imazapyr_CONF7_gas

Title:	imazapyr_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430068
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_CONF7_gas
O	-2.847238	2.345876	0.326680
O	1.362747	-2.344299	-1.084530
O	1.717624	-2.516451	1.120462
N	-0.624723	-0.415995	0.162114
N	-0.618812	1.820461	0.107406
N	2.086275	1.876047	-0.038885
C	-2.019395	0.004589	0.238382
C	-2.774982	-0.513787	-1.015896
C	-1.957808	1.541739	0.232503
C	-2.623152	-0.476552	1.554809
C	-2.560399	-2.009525	-1.226888
C	-4.266752	-0.193279	-0.992826
C	0.082171	0.635025	0.087757
C	1.548185	0.663587	0.007493
C	2.308943	-0.504400	0.007237
C	3.688698	-0.369403	-0.031831
C	3.401361	1.990590	-0.092062
C	4.249341	0.894702	-0.089423
C	1.731182	-1.882737	0.106611
H	-2.333018	0.002617	-1.876399
H	-2.020345	-0.141536	2.398876
H	-3.630903	-0.086450	1.686589
H	-2.657189	-1.564334	1.588730
H	-3.067740	-2.328883	-2.138330
H	-1.505411	-2.254764	-1.323273
H	-2.973939	-2.597788	-0.405984
H	-4.786366	-0.767408	-0.223926
H	-4.712036	-0.466298	-1.950345
H	-4.470110	0.861301	-0.821036
H	-0.195372	2.733984	0.081931
H	4.321010	-1.247696	-0.019445
H	3.796369	2.998636	-0.134298
H	5.321093	1.029162	-0.127054
H	0.981903	-3.225270	-0.965332

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	1.202743
O2	H34	0.967140
O2	C19	1.329511
O3	C19	1.195689
N4	C13	1.268807
N4	C7	1.458704
N5	H30	1.007211
N5	C13	1.377324
N5	C9	1.373407
N6	C14	1.327310
N6	C17	1.321136
C7	C9	1.538395
C7	C10	1.526106
C7	C8	1.553331
C8	C11	1.525712
C8	H20	1.096572
C8	C12	1.525987
C10	H23	1.088843
C10	H21	1.089982
C10	H22	1.088626
C11	H26	1.091308
C11	H25	1.087397
C11	H24	1.090922
C12	H28	1.090715
C12	H29	1.087660
C12	H27	1.091252
C13	C14	1.468487
C14	C15	1.393896
C15	C19	1.497830
C15	C16	1.386894
C16	H31	1.082299
C16	C18	1.384052
C17	C18	1.385658
C17	H32	1.083500
C18	H33	1.080809

Total SCF energy

	Value	Units
Total Energy	-894.47233237	Eh
Nuclear Repulsion	1474.07149649	Eh
Electronic Energy	-2368.54382886	Eh
One Electron Energy	-4144.58992991	Eh
Two Electron Energy	1776.04610105	Eh
Potential Energy	-1785.27076460	Eh
Kinetic Energy	890.79843222	Eh
Virial Ratio	2.00412428
Dispersion correction	-0.016891037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.20244	18.78962	1.58717
y	-6.41959	6.16069	-0.25890
z	-3.43031	2.72313	-0.70718
μ [Debye]			4.46536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-894.47233237	Eh
Final Single Point Energy	-894.48922341
Nuclear Repulsion	1474.07149649	Eh
Dispersion correction	-0.016891037	Eh

Report data

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