imazapyr_CONF9_water

Title:	imazapyr_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430054
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
imazapyr_CONF9_water
O	-2.845862	2.381182	0.101399
O	1.141744	-2.057035	-1.317163
O	1.772362	-2.696972	0.735337
N	-0.619233	-0.353587	0.453469
N	-0.628422	1.820247	-0.070221
N	2.110298	1.879166	0.114246
C	-2.017904	0.062001	0.411487
C	-2.715607	-0.683973	-0.762649
C	-1.949153	1.562444	0.127560
C	-2.681919	-0.172085	1.762954
C	-2.601932	-2.197894	-0.612984
C	-4.179682	-0.299369	-0.947484
C	0.085151	0.660873	0.149627
C	1.549717	0.676335	0.066324
C	2.290232	-0.500883	-0.010498
C	3.674523	-0.399627	0.020841
C	3.431638	1.964806	0.111527
C	4.257693	0.853090	0.080652
C	1.684840	-1.860406	-0.128142
H	-2.174630	-0.396443	-1.671199
H	-2.150039	0.358231	2.553264
H	-3.711622	0.181800	1.760117
H	-2.686586	-1.231184	2.015502
H	-1.572425	-2.529846	-0.484172
H	-3.184914	-2.565307	0.233709
H	-2.993685	-2.683221	-1.508564
H	-4.325556	0.760345	-1.148010
H	-4.782179	-0.564681	-0.077575
H	-4.588140	-0.844930	-1.799387
H	-0.221897	2.727621	-0.249432
H	4.289151	-1.289165	-0.024451
H	3.851224	2.962397	0.140548
H	5.332027	0.967827	0.094235
H	0.750728	-2.944022	-1.370548

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	1.214538
O2	C19	1.321888
O2	H34	0.970819
O3	C19	1.205445
N4	C13	1.271851
N4	C7	1.459711
N5	C13	1.379010
N5	H30	1.010300
N5	C9	1.360114
N6	C17	1.324115
N6	C14	1.327912
C7	C10	1.523869
C7	C9	1.528617
C7	C8	1.556233
C8	H20	1.095807
C8	C11	1.525542
C8	C12	1.524992
C10	H21	1.090285
C10	H22	1.088821
C10	H23	1.088803
C11	H24	1.089344
C11	H26	1.091364
C11	H25	1.091673
C12	H27	1.088340
C12	H29	1.090969
C12	H28	1.090933
C13	C14	1.467015
C14	C15	1.392877
C15	C16	1.388343
C15	C19	1.492864
C16	H31	1.082172
C16	C18	1.383100
C17	H32	1.082628
C17	C18	1.385364
C18	H33	1.080529

Solvation input


CPCM Dielectric	-0.04426138Eh
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	-894.49802488	Eh
Nuclear Repulsion	1477.23165436	Eh
Electronic Energy	-2371.72967924	Eh
One Electron Energy	-4151.25291824	Eh
Two Electron Energy	1779.52323901	Eh
Potential Energy	-1785.22921193	Eh
Kinetic Energy	890.73118706	Eh
Virial Ratio	2.00422893
Dispersion correction	-0.017114915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.29926	19.53725	2.23799
y	-6.54635	6.24397	-0.30238
z	-1.49770	0.30477	-1.19293
μ [Debye]			6.49185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-894.49802488	Eh
Final Single Point Energy	-894.51513979
CPCM Dielectric	-0.04426138	Eh
Nuclear Repulsion	1477.23165436	Eh
Dispersion correction	-0.017114915	Eh

Report data

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