imazethapyr_CONF22_water

Title:	imazethapyr_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430013
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_CONF22_water
O	3.211479	2.499011	0.270382
O	-0.319698	-2.633474	0.712072
O	-0.783752	-2.770576	-1.475557
N	1.301942	-0.382718	-0.523267
N	1.056486	1.701892	0.251076
N	-1.674527	1.437048	0.163457
C	2.639977	0.189906	-0.419086
C	3.460541	-0.650408	0.593968
C	2.402863	1.612619	0.079611
C	3.286323	0.230720	-1.800358
C	4.934990	-0.268379	0.654842
C	2.852338	-0.630005	1.993112
C	0.481385	0.501681	-0.117653
C	-0.972438	0.333580	-0.047211
C	-1.577581	-0.908895	-0.229087
C	-3.710352	0.190292	-0.024279
C	-2.960055	-0.962221	-0.234054
C	-2.998112	1.365648	0.184330
C	-5.210892	0.120204	-0.024794
C	-0.827284	-2.184672	-0.422784
C	-5.933424	1.448556	0.112459
H	3.401233	-1.675337	0.214031
H	4.231563	0.770159	-1.780266
H	3.478070	-0.781759	-2.156365
H	2.634533	0.726853	-2.519807
H	5.086882	0.756473	0.993328
H	5.445874	-0.921198	1.364126
H	5.436182	-0.385658	-0.305367
H	1.802647	-0.924165	1.998142
H	2.933418	0.354406	2.459745
H	3.384086	-1.331575	2.636887
H	0.547193	2.517542	0.561124
H	-3.464186	-1.909792	-0.387011
H	-3.512467	2.299720	0.371843
H	-5.525353	-0.373293	-0.948070
H	-5.520393	-0.549800	0.781993
H	-7.010231	1.289121	0.069773
H	-5.671345	2.138818	-0.690312
H	-5.714085	1.938026	1.061963
H	0.153716	-3.469072	0.566553

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	1.214884
O2	H40	0.971350
O2	C20	1.321728
O3	C20	1.205616
N4	C7	1.459140
N4	C13	1.272791
N5	H32	1.010344
N5	C9	1.360184
N5	C13	1.381017
N6	C18	1.325674
N6	C14	1.324746
C7	C9	1.526117
C7	C10	1.525563
C7	C8	1.551042
C8	C11	1.524353
C8	C12	1.525756
C8	H22	1.094691
C10	H23	1.088520
C10	H25	1.090222
C10	H24	1.090239
C11	H26	1.089938
C11	H27	1.090990
C11	H28	1.089472
C12	H31	1.090597
C12	H29	1.090141
C12	H30	1.092422
C13	C14	1.465204
C14	C15	1.393923
C15	C17	1.383511
C15	C20	1.492672
C16	C18	1.390059
C16	C19	1.502176
C16	C17	1.391128
C17	H33	1.084175
C18	H34	1.082688
C19	H36	1.093436
C19	H35	1.093098
C19	C21	1.518358
C21	H39	1.090527
C21	H38	1.090682
C21	H37	1.089383

Solvation input


CPCM Dielectric	-0.04448437Eh
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	-973.13761548	Eh
Nuclear Repulsion	1723.17534258	Eh
Electronic Energy	-2696.31295806	Eh
One Electron Energy	-4746.89635485	Eh
Two Electron Energy	2050.58339679	Eh
Potential Energy	-1942.08471397	Eh
Kinetic Energy	968.94709849	Eh
Virial Ratio	2.00432482
Dispersion correction	-0.019882833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.28016	-4.92446	-2.64430
y	0.58144	-1.47448	-0.89303
z	4.11141	-3.10784	1.00358
μ [Debye]			7.53891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.13761548	Eh
Final Single Point Energy	-973.15749831
CPCM Dielectric	-0.04448437	Eh
Nuclear Repulsion	1723.17534258	Eh
Dispersion correction	-0.019882833	Eh

Report data

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