imazapyr_CONF1_water

Title:	imazapyr_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430061
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_CONF1_water
O	-2.908141	2.405136	0.151137
O	1.515668	-2.353242	1.358573
O	1.218907	-2.523051	-0.855530
N	-0.704957	-0.357482	0.415425
N	-0.676538	1.850161	0.047929
N	2.053687	1.833341	-0.104019
C	-2.089290	0.091350	0.438571
C	-2.902911	-0.586395	-0.690360
C	-2.004546	1.595136	0.194191
C	-2.703589	-0.143153	1.817003
C	-2.394067	-0.211770	-2.079127
C	-2.937333	-2.102452	-0.540426
C	0.016457	0.662876	0.178216
C	1.475790	0.645941	0.036006
C	2.192238	-0.548241	0.039789
C	3.571438	-0.477946	-0.102017
C	3.369294	1.888423	-0.239834
C	4.172836	0.759795	-0.241980
C	1.556369	-1.899627	0.119594
H	-3.924701	-0.206822	-0.587505
H	-3.749036	0.165169	1.822120
H	-2.655397	-1.194930	2.091705
H	-2.176738	0.425372	2.584163
H	-1.354686	-0.512132	-2.224185
H	-2.985662	-0.721337	-2.840616
H	-2.471011	0.857053	-2.284688
H	-3.333269	-2.422934	0.422789
H	-1.944431	-2.538153	-0.660140
H	-3.578622	-2.533185	-1.310355
H	-0.254064	2.752295	-0.121238
H	4.168444	-1.380620	-0.105511
H	3.803075	2.873823	-0.353642
H	5.243567	0.849389	-0.356169
H	1.135771	-3.246818	1.382180

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	1.214264
O2	C19	1.320035
O2	H34	0.971266
O3	C19	1.205572
N4	C13	1.271942
N4	C7	1.455460
N5	C13	1.380892
N5	H30	1.010419
N5	C9	1.360160
N6	C17	1.323745
N6	C14	1.327965
C7	C10	1.527229
C7	C9	1.525869
C7	C8	1.547838
C8	C11	1.525759
C8	C12	1.523842
C8	H20	1.094856
C10	H23	1.090563
C10	H21	1.089976
C10	H22	1.088126
C11	H26	1.091127
C11	H24	1.091592
C11	H25	1.090646
C12	H28	1.090881
C12	H27	1.089613
C12	H29	1.090676
C13	C14	1.466344
C14	C15	1.392617
C15	C19	1.495641
C15	C16	1.388252
C16	H31	1.082242
C16	C18	1.383211
C17	C18	1.385455
C17	H32	1.082650
C18	H33	1.080524

Solvation input


CPCM Dielectric	-0.04387105Eh
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	-894.49983130	Eh
Nuclear Repulsion	1487.16232742	Eh
Electronic Energy	-2381.66215872	Eh
One Electron Energy	-4171.46610463	Eh
Two Electron Energy	1789.80394590	Eh
Potential Energy	-1785.23239217	Eh
Kinetic Energy	890.73256087	Eh
Virial Ratio	2.00422941
Dispersion correction	-0.017326263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.65627	16.29602	2.63975
y	-6.22654	5.65098	-0.57556
z	-2.37676	3.05809	0.68133
μ [Debye]			7.08234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-894.4998313	Eh
Final Single Point Energy	-894.51715756
CPCM Dielectric	-0.04387105	Eh
Nuclear Repulsion	1487.16232742	Eh
Dispersion correction	-0.017326263	Eh

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