imazapyr_CONF14_water

Title:	imazapyr_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430060
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_CONF14_water
O	-2.806190	1.682240	-1.408864
O	2.475869	-2.540801	-1.298943
O	0.692615	-1.299956	-1.817632
N	-0.809090	0.018420	1.007837
N	-0.611346	1.271848	-0.840794
N	1.932026	1.473166	1.098288
C	-2.156332	0.409697	0.605980
C	-3.080193	-0.802027	0.378752
C	-1.960874	1.195091	-0.685396
C	-2.722128	1.381133	1.644402
C	-2.540693	-1.753877	-0.683336
C	-3.366646	-1.563529	1.667180
C	-0.011113	0.539420	0.165777
C	1.467395	0.516188	0.307164
C	2.285058	-0.446255	-0.282393
C	3.648607	-0.398853	-0.007017
C	3.237284	1.516255	1.335593
C	4.134396	0.600852	0.813022
C	1.722446	-1.458812	-1.206058
H	-4.025876	-0.387038	0.014270
H	-2.734634	0.927264	2.633294
H	-2.119162	2.288231	1.704343
H	-3.741669	1.666765	1.384321
H	-1.608498	-2.221557	-0.365875
H	-3.260109	-2.553866	-0.861977
H	-2.367219	-1.263500	-1.642690
H	-2.452695	-1.953833	2.116345
H	-4.016258	-2.414093	1.456946
H	-3.873694	-0.951595	2.412370
H	-0.129432	1.701608	-1.618879
H	4.327894	-1.121729	-0.436908
H	3.581903	2.315955	1.979092
H	5.187763	0.672935	1.042125
H	2.100704	-3.159589	-1.946137

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	1.214611
O2	H34	0.970828
O2	C19	1.321731
O3	C19	1.208226
N4	C13	1.271721
N4	C7	1.459331
N5	C13	1.381997
N5	H30	1.011114
N5	C9	1.360612
N6	C17	1.327354
N6	C14	1.325732
C7	C8	1.540593
C7	C9	1.524041
C7	C10	1.530403
C8	H20	1.095162
C8	C11	1.524831
C8	C12	1.523807
C10	H23	1.090271
C10	H22	1.090866
C10	H21	1.088146
C11	H26	1.091294
C11	H25	1.090621
C11	H24	1.090181
C12	H28	1.090712
C12	H27	1.090593
C12	H29	1.089435
C13	C14	1.485435
C14	C15	1.393717
C15	C16	1.391885
C15	C19	1.481540
C16	H31	1.081104
C16	C18	1.381255
C17	H32	1.082762
C17	C18	1.384143
C18	H33	1.080401

Solvation input


CPCM Dielectric	-0.04906869Eh
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	-894.49941537	Eh
Nuclear Repulsion	1479.20324875	Eh
Electronic Energy	-2373.70266412	Eh
One Electron Energy	-4155.89342186	Eh
Two Electron Energy	1782.19075774	Eh
Potential Energy	-1785.21782199	Eh
Kinetic Energy	890.71840662	Eh
Virial Ratio	2.00424490
Dispersion correction	-0.017251414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.49049	17.97134	3.48085
y	-5.77358	4.80378	-0.96980
z	7.21897	-7.24601	-0.02704
μ [Debye]			9.18485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-894.49941537	Eh
Final Single Point Energy	-894.51666679
CPCM Dielectric	-0.04906869	Eh
Nuclear Repulsion	1479.20324875	Eh
Dispersion correction	-0.017251414	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License