imazethapyr_CONF26_gas

Title:	imazethapyr_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430032
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_CONF26_gas
O	3.225655	2.618308	0.016309
O	-0.139579	-2.411976	1.036865
O	-0.852023	-2.958400	-1.012380
N	1.349063	-0.358030	-0.425476
N	1.065503	1.805612	0.080102
N	-1.641098	1.487969	0.058479
C	2.669588	0.252585	-0.439437
C	3.587955	-0.401412	0.617238
C	2.426856	1.725698	-0.085671
C	3.255295	0.177481	-1.848971
C	3.008976	-0.289791	2.025527
C	3.886689	-1.859434	0.286789
C	0.519815	0.554931	-0.124820
C	-0.932969	0.372553	-0.021359
C	-1.530191	-0.888471	-0.068198
C	-3.670011	0.225480	-0.025178
C	-2.911790	-0.938929	-0.098427
C	-2.962631	1.417470	0.071307
C	-5.172660	0.149622	-0.051332
C	-0.780982	-2.181351	-0.104678
C	-5.906274	1.479117	0.021363
H	4.525340	0.164093	0.588225
H	3.294088	-0.854082	-2.192559
H	2.642594	0.735521	-2.557308
H	4.260521	0.597988	-1.866381
H	2.066181	-0.831102	2.111878
H	3.702522	-0.718694	2.749714
H	2.838241	0.744192	2.327740
H	2.965685	-2.436562	0.198711
H	4.489996	-2.307993	1.077008
H	4.442344	-1.973307	-0.643257
H	0.529804	2.633854	0.283367
H	-3.409133	-1.899821	-0.168128
H	-3.479821	2.366020	0.151717
H	-5.472175	-0.376669	-0.962220
H	-5.499847	-0.488387	0.774645
H	-5.688276	2.015921	0.945161
H	-6.982232	1.314045	-0.010409
H	-5.652361	2.130268	-0.815517
H	0.365454	-3.231110	0.944476

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	1.202178
O2	H40	0.966734
O2	C20	1.329551
O3	C20	1.196986
N4	C7	1.454934
N4	C13	1.269466
N5	H32	1.007112
N5	C9	1.373735
N5	C13	1.379845
N6	C18	1.323474
N6	C14	1.323621
C7	C9	1.534318
C7	C10	1.528228
C7	C8	1.545209
C8	C11	1.526746
C8	C12	1.524555
C8	H22	1.095138
C10	H25	1.089775
C10	H24	1.090208
C10	H23	1.087971
C11	H28	1.090690
C11	H27	1.090601
C11	H26	1.090567
C12	H30	1.090702
C12	H31	1.089360
C12	H29	1.090451
C13	C14	1.467838
C14	C15	1.396084
C15	C17	1.382851
C15	C20	1.494719
C16	C18	1.389437
C16	C19	1.504790
C16	C17	1.391443
C17	H33	1.084215
C18	H34	1.083374
C19	H36	1.093775
C19	H35	1.093805
C19	C21	1.520208
C21	H37	1.090451
C21	H39	1.090338
C21	H38	1.089010

Total SCF energy

	Value	Units
Total Energy	-973.11252872	Eh
Nuclear Repulsion	1729.78685856	Eh
Electronic Energy	-2702.89938728	Eh
One Electron Energy	-4759.63702675	Eh
Two Electron Energy	2056.73763947	Eh
Potential Energy	-1942.13393732	Eh
Kinetic Energy	969.02140860	Eh
Virial Ratio	2.00422191
Dispersion correction	-0.020134068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45493	-2.28820	-1.83327
y	-1.80864	1.42511	-0.38353
z	2.66493	-2.10164	0.56329
μ [Debye]			4.97132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.11252872	Eh
Final Single Point Energy	-973.13266279
Nuclear Repulsion	1729.78685856	Eh
Dispersion correction	-0.020134068	Eh

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