imazapyr_CONF4_gas

Title:	imazapyr_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430070
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_CONF4_gas
O	-2.857076	2.352176	0.277908
O	1.489197	-2.256808	1.346206
O	1.514290	-2.546639	-0.874889
N	-0.616846	-0.397956	0.246711
N	-0.621100	1.834966	0.123643
N	2.095909	1.883077	-0.040767
C	-2.014166	0.014289	0.282304
C	-2.734775	-0.555030	-0.971075
C	-1.961680	1.551072	0.227677
C	-2.647816	-0.427164	1.598329
C	-2.480756	-2.050526	-1.138522
C	-4.233246	-0.267898	-0.979195
C	0.085803	0.653890	0.149495
C	1.550431	0.677294	0.053476
C	2.297963	-0.499084	0.034797
C	3.672083	-0.382495	-0.106220
C	3.408510	1.981450	-0.157997
C	4.242454	0.875459	-0.198777
C	1.691536	-1.866989	0.093839
H	-2.290152	-0.050619	-1.837105
H	-2.695876	-1.513452	1.659002
H	-2.059586	-0.074362	2.445602
H	-3.654511	-0.025160	1.698877
H	-2.889565	-2.624230	-0.304482
H	-2.976311	-2.406851	-2.042723
H	-1.421099	-2.281480	-1.222724
H	-4.655290	-0.565067	-1.939979
H	-4.463950	0.784274	-0.826824
H	-4.752913	-0.843436	-0.211204
H	-0.203746	2.749700	0.064221
H	4.292504	-1.268548	-0.142211
H	3.812670	2.984315	-0.227416
H	5.311067	0.997264	-0.305150
H	1.060341	-3.123431	1.332545

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	1.202508
O2	C19	1.327148
O2	H34	0.967026
O3	C19	1.196568
N4	C13	1.268679
N4	C7	1.457297
N5	C13	1.376706
N5	H30	1.007201
N5	C9	1.374254
N6	C17	1.321492
N6	C14	1.326778
C7	C10	1.525882
C7	C9	1.538649
C7	C8	1.553821
C8	C11	1.526130
C8	H20	1.096416
C8	C12	1.525754
C10	H22	1.090117
C10	H23	1.088647
C10	H21	1.089042
C11	H26	1.087797
C11	H25	1.090927
C11	H24	1.091734
C12	H28	1.087891
C12	H27	1.090659
C12	H29	1.091379
C13	C14	1.467959
C14	C15	1.393922
C15	C19	1.497466
C15	C16	1.386248
C16	H31	1.082270
C16	C18	1.384319
C17	C18	1.385764
C17	H32	1.083468
C18	H33	1.080780

Total SCF energy

	Value	Units
Total Energy	-894.47264903	Eh
Nuclear Repulsion	1476.10571590	Eh
Electronic Energy	-2370.57836494	Eh
One Electron Energy	-4148.75208045	Eh
Two Electron Energy	1778.17371551	Eh
Potential Energy	-1785.27842152	Eh
Kinetic Energy	890.80577249	Eh
Virial Ratio	2.00411636
Dispersion correction	-0.016937771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.87950	18.55677	1.67727
y	-6.63624	6.37570	-0.26054
z	-1.80605	2.21687	0.41082
μ [Debye]			4.43898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-894.47264903	Eh
Final Single Point Energy	-894.48958681
Nuclear Repulsion	1476.1057159	Eh
Dispersion correction	-0.016937771	Eh

Report data

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