imazethapyr_CONF50_water

Title:	imazethapyr_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430007
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_CONF50_water
O	3.482132	1.082732	-1.585872
O	-0.051556	-1.787191	-1.837627
O	-1.877189	-1.339696	-3.041810
N	1.397560	-0.422097	0.862873
N	1.268492	0.762058	-1.036745
N	-1.315761	0.798812	1.146795
C	2.763543	-0.166597	0.419911
C	3.554486	0.647459	1.467699
C	2.611530	0.644590	-0.861186
C	3.448756	-1.485032	0.066286
C	2.914984	2.003690	1.747628
C	3.754724	-0.117639	2.769775
C	0.627321	0.110320	0.002996
C	-0.850804	0.137515	0.095225
C	-1.693632	-0.430900	-0.860810
C	-3.561928	0.422311	0.392792
C	-3.064882	-0.265331	-0.701928
C	-2.626453	0.923232	1.290983
C	-5.031924	0.572195	0.638959
C	-1.226520	-1.215963	-2.031971
C	-5.592598	-0.618674	1.411164
H	4.539441	0.823319	1.022612
H	3.452887	-2.161833	0.918002
H	2.933593	-1.987279	-0.753603
H	4.480618	-1.309227	-0.237730
H	1.911779	1.900506	2.161448
H	3.511427	2.551462	2.477805
H	2.850910	2.631928	0.858154
H	2.806718	-0.325489	3.265552
H	4.358515	0.477804	3.455110
H	4.275328	-1.063398	2.624613
H	0.812633	1.228451	-1.809932
H	-3.748553	-0.689265	-1.427109
H	-2.958538	1.464678	2.170014
H	-5.213813	1.490911	1.199449
H	-5.553420	0.671718	-0.314527
H	-5.100705	-0.727802	2.378322
H	-5.452343	-1.548288	0.858502
H	-6.660303	-0.493179	1.590508
H	0.233811	-2.262572	-2.635063

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	1.214531
O2	C20	1.320837
O2	H40	0.971250
O3	C20	1.207665
N4	C7	1.458563
N4	C13	1.271269
N5	H32	1.011508
N5	C9	1.359548
N5	C13	1.384530
N6	C18	1.324456
N6	C14	1.326385
C7	C10	1.527363
C7	C9	1.523923
C7	C8	1.544713
C8	H22	1.095064
C8	C11	1.525348
C8	C12	1.523441
C10	H25	1.089987
C10	H24	1.090808
C10	H23	1.087886
C11	H27	1.090393
C11	H26	1.090098
C11	H28	1.090849
C12	H30	1.090321
C12	H31	1.089294
C12	H29	1.089822
C13	C14	1.481249
C14	C15	1.395513
C15	C17	1.390318
C15	C20	1.485307
C16	C17	1.385034
C16	C19	1.497983
C16	C18	1.390245
C17	H33	1.083058
C18	H34	1.084500
C19	H35	1.091454
C19	H36	1.091329
C19	C21	1.526049
C21	H38	1.090545
C21	H39	1.089912
C21	H37	1.090533

Solvation input


CPCM Dielectric	-0.05174171Eh
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	-973.13775324	Eh
Nuclear Repulsion	1721.33310087	Eh
Electronic Energy	-2694.47085412	Eh
One Electron Energy	-4742.75745619	Eh
Two Electron Energy	2048.28660207	Eh
Potential Energy	-1942.08465880	Eh
Kinetic Energy	968.94690556	Eh
Virial Ratio	2.00432516
Dispersion correction	-0.019969220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.57137	-3.79846	-2.22708
y	0.73852	-1.03198	-0.29346
z	16.71214	-16.60927	0.10287
μ [Debye]			5.71572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.13775324	Eh
Final Single Point Energy	-973.15772246
CPCM Dielectric	-0.05174171	Eh
Nuclear Repulsion	1721.33310087	Eh
Dispersion correction	-0.019969220	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License