dymron_CONF3_octanol

Title:	dymron_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379553
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
dymron_CONF3_octanol
O	-0.376394	-2.675010	1.052130
N	1.598444	-1.852088	0.364478
N	-0.368212	-0.763449	-0.192383
C	2.524740	-1.051103	-0.436475
C	2.397411	0.430024	-0.078025
C	2.329666	-1.337225	-1.927594
C	3.932145	-1.506664	-0.037983
C	2.284992	0.804134	1.262091
C	2.427133	1.432562	-1.042760
C	0.241697	-1.813525	0.436363
C	2.206911	2.138383	1.625325
C	2.347293	2.772983	-0.679820
C	2.236988	3.131363	0.653556
C	-1.717827	-0.402034	-0.136661
C	-2.026649	0.921434	-0.466529
C	-2.764636	-1.261939	0.189442
C	-4.389103	0.525909	-0.118251
C	-3.333536	1.370516	-0.459872
C	-4.071068	-0.788095	0.200751
C	-5.805075	1.020339	-0.114401
H	1.366767	-0.994916	-2.307934
H	3.109697	-0.871912	-2.529809
H	2.387779	-2.412818	-2.094732
H	4.106460	-1.375640	1.030684
H	4.681900	-0.926998	-0.574926
H	4.082263	-2.560182	-0.284323
H	1.986562	-2.684381	0.782646
H	2.250947	0.043459	2.032503
H	2.509526	1.184662	-2.092474
H	2.118135	2.405055	2.670840
H	2.369333	3.535477	-1.448162
H	2.171757	4.174191	0.936273
H	-1.229220	1.609888	-0.725526
H	-2.581218	-2.295680	0.432394
H	-3.533670	2.403990	-0.719255
H	-4.863960	-1.477773	0.466593
H	-6.155521	1.240126	-1.125256
H	-5.908840	1.939902	0.464059
H	-6.485116	0.283374	0.312458
H	0.225200	-0.036543	-0.563533

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	C10	1.226117
N2	H27	1.009065
N2	C10	1.359197
N2	C4	1.463259
N3	H40	1.009100
N3	C14	1.398280
N3	C10	1.367469
C4	C5	1.529195
C4	C7	1.532032
C4	C6	1.530802
C5	C9	1.391646
C5	C8	1.395889
C6	H22	1.089783
C6	H23	1.090052
C6	H21	1.090417
C7	H26	1.092300
C7	H24	1.090689
C7	H25	1.089244
C8	C11	1.385011
C8	H28	1.083199
C9	H29	1.081731
C9	C12	1.390981
C11	C13	1.389694
C11	H30	1.082634
C12	C13	1.385097
C12	H31	1.082697
C13	H32	1.082439
C14	C16	1.393409
C14	C15	1.398482
C15	C18	1.381909
C15	H33	1.084869
C16	C19	1.389756
C16	H34	1.077631
C17	C18	1.394377
C17	C20	1.499818
C17	C19	1.389070
C18	H35	1.084159
C19	H36	1.083977
C20	H38	1.091320
C20	H39	1.089854
C20	H37	1.092221

Solvation input


CPCM Dielectric	-0.02982273Eh
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	-844.71447465	Eh
Nuclear Repulsion	1517.73472658	Eh
Electronic Energy	-2362.44920123	Eh
One Electron Energy	-4158.76046730	Eh
Two Electron Energy	1796.31126607	Eh
Potential Energy	-1685.54509523	Eh
Kinetic Energy	840.83062058	Eh
Virial Ratio	2.00461907
Dispersion correction	-0.019207283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.47114	-0.80583	1.66530
y	2.89818	-1.41349	1.48469
z	-5.01065	3.87126	-1.13940
μ [Debye]			6.36757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.71447465	Eh
Final Single Point Energy	-844.73368193
CPCM Dielectric	-0.02982273	Eh
Nuclear Repulsion	1517.73472658	Eh
Dispersion correction	-0.019207283	Eh

Report data

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