imazapyr_CONF8_octanol

Title:	imazapyr_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430063
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_CONF8_octanol
O	-2.853894	2.367603	0.037842
O	1.100328	-1.985317	-1.364637
O	1.776752	-2.716973	0.640843
N	-0.609460	-0.342830	0.462863
N	-0.626867	1.824767	-0.078343
N	2.120144	1.883090	0.156098
C	-2.009695	0.064562	0.422457
C	-2.713988	-0.731533	-0.712565
C	-1.952365	1.561138	0.100246
C	-2.650217	-0.131899	1.792904
C	-2.618429	-2.236673	-0.478718
C	-4.171551	-0.338294	-0.927311
C	0.089749	0.671638	0.156516
C	1.555463	0.685272	0.076877
C	2.290155	-0.494202	-0.023955
C	3.674417	-0.398982	0.019826
C	3.440999	1.965087	0.166272
C	4.262538	0.849792	0.115246
C	1.673104	-1.845127	-0.181724
H	-2.164007	-0.501527	-1.632383
H	-2.628763	-1.181136	2.083707
H	-2.115966	0.434693	2.556502
H	-3.686510	0.203952	1.794952
H	-3.240048	-2.557568	0.359412
H	-2.973341	-2.769599	-1.362731
H	-1.598513	-2.566474	-0.283621
H	-4.299859	0.709259	-1.193577
H	-4.781983	-0.539055	-0.045343
H	-4.587060	-0.929531	-1.745153
H	-0.224180	2.729717	-0.278304
H	4.285892	-1.290126	-0.042163
H	3.863837	2.960937	0.222848
H	5.337695	0.959041	0.140715
H	0.713025	-2.870502	-1.452273

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	1.211212
O2	C19	1.321745
O2	H34	0.970173
O3	C19	1.203110
N4	C13	1.269601
N4	C7	1.458855
N5	C13	1.377826
N5	H30	1.010483
N5	C9	1.363209
N6	C17	1.323437
N6	C14	1.326615
C7	C10	1.525448
C7	C9	1.531942
C7	C8	1.555015
C8	H20	1.096105
C8	C11	1.526192
C8	C12	1.524875
C10	H22	1.090657
C10	H23	1.089359
C10	H21	1.089002
C11	H26	1.089523
C11	H25	1.091536
C11	H24	1.091717
C12	H27	1.088452
C12	H29	1.091364
C12	H28	1.091238
C13	C14	1.467939
C14	C15	1.393233
C15	C16	1.388224
C15	C19	1.493533
C16	H31	1.082535
C16	C18	1.383628
C17	H32	1.083379
C17	C18	1.386150
C18	H33	1.080993

Solvation input


CPCM Dielectric	-0.03627905Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-894.49902882	Eh
Nuclear Repulsion	1477.96119892	Eh
Electronic Energy	-2372.46022774	Eh
One Electron Energy	-4152.67706746	Eh
Two Electron Energy	1780.21683972	Eh
Potential Energy	-1785.24192696	Eh
Kinetic Energy	890.74289814	Eh
Virial Ratio	2.00421685
Dispersion correction	-0.017169254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.24376	19.34616	2.10240
y	-6.66800	6.43403	-0.23397
z	-0.94026	-0.12197	-1.06223
μ [Debye]			6.01669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-894.49902882	Eh
Final Single Point Energy	-894.51619807
CPCM Dielectric	-0.03627905	Eh
Nuclear Repulsion	1477.96119892	Eh
Dispersion correction	-0.017169254	Eh

Report data

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