Fenpyroximate_E_CONF36_water

Title:	Fenpyroximate_E_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346256
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_CONF36_water
O	1.145342	-0.323385	-0.822232
O	0.852706	1.291588	1.514319
O	-5.678078	-0.531637	-0.921462
O	-4.798031	0.718481	-2.544051
N	3.414813	-0.833236	-1.085442
N	4.624778	-0.287451	-0.901793
N	1.444937	2.476645	1.178317
C	3.034136	1.108990	-0.123514
C	2.440415	-0.037157	-0.620915
C	4.414522	0.886155	-0.345010
C	5.530546	1.802866	0.001065
C	3.270089	-2.140257	-1.683054
C	2.469638	2.320435	0.435587
C	-1.538883	1.185399	1.255030
C	0.527461	-1.318071	-0.093921
C	-0.385553	1.472878	2.175158
C	-1.582076	1.721520	-0.031169
C	-2.572263	0.354546	1.671125
C	-3.663325	0.583050	-0.461008
C	-2.631056	1.422569	-0.879180
C	-3.629873	0.054890	0.826845
C	1.048854	-1.827936	1.084978
C	-0.681332	-1.771075	-0.600699
C	0.331697	-2.802652	1.767204
C	-1.388040	-2.737357	0.097919
C	-0.886608	-3.257937	1.284245
C	-4.752303	0.279241	-1.416131
H	5.562308	2.004185	1.072490
H	6.487954	1.375315	-0.291415
H	5.421731	2.764538	-0.503280
H	4.173430	-2.358357	-2.244332
H	3.128418	-2.910256	-0.925435
H	2.425215	-2.152515	-2.367838
H	2.987372	3.249653	0.223125
H	-0.450580	2.487625	2.576747
H	-0.403888	0.782531	3.020689
H	-0.797924	2.379211	-0.382775
H	-2.546136	-0.080023	2.662679
H	-2.641948	1.844619	-1.874982
H	-4.410924	-0.602937	1.181738
H	1.989116	-1.473246	1.487248
H	-1.069903	-1.361950	-1.524536
H	0.733778	-3.200134	2.689799
H	-2.336443	-3.083589	-0.291173
H	-1.440227	-4.012047	1.826921
H	-6.365888	-0.693964	-1.585921

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	1.341517
O1	C15	1.378990
O2	N7	1.366746
O2	C16	1.415224
O3	C27	1.326378
O3	H46	0.970020
O4	C27	1.211291
N5	C9	1.341260
N5	N6	1.340009
N5	C12	1.444434
N6	C10	1.315890
N7	C13	1.275171
C8	C9	1.383317
C8	C10	1.415691
C8	C13	1.448741
C10	C11	1.485139
C11	H30	1.091338
C11	H29	1.088565
C11	H28	1.090637
C12	H31	1.085645
C12	H33	1.087608
C12	H32	1.089475
C13	H34	1.084728
C14	C17	1.394130
C14	C18	1.389722
C14	C16	1.503147
C15	C22	1.386224
C15	C23	1.386801
C16	H35	1.093258
C16	H36	1.091713
C17	H37	1.082164
C17	C20	1.381613
C18	H38	1.082918
C18	C21	1.386052
C19	C27	1.480011
C19	C20	1.394718
C19	C21	1.392350
C20	H39	1.081604
C21	H40	1.081076
C22	C24	1.389179
C22	H41	1.082460
C23	C25	1.386075
C23	H42	1.082518
C24	H43	1.082055
C24	C26	1.387372
C25	C26	1.389175
C25	H44	1.082006
C26	H45	1.081514

Solvation input


CPCM Dielectric	-0.04253816Eh
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	-1238.78501748	Eh
Nuclear Repulsion	2493.36070865	Eh
Electronic Energy	-3732.14572613	Eh
One Electron Energy	-6644.00636531	Eh
Two Electron Energy	2911.86063918	Eh
Potential Energy	-2472.39176132	Eh
Kinetic Energy	1233.60674385	Eh
Virial Ratio	2.00419767
Dispersion correction	-0.027707300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.72634	-9.99572	-0.26938
y	-4.70327	3.28303	-1.42024
z	4.34853	-3.24431	1.10422
μ [Debye]			4.62365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78501748	Eh
Final Single Point Energy	-1238.81272478
CPCM Dielectric	-0.04253816	Eh
Nuclear Repulsion	2493.36070865	Eh
Dispersion correction	-0.027707300	Eh

Report data

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