Fenpyroximate_E_CONF57_water

Title:	Fenpyroximate_E_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346242
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_CONF57_water
O	1.475434	-1.120060	-0.689090
O	0.558365	0.772692	1.123114
O	-6.478952	1.561631	-0.832606
O	-5.351916	1.054941	-2.689218
N	3.725688	-0.858980	-1.207738
N	4.678528	0.076973	-1.294094
N	0.873786	2.038096	0.704184
C	2.775688	0.995648	-0.497045
C	2.579954	-0.358914	-0.726561
C	4.123572	1.198233	-0.888460
C	4.880206	2.477020	-0.866651
C	4.005330	-2.237160	-1.537031
C	1.916475	2.062048	-0.029415
C	-1.871076	0.898615	0.940970
C	1.199372	-1.902740	0.410120
C	-0.661857	0.759756	1.824300
C	-3.086976	1.257936	1.517052
C	-1.825756	0.644921	-0.426718
C	-4.184192	1.119122	-0.620066
C	-4.234666	1.364547	0.752036
C	-2.969790	0.758219	-1.197973
C	-0.018639	-2.566143	0.380879
C	2.060750	-2.033180	1.488090
C	-0.378480	-3.368107	1.453180
C	1.685670	-2.843799	2.552185
C	0.469493	-3.511444	2.544227
C	-5.373668	1.237158	-1.491530
H	4.960705	2.877171	0.144709
H	5.887283	2.332989	-1.253653
H	4.391774	3.238335	-1.476864
H	4.837299	-2.261528	-2.234041
H	4.268966	-2.808464	-0.647567
H	3.141316	-2.694664	-2.012193
H	2.202928	3.067372	-0.318447
H	-0.672830	1.530751	2.601247
H	-0.689617	-0.208146	2.331854
H	-3.136580	1.463246	2.579662
H	-0.901085	0.359821	-0.909114
H	-5.159123	1.648723	1.235242
H	-2.909077	0.562079	-2.260094
H	-0.680357	-2.447783	-0.467845
H	3.007860	-1.510029	1.522544
H	-1.330730	-3.881517	1.433212
H	2.356390	-2.945963	3.395156
H	0.185038	-4.137761	3.378939
H	-7.225653	1.623735	-1.448376

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	1.341906
O1	C15	1.377338
O2	N7	1.369759
O2	C16	1.407399
O3	C27	1.327071
O3	H46	0.969841
O4	C27	1.211665
N5	C9	1.339516
N5	C12	1.444304
N5	N6	1.338421
N6	C10	1.315195
N7	C13	1.275124
C8	C9	1.387742
C8	C13	1.447112
C8	C10	1.418111
C10	C11	1.486024
C11	H29	1.088448
C11	H30	1.091112
C11	H28	1.090619
C12	H32	1.089513
C12	H31	1.085628
C12	H33	1.087018
C13	H34	1.084560
C14	C16	1.503916
C14	C17	1.392622
C14	C18	1.391756
C15	C23	1.386004
C15	C22	1.387267
C16	H35	1.094623
C16	H36	1.093259
C17	C20	1.383404
C17	H37	1.083399
C18	H38	1.081205
C18	C21	1.384372
C19	C20	1.394792
C19	C27	1.479268
C19	C21	1.392480
C20	H39	1.081141
C21	H40	1.081785
C22	C24	1.386528
C22	H41	1.082688
C23	H42	1.082539
C23	C25	1.389275
C24	C26	1.389240
C24	H43	1.082021
C25	H44	1.082083
C25	C26	1.387408
C26	H45	1.081634

Solvation input


CPCM Dielectric	-0.04306157Eh
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	-1238.78675265	Eh
Nuclear Repulsion	2414.57375380	Eh
Electronic Energy	-3653.36050644	Eh
One Electron Energy	-6486.11519159	Eh
Two Electron Energy	2832.75468514	Eh
Potential Energy	-2472.37916138	Eh
Kinetic Energy	1233.59240873	Eh
Virial Ratio	2.00421075
Dispersion correction	-0.024782689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.71686	-11.48095	0.23591
y	-3.94346	2.98389	-0.95957
z	5.28611	-3.77822	1.50789
μ [Debye]			4.58242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78675265	Eh
Final Single Point Energy	-1238.81153534
CPCM Dielectric	-0.04306157	Eh
Nuclear Repulsion	2414.5737538	Eh
Dispersion correction	-0.024782689	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License