imazethapyr_CONF27_water

Title:	imazethapyr_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430011
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_CONF27_water
O	3.426440	2.498286	-0.277886
O	-0.525219	-2.432279	0.975636
O	-0.793864	-2.569498	-1.244031
N	1.341172	-0.365561	-0.304498
N	1.215002	1.865487	-0.173032
N	-1.520441	1.743879	-0.025623
C	2.705605	0.137023	-0.353810
C	3.534399	-0.385700	0.842956
C	2.555043	1.652408	-0.261571
C	3.342331	-0.209300	-1.698180
C	2.968364	0.069886	2.184054
C	3.676003	-1.902417	0.823569
C	0.572349	0.642219	-0.194426
C	-0.887166	0.576657	-0.099379
C	-1.564425	-0.636036	-0.096832
C	-3.623382	0.595465	0.055638
C	-2.951927	-0.614339	-0.026809
C	-2.837135	1.748150	0.052947
C	-5.117376	0.717327	0.149390
C	-0.890321	-1.965661	-0.205310
C	-5.886550	-0.588565	0.072117
H	4.530911	0.053033	0.727551
H	4.373430	0.142736	-1.733654
H	3.341662	-1.285182	-1.861442
H	2.795306	0.251631	-2.521453
H	1.958150	-0.309414	2.346498
H	3.590016	-0.308365	2.996457
H	2.943828	1.155627	2.287001
H	2.707624	-2.395542	0.917944
H	4.291309	-2.224777	1.664621
H	4.155870	-2.269581	-0.083071
H	0.753902	2.761805	-0.103493
H	-3.498458	-1.548994	-0.029435
H	-3.310219	2.722067	0.117255
H	-5.358590	1.228800	1.085277
H	-5.454423	1.389876	-0.643646
H	-5.710796	-1.108380	-0.870524
H	-6.955970	-0.394519	0.144226
H	-5.622330	-1.266561	0.884472
H	-0.106941	-3.304500	0.880501

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	1.214540
O2	H40	0.971996
O2	C20	1.321236
O3	C20	1.205348
N4	C7	1.454888
N4	C13	1.272331
N5	H32	1.010364
N5	C9	1.359762
N5	C13	1.381971
N6	C18	1.319043
N6	C14	1.329994
C7	C10	1.527315
C7	C9	1.525637
C7	C8	1.546735
C8	C12	1.523436
C8	C11	1.525286
C8	H22	1.094916
C10	H25	1.090629
C10	H23	1.090116
C10	H24	1.088199
C11	H28	1.090887
C11	H27	1.090653
C11	H26	1.091233
C12	H31	1.089531
C12	H30	1.090819
C12	H29	1.090796
C13	C14	1.464075
C14	C15	1.388996
C15	C17	1.389437
C15	C20	1.494686
C16	C18	1.395304
C16	C19	1.501885
C16	C17	1.386101
C17	H33	1.082720
C18	H34	1.084647
C19	H35	1.093468
C19	H36	1.093082
C19	C21	1.517549
C21	H38	1.089272
C21	H39	1.090601
C21	H37	1.090720

Solvation input


CPCM Dielectric	-0.04506891Eh
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	-973.13810990	Eh
Nuclear Repulsion	1731.56519035	Eh
Electronic Energy	-2704.70330025	Eh
One Electron Energy	-4763.72167411	Eh
Two Electron Energy	2059.01837385	Eh
Potential Energy	-1942.09527108	Eh
Kinetic Energy	968.95716118	Eh
Virial Ratio	2.00431490
Dispersion correction	-0.019986861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.17834	-2.62258	-2.80092
y	-6.10822	5.53584	-0.57238
z	5.47599	-4.32136	1.15463
μ [Debye]			7.83680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.1381099	Eh
Final Single Point Energy	-973.15809676
CPCM Dielectric	-0.04506891	Eh
Nuclear Repulsion	1731.56519035	Eh
Dispersion correction	-0.019986861	Eh

Report data

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