0.325420
H	1.652900	-0.846875	-4.324945
H	-2.134855	-1.793291	-2.570586
H	-0.747678	-1.394532	-4.589109
H	-6.819267	-0.979919	1.520418

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	1.376321
O1	C9	1.337155
O2	N7	1.365703
O2	C16	1.413130
O3	C27	1.326293
O3	H46	0.969862
O4	C27	1.211563
N5	N6	1.341079
N5	C12	1.444578
N5	C9	1.338119
N6	C10	1.313814
N7	C13	1.275282
C8	C9	1.390203
C8	C13	1.445571
C8	C10	1.418176
C10	C11	1.485866
C11	H28	1.088527
C11	H30	1.090448
C11	H29	1.091248
C12	H32	1.085029
C12	H33	1.088908
C12	H31	1.087219
C13	H34	1.084618
C14	C18	1.392080
C14	C17	1.391602
C14	C16	1.497971
C15	C22	1.385988
C15	C23	1.387659
C16	H36	1.096451
C16	H35	1.094909
C17	H37	1.082946
C17	C20	1.382927
C18	H38	1.081480
C18	C21	1.384434
C19	C20	1.394234
C19	C21	1.392801
C19	C27	1.479906
C20	H39	1.080998
C21	H40	1.081713
C22	H41	1.081859
C22	C24	1.390053
C23	H42	1.082384
C23	C25	1.385175
C24	H43	1.081972
C24	C26	1.386750
C25	H44	1.081999
C25	C26	1.389164
C26	H45	1.081456

Solvation input


CPCM Dielectric	-0.04235016Eh
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	-1238.78597496	Eh
Nuclear Repulsion	2457.55961648	Eh
Electronic Energy	-3696.34559144	Eh
One Electron Energy	-6572.00344495	Eh
Two Electron Energy	2875.65785351	Eh
Potential Energy	-2472.39645878	Eh
Kinetic Energy	1233.61048382	Eh
Virial Ratio	2.00419540
Dispersion correction	-0.026035090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.01222	-10.24903	-0.23681
y	-0.09285	-0.23695	-0.32981
z	-5.20622	3.52117	-1.68505
μ [Debye]			4.40563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78597496	Eh
Final Single Point Energy	-1238.81201005
CPCM Dielectric	-0.04235016	Eh
Nuclear Repulsion	2457.55961648	Eh
Dispersion correction	-0.026035090	Eh

Report data

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