dodine_CONF305_octanol

Title:	dodine_CONF305_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401824
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_CONF305_octanol
N	0.064537	2.072852	0.244389
N	-1.114454	3.394247	-1.334838
N	0.928593	2.451839	-1.842904
C	-1.613672	-2.021082	-0.904371
C	-0.562184	-3.120934	-1.039889
C	-2.241826	-1.925890	0.482098
C	0.664903	-2.959481	-0.142912
C	-3.254999	-0.789932	0.627959
C	1.430915	-1.660575	-0.360286
C	-2.668485	0.613564	0.473878
C	2.655846	-1.528684	0.535467
C	-1.698760	1.007730	1.582208
C	3.400428	-0.213459	0.341776
C	-0.905588	2.279730	1.289012
C	4.596856	-0.064027	1.268230
C	-0.080683	2.592844	-0.915423
H	-2.406095	-2.199980	-1.638951
H	-1.167738	-1.062387	-1.182784
H	-0.232826	-3.163601	-2.083371
H	-1.026737	-4.090753	-0.833042
H	-1.461803	-1.819242	1.241010
H	-2.741009	-2.874203	0.707435
H	1.336791	-3.805849	-0.319407
H	0.370952	-3.031773	0.909038
H	-4.049673	-0.926345	-0.113037
H	-3.741216	-0.869809	1.605875
H	1.735965	-1.589301	-1.411059
H	0.774334	-0.804604	-0.177412
H	-2.174865	0.692638	-0.498067
H	-3.487746	1.339766	0.449027
H	3.339125	-2.365971	0.353919
H	2.344474	-1.613711	1.582831
H	-0.980735	0.203852	1.769488
H	-2.254116	1.143129	2.515957
H	2.707475	0.618228	0.504108
H	3.732848	-0.133991	-0.698622
H	-1.606478	3.108398	1.110663
H	-0.367643	2.555467	2.202380
H	5.328778	-0.858683	1.108598
H	5.108282	0.887412	1.112818
H	4.293754	-0.103786	2.316692
H	-1.210155	3.546512	-2.326024
H	-2.000242	3.276876	-0.872002
H	0.651738	2.403751	-2.811732
H	1.599716	1.740698	-1.597663

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	C16	1.279314
N1	C14	1.440548
N2	H43	1.006287
N2	H42	1.007369
N2	C16	1.373622
N3	H45	1.008103
N3	C16	1.377948
N3	H44	1.008756
C4	H18	1.093374
C4	H17	1.095238
C4	C5	1.527634
C4	C6	1.525102
C5	H20	1.095054
C5	C7	1.528521
C5	H19	1.095058
C6	H22	1.095106
C6	H21	1.093507
C6	C8	1.529116
C7	H24	1.094638
C7	H23	1.094953
C7	C9	1.523543
C8	H25	1.095075
C8	H26	1.095037
C8	C10	1.528902
C9	H27	1.096476
C9	H28	1.094179
C9	C11	1.523228
C10	C12	1.524509
C10	H30	1.095069
C10	H29	1.092973
C11	C13	1.523724
C11	H31	1.095846
C11	H32	1.095971
C12	H33	1.094008
C12	H34	1.094824
C12	C14	1.527439
C13	C15	1.520555
C13	H35	1.094641
C13	H36	1.095101
C14	H38	1.095288
C14	H37	1.099884
C15	H40	1.091305
C15	H41	1.092119
C15	H39	1.092094

Solvation input


CPCM Dielectric	-0.02330621Eh
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	-677.22663877	Eh
Nuclear Repulsion	1198.75820242	Eh
Electronic Energy	-1875.98484120	Eh
One Electron Energy	-3296.03345065	Eh
Two Electron Energy	1420.04860945	Eh
Potential Energy	-1351.00490957	Eh
Kinetic Energy	673.77827079	Eh
Virial Ratio	2.00511796
Dispersion correction	-0.020872866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.57584	-3.70708	-1.13124
y	-10.04308	10.16433	0.12125
z	2.63965	-4.10745	-1.46780
μ [Debye]			4.72040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22663877	Eh
Final Single Point Energy	-677.24751164
CPCM Dielectric	-0.02330621	Eh
Nuclear Repulsion	1198.75820242	Eh
Dispersion correction	-0.020872866	Eh

Report data

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