imazapyr_CONF5_octanol

Title:	imazapyr_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430065
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_CONF5_octanol
O	-2.899317	2.417061	0.083789
O	1.028155	-2.190382	-1.167453
O	1.636925	-2.662879	0.933741
N	-0.700144	-0.335041	0.473541
N	-0.668807	1.850665	-0.005802
N	2.068216	1.838614	0.024489
C	-2.082490	0.122316	0.501843
C	-2.930877	-0.618544	-0.557179
C	-1.999011	1.611704	0.166995
C	-2.650127	-0.027617	1.912684
C	-2.398779	-0.413040	-1.972596
C	-3.050557	-2.106491	-0.251570
C	0.020480	0.669292	0.179923
C	1.483318	0.647909	0.054390
C	2.197037	-0.548166	0.010016
C	3.582908	-0.471759	-0.021514
C	3.388623	1.900350	-0.032055
C	4.191547	0.770583	-0.045125
C	1.565199	-1.902722	0.004377
H	-3.930429	-0.174152	-0.502683
H	-3.700161	0.265520	1.935616
H	-2.571897	-1.058412	2.253647
H	-2.107996	0.597062	2.624065
H	-1.407095	-0.848793	-2.101920
H	-3.060628	-0.898323	-2.691540
H	-2.344548	0.639082	-2.258226
H	-2.072359	-2.588055	-0.215119
H	-3.631085	-2.600837	-1.031973
H	-3.557512	-2.301278	0.693373
H	-0.243425	2.742164	-0.218761
H	4.180236	-1.374247	-0.043352
H	3.827870	2.890116	-0.064210
H	5.267974	0.862833	-0.078598
H	0.629262	-3.076082	-1.149083

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	1.210815
O2	C19	1.320738
O2	H34	0.971554
O3	C19	1.202789
N4	C13	1.270510
N4	C7	1.456316
N5	C13	1.380309
N5	H30	1.010481
N5	C9	1.362499
N6	C17	1.323058
N6	C14	1.326943
C7	C10	1.528124
C7	C9	1.528845
C7	C8	1.546015
C8	C11	1.526029
C8	C12	1.523715
C8	H20	1.095243
C10	H23	1.090960
C10	H21	1.090425
C10	H22	1.088538
C11	H26	1.091552
C11	H24	1.090891
C11	H25	1.091066
C12	H29	1.089891
C12	H27	1.090919
C12	H28	1.091064
C13	C14	1.468370
C14	C15	1.393542
C15	C19	1.494682
C15	C16	1.388334
C16	H31	1.082480
C16	C18	1.383623
C17	C18	1.386085
C17	H32	1.083332
C18	H33	1.080891

Solvation input


CPCM Dielectric	-0.03632314Eh
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	-894.50153888	Eh
Nuclear Repulsion	1488.44779339	Eh
Electronic Energy	-2382.94933227	Eh
One Electron Energy	-4173.67150839	Eh
Two Electron Energy	1790.72217612	Eh
Potential Energy	-1785.24316018	Eh
Kinetic Energy	890.74162130	Eh
Virial Ratio	2.00422111
Dispersion correction	-0.017567724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.19149	16.30922	2.11773
y	-6.33058	5.94673	-0.38385
z	-2.72766	1.69692	-1.03074
μ [Debye]			6.06556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-894.50153888	Eh
Final Single Point Energy	-894.5191066
CPCM Dielectric	-0.03632314	Eh
Nuclear Repulsion	1488.44779339	Eh
Dispersion correction	-0.017567724	Eh

Report data

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