imazethapyr_CONF3_octanol

Title:	imazethapyr_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430020
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazethapyr_CONF3_octanol
O	3.295363	2.443190	0.278063
O	-0.709599	-2.541243	-1.602664
O	-0.557324	-2.669343	0.627239
N	1.301971	-0.383314	-0.503933
N	1.107189	1.756491	0.113112
N	-1.628374	1.595569	-0.122552
C	2.656671	0.130921	-0.341970
C	3.369275	-0.700301	0.755015
C	2.459839	1.592288	0.064308
C	3.382256	0.071623	-1.684152
C	4.846241	-0.361785	0.921264
C	2.653634	-0.619027	2.099989
C	0.502074	0.563751	-0.225334
C	-0.959891	0.455465	-0.234125
C	-1.597264	-0.775682	-0.357825
C	-3.693934	0.399042	-0.279205
C	-2.983475	-0.789434	-0.383224
C	-2.949331	1.567503	-0.142885
C	-5.191860	0.423347	-0.253568
C	-0.868492	-2.081880	-0.375887
C	-5.735279	0.250585	1.162823
H	3.302808	-1.734915	0.401451
H	3.535939	-0.965170	-1.985206
H	2.801229	0.567067	-2.462795
H	4.353521	0.561443	-1.633701
H	5.003399	0.661681	1.263076
H	5.286400	-1.023201	1.669658
H	5.414632	-0.501562	0.001945
H	3.128425	-1.293666	2.814148
H	1.606134	-0.913792	2.033803
H	2.700430	0.383973	2.531608
H	0.618023	2.611095	0.340069
H	-3.515453	-1.729384	-0.479513
H	-3.452465	2.524587	-0.051312
H	-5.549367	1.367236	-0.670179
H	-5.579975	-0.371177	-0.894004
H	-5.406776	-0.692698	1.601459
H	-6.825817	0.255066	1.159420
H	-5.400567	1.056904	1.817076
H	-0.266191	-3.405065	-1.586898

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	1.211539
O2	C20	1.319562
O2	H40	0.971106
O3	C20	1.203412
N4	C7	1.458040
N4	C13	1.270584
N5	H32	1.010515
N5	C9	1.363454
N5	C13	1.379615
N6	C18	1.321412
N6	C14	1.326331
C7	C9	1.529509
C7	C10	1.526906
C7	C8	1.549874
C8	C11	1.524356
C8	C12	1.525681
C8	H22	1.095377
C10	H25	1.088956
C10	H24	1.090570
C10	H23	1.090501
C11	H26	1.090420
C11	H27	1.091469
C11	H28	1.089841
C12	H29	1.091140
C12	H30	1.090194
C12	H31	1.092929
C13	C14	1.465996
C14	C15	1.391858
C15	C20	1.495857
C15	C17	1.386512
C16	C19	1.498343
C16	C18	1.392235
C16	C17	1.388541
C17	H33	1.084333
C18	H34	1.085145
C19	H35	1.091926
C19	C21	1.526864
C19	H36	1.091815
C21	H38	1.090553
C21	H37	1.090916
C21	H39	1.090976

Solvation input


CPCM Dielectric	-0.03652142Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-973.14109041	Eh
Nuclear Repulsion	1725.93941264	Eh
Electronic Energy	-2699.08050305	Eh
One Electron Energy	-4752.63396710	Eh
Two Electron Energy	2053.55346405	Eh
Potential Energy	-1942.09861369	Eh
Kinetic Energy	968.95752327	Eh
Virial Ratio	2.00431760
Dispersion correction	-0.019994150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.93992	-4.70211	-2.76220
y	-2.26567	1.53131	-0.73436
z	5.72403	-6.59955	-0.87552
μ [Debye]			7.59805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.14109041	Eh
Final Single Point Energy	-973.16108456
CPCM Dielectric	-0.03652142	Eh
Nuclear Repulsion	1725.93941264	Eh
Dispersion correction	-0.019994150	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License