dodine_CONF78_octanol

Title:	dodine_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401760
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H29N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
dodine_CONF78_octanol
N	-4.312040	4.066138	0.615664
N	-2.714782	5.357182	1.807666
N	-4.967504	5.576654	2.218701
C	0.911918	-1.380089	0.061525
C	1.926566	-2.082776	-0.832674
C	0.188179	-0.231598	-0.631973
C	2.649837	-3.230449	-0.137511
C	-0.825425	0.467767	0.265675
C	3.667091	-3.931755	-1.030482
C	-1.550068	1.620113	-0.420290
C	4.391801	-5.072585	-0.324038
C	-2.560492	2.311387	0.486335
C	5.476588	-5.745041	-1.161630
C	-3.283710	3.469577	-0.200481
C	4.951345	-6.472767	-2.390961
C	-3.984792	4.942959	1.488016
H	1.418990	-1.001364	0.955862
H	0.176065	-2.109249	0.418423
H	2.662624	-1.353541	-1.189065
H	1.419714	-2.461475	-1.727038
H	-0.319556	-0.609089	-1.526345
H	0.923413	0.498708	-0.987873
H	1.914324	-3.960692	0.218083
H	3.154912	-2.851289	0.757841
H	-1.561300	-0.262467	0.619962
H	-0.317255	0.842074	1.161162
H	3.158547	-4.305292	-1.924848
H	4.403981	-3.201210	-1.383679
H	-0.814712	2.351572	-0.773992
H	-2.060310	1.248130	-1.315568
H	3.662609	-5.825927	-0.005341
H	4.846108	-4.686719	0.594419
H	-2.051919	2.674279	1.385380
H	-3.305640	1.586069	0.828520
H	6.016816	-6.457768	-0.531953
H	6.213728	-4.995428	-1.467587
H	-2.534137	4.193947	-0.558967
H	-3.757312	3.084347	-1.108483
H	4.210073	-7.226731	-2.116526
H	4.480235	-5.793297	-3.102823
H	5.756795	-6.984784	-2.920117
H	-2.629065	6.286428	2.189515
H	-1.986926	5.148734	1.142613
H	-4.724691	5.818961	3.167987
H	-5.863532	5.118017	2.164389

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C14	1.442026
N1	C16	1.279416
N2	H42	1.008293
N2	H43	1.007730
N2	C16	1.373566
N3	H44	1.009364
N3	H45	1.008050
N3	C16	1.378837
C4	C6	1.524391
C4	C5	1.524097
C4	H17	1.095625
C4	H18	1.095687
C5	C7	1.524312
C5	H19	1.095710
C5	H20	1.095536
C6	H22	1.095710
C6	C8	1.523902
C6	H21	1.095534
C7	H23	1.095756
C7	H24	1.095682
C7	C9	1.524478
C8	C10	1.524322
C8	H26	1.095554
C8	H25	1.095570
C9	H28	1.096107
C9	C11	1.525045
C9	H27	1.094549
C10	H30	1.095555
C10	H29	1.095849
C10	C12	1.523412
C11	H32	1.094920
C11	H31	1.095816
C11	C13	1.526604
C12	H33	1.094815
C12	H34	1.094725
C12	C14	1.528452
C13	H36	1.094945
C13	H35	1.093764
C13	C15	1.522078
C14	H38	1.094152
C14	H37	1.102308
C15	H40	1.091042
C15	H41	1.091292
C15	H39	1.092365

Solvation input


CPCM Dielectric	-0.02358365Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-677.23330794	Eh
Nuclear Repulsion	1025.79623348	Eh
Electronic Energy	-1703.02954142	Eh
One Electron Energy	-2949.68844016	Eh
Two Electron Energy	1246.65889873	Eh
Potential Energy	-1351.00863378	Eh
Kinetic Energy	673.77532585	Eh
Virial Ratio	2.00513225
Dispersion correction	-0.014924998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.23881	-20.25089	0.98792
y	-23.64931	24.49776	0.84844
z	-6.56755	7.44024	0.87270
μ [Debye]			3.98457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23330794	Eh
Final Single Point Energy	-677.24823294
CPCM Dielectric	-0.02358365	Eh
Nuclear Repulsion	1025.79623348	Eh
Dispersion correction	-0.014924998	Eh

Report data

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