butralin_CONF12_octanol

Title:	butralin_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378579
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
butralin_CONF12_octanol
O	-0.600078	3.607702	0.259867
O	1.346303	-2.074291	-1.779110
O	1.322538	2.995251	-0.408119
O	0.477483	-3.177435	-0.168150
N	1.954193	0.431363	-0.354225
N	0.171806	2.743959	-0.090901
N	0.659622	-2.155584	-0.787228
C	-3.744157	-0.264703	0.227857
C	-2.248847	-0.044670	0.040062
C	-4.308353	-1.006074	-0.989434
C	-4.496430	1.055516	0.380790
C	-3.970728	-1.104892	1.490062
C	2.986241	-0.469037	0.173564
C	0.617702	0.291879	-0.303960
C	-1.660398	1.201159	0.016657
C	-1.395624	-1.129766	-0.150628
C	-0.286435	1.381417	-0.140159
C	-0.045093	-0.961106	-0.362649
C	4.308882	0.291132	0.071649
C	2.682231	-0.901525	1.602385
C	5.520835	-0.549479	0.436159
H	3.084386	-1.351820	-0.460137
H	-5.381928	-1.166088	-0.870702
H	-4.156609	-0.435502	-1.907621
H	-3.849734	-1.986837	-1.127883
H	-4.397145	1.692787	-0.500423
H	-5.560559	0.855967	0.516258
H	-4.162127	1.625026	1.250483
H	-5.037666	-1.280208	1.643315
H	-3.487921	-2.081954	1.427730
H	-3.586059	-0.599818	2.378206
H	-2.273107	2.082450	0.129028
H	-1.801562	-2.132921	-0.193649
H	2.249264	1.395547	-0.399448
H	4.265808	1.178008	0.712816
H	4.420959	0.650552	-0.955306
H	3.422373	-1.624752	1.944298
H	2.703622	-0.045777	2.280007
H	1.709020	-1.381866	1.707048
H	5.570938	-1.458679	-0.166353
H	6.439370	0.010731	0.258166
H	5.522022	-0.844356	1.485928

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	N6	1.210328
O2	N7	1.209119
O3	N6	1.219819
O4	N7	1.208558
N5	C13	1.467789
N5	C14	1.344690
N5	H34	1.009338
N6	C17	1.438378
N7	C18	1.450403
C8	C11	1.527181
C8	C9	1.523034
C8	C12	1.533106
C8	C10	1.532888
C9	C15	1.378009
C9	C16	1.393480
C10	H24	1.091625
C10	H25	1.091511
C10	H23	1.091909
C11	H28	1.092001
C11	H27	1.091120
C11	H26	1.092020
C12	H31	1.091728
C12	H29	1.092053
C12	H30	1.091622
C13	C19	1.528929
C13	H22	1.091107
C13	C20	1.523482
C14	C17	1.425268
C14	C18	1.418701
C15	C17	1.394582
C15	H32	1.079219
C16	C18	1.377437
C16	H33	1.083031
C19	H35	1.095217
C19	H36	1.093792
C19	C21	1.519317
C20	H37	1.089850
C20	H39	1.090331
C20	H38	1.091757
C21	H42	1.090398
C21	H40	1.091868
C21	H41	1.090515

Solvation input


CPCM Dielectric	-0.02253307Eh
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	-1011.22584430	Eh
Nuclear Repulsion	1805.68429099	Eh
Electronic Energy	-2816.91013529	Eh
One Electron Energy	-4962.21762825	Eh
Two Electron Energy	2145.30749295	Eh
Potential Energy	-2018.22137641	Eh
Kinetic Energy	1006.99553211	Eh
Virial Ratio	2.00420092
Dispersion correction	-0.021103577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.17932	3.36115	-0.81818
y	-6.60814	6.08918	-0.51895
z	9.32679	-8.51558	0.81121
μ [Debye]			3.21191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.2258443	Eh
Final Single Point Energy	-1011.24694788
CPCM Dielectric	-0.02253307	Eh
Nuclear Repulsion	1805.68429099	Eh
Dispersion correction	-0.021103577	Eh

Report data

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