imazapic_CONF6_octanol

Title:	imazapic_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430080
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
imazapic_CONF6_octanol
O	3.081452	-2.514604	0.233162
O	-0.821165	2.551841	-0.825045
O	-1.082175	2.523205	1.398576
N	1.036506	0.377459	0.314776
N	0.880866	-1.845524	0.110466
N	-1.839660	-1.683145	-0.089563
C	2.392942	-0.146741	0.380340
C	3.262694	0.408725	-0.770990
C	2.224737	-1.658919	0.233260
C	2.991640	0.144818	1.755725
C	2.704587	0.046876	-2.143592
C	3.457822	1.915889	-0.665401
C	0.256799	-0.615398	0.166842
C	-1.202352	-0.530282	0.057033
C	-1.870953	0.690175	0.111433
C	-3.252854	0.677974	0.010631
C	-3.931355	-0.524482	-0.148433
C	-3.157440	-1.680474	-0.190197
C	-1.184733	2.002714	0.319494
C	-5.418184	-0.575217	-0.281624
H	4.240465	-0.073068	-0.663901
H	4.025479	-0.198806	1.804772
H	2.972473	1.212638	1.966951
H	2.429126	-0.356461	2.544682
H	1.726289	0.499253	-2.315074
H	3.371462	0.414921	-2.924799
H	2.611146	-1.030058	-2.294045
H	4.074810	2.269283	-1.493223
H	3.961109	2.211013	0.255201
H	2.505652	2.446129	-0.714955
H	0.404882	-2.730831	0.007128
H	-3.807414	1.608428	0.054370
H	-3.633434	-2.648126	-0.307332
H	-5.792636	-1.592849	-0.180939
H	-5.905393	0.042434	0.473063
H	-5.732865	-0.200620	-1.257389
H	-0.405732	3.416108	-0.667793

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	1.210850
O2	H37	0.971736
O2	C19	1.320489
O3	C19	1.202434
N4	C7	1.455680
N4	C13	1.271060
N5	C9	1.362310
N5	C13	1.380524
N5	H31	1.010449
N6	C14	1.325423
N6	C18	1.321620
C7	C9	1.528597
C7	C10	1.528113
C7	C8	1.546147
C8	C12	1.523406
C8	H21	1.095276
C8	C11	1.525272
C10	H22	1.090553
C10	H24	1.090943
C10	H23	1.088680
C11	H27	1.091400
C11	H26	1.091084
C11	H25	1.091384
C12	H30	1.090980
C12	H29	1.089910
C12	H28	1.091261
C13	C14	1.465750
C14	C15	1.392660
C15	C19	1.495642
C15	C16	1.385626
C16	H32	1.084064
C16	C17	1.389808
C17	C20	1.493645
C17	C18	1.391764
C18	H33	1.084731
C20	H36	1.091542
C20	H34	1.089003
C20	H35	1.090146

Solvation input


CPCM Dielectric	-0.03709419Eh
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	-933.82474952	Eh
Nuclear Repulsion	1607.20753755	Eh
Electronic Energy	-2541.03228706	Eh
One Electron Energy	-4463.23979082	Eh
Two Electron Energy	1922.20750375	Eh
Potential Energy	-1863.68441934	Eh
Kinetic Energy	929.85966982	Eh
Virial Ratio	2.00426417
Dispersion correction	-0.018529128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.95980	-9.52733	-2.56753
y	4.74872	-4.03760	0.71112
z	-5.22129	4.14588	-1.07541
μ [Debye]			7.30271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-933.82474952	Eh
Final Single Point Energy	-933.84327865
CPCM Dielectric	-0.03709419	Eh
Nuclear Repulsion	1607.20753755	Eh
Dispersion correction	-0.018529128	Eh

Report data

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