Fenpyroximate_E_CONF48_water

Title:	Fenpyroximate_E_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346247
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_CONF48_water
O	1.483145	-0.885671	-0.846969
O	0.594169	0.691867	1.265433
O	-6.454633	1.310966	-0.782294
O	-5.238113	1.361981	-2.650435
N	3.778844	-0.711605	-1.163251
N	4.794423	0.147579	-1.011863
N	0.981097	1.991696	1.071562
C	2.898907	1.051771	-0.181380
C	2.634515	-0.219363	-0.670871
C	4.283184	1.216455	-0.440306
C	5.118838	2.404315	-0.127626
C	3.985825	-2.020898	-1.737979
C	2.065616	2.079256	0.406264
C	-1.834543	0.827960	1.020934
C	1.066807	-1.826288	0.069208
C	-0.647751	0.612949	1.919831
C	-1.725980	0.935829	-0.361459
C	-3.100851	0.879653	1.600839
C	-4.124725	1.129463	-0.562305
C	-2.860102	1.088546	-1.142543
C	-4.235798	1.023878	0.824835
C	1.827441	-2.215182	1.160723
C	-0.186674	-2.373252	-0.162650
C	1.312061	-3.165564	2.032747
C	-0.686641	-3.318893	0.719406
C	0.057594	-3.719232	1.821729
C	-5.304165	1.277198	-1.443350
H	4.728663	3.302553	-0.608770
H	5.149298	2.600165	0.944900
H	6.140531	2.255400	-0.472956
H	3.154799	-2.283927	-2.388455
H	4.894842	-1.994008	-2.330532
H	4.087282	-2.779672	-0.962605
H	2.411721	3.101339	0.297487
H	-0.686063	1.307091	2.765776
H	-0.690512	-0.398371	2.333437
H	-0.762763	0.898495	-0.850870
H	-3.200681	0.800375	2.676777
H	-2.750623	1.171299	-2.215435
H	-5.200640	1.052961	1.311551
H	2.802553	-1.786460	1.353360
H	-0.767645	-2.054848	-1.018824
H	1.903085	-3.468751	2.886914
H	-1.666892	-3.741287	0.541938
H	-0.336463	-4.455825	2.508645
H	-7.193059	1.402354	-1.404920

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	1.341875
O1	C15	1.377490
O2	N7	1.369983
O2	C16	1.405998
O3	H46	0.970200
O3	C27	1.327295
O4	C27	1.211860
N5	C9	1.339488
N5	C12	1.444784
N5	N6	1.338849
N6	C10	1.315499
N7	C13	1.275331
C8	C9	1.387547
C8	C10	1.417881
C8	C13	1.447558
C10	C11	1.485630
C11	H29	1.090687
C11	H28	1.091131
C11	H30	1.088708
C12	H32	1.085428
C12	H33	1.089604
C12	H31	1.087616
C13	H34	1.084562
C14	C18	1.393735
C14	C16	1.504234
C14	C17	1.390839
C15	C22	1.386076
C15	C23	1.387135
C16	H36	1.093465
C16	H35	1.094954
C17	H37	1.081066
C17	C20	1.385513
C18	H38	1.083464
C18	C21	1.382421
C19	C21	1.395580
C19	C20	1.391985
C19	C27	1.479576
C20	H39	1.081633
C21	H40	1.081045
C22	H41	1.082476
C22	C24	1.388981
C23	H42	1.082563
C23	C25	1.386444
C24	H43	1.082050
C24	C26	1.387359
C25	H44	1.082037
C25	C26	1.388983
C26	H45	1.081528

Solvation input


CPCM Dielectric	-0.04287479Eh
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	-1238.78667590	Eh
Nuclear Repulsion	2424.82088758	Eh
Electronic Energy	-3663.60756348	Eh
One Electron Energy	-6506.59752902	Eh
Two Electron Energy	2842.98996554	Eh
Potential Energy	-2472.37096723	Eh
Kinetic Energy	1233.58429133	Eh
Virial Ratio	2.00421729
Dispersion correction	-0.025168080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.25185	-11.13367	0.11819
y	-4.83678	3.59634	-1.24044
z	5.04703	-3.70185	1.34518
μ [Debye]			4.66070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.7866759	Eh
Final Single Point Energy	-1238.81184398
CPCM Dielectric	-0.04287479	Eh
Nuclear Repulsion	2424.82088758	Eh
Dispersion correction	-0.025168080	Eh

Report data

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