dodine_CONF1011_water

Title:	dodine_CONF1011_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401723
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_CONF1011_water
N	-1.450287	3.628753	0.243119
N	-2.076616	4.940617	2.110101
N	-0.776277	5.821998	0.424261
C	-0.879590	-2.115666	-0.065551
C	0.427741	-2.708206	-0.578080
C	-1.756876	-1.558944	-1.179396
C	1.286466	-3.300409	0.533112
C	-3.093708	-0.994018	-0.704556
C	2.592710	-3.928832	0.055631
C	-2.997681	0.156323	0.295416
C	3.599072	-2.934871	-0.512103
C	-2.206359	1.352842	-0.215223
C	4.921812	-3.584663	-0.899104
C	-2.248940	2.533401	0.740363
C	5.932404	-2.589536	-1.448692
C	-1.451042	4.722214	0.910528
H	-0.650632	-1.328497	0.660284
H	-1.436479	-2.881904	0.485742
H	0.983578	-1.930798	-1.111702
H	0.210585	-3.487088	-1.317676
H	-1.955083	-2.354087	-1.905143
H	-1.201604	-0.791425	-1.727899
H	0.700807	-4.060066	1.060444
H	1.509298	-2.524590	1.274020
H	-3.660470	-0.654971	-1.577383
H	-3.682954	-1.801874	-0.259365
H	3.057589	-4.456062	0.894823
H	2.373999	-4.695072	-0.696261
H	-4.012712	0.478897	0.549218
H	-2.557286	-0.196903	1.233290
H	3.785815	-2.148975	0.228500
H	3.180057	-2.430609	-1.388496
H	-2.599273	1.662856	-1.189351
H	-1.162748	1.069689	-0.380233
H	4.737712	-4.367607	-1.641148
H	5.345075	-4.090249	-0.025710
H	-3.302955	2.817560	0.884261
H	-1.902865	2.190244	1.726437
H	5.555112	-2.094942	-2.345816
H	6.159326	-1.811656	-0.717188
H	6.872586	-3.075516	-1.712801
H	-2.288680	5.897645	2.344535
H	-2.808714	4.298725	2.366385
H	-0.397873	6.443972	1.123022
H	-0.098079	5.591793	-0.284517

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	1.281051
N1	C14	1.443916
N2	C16	1.370408
N2	H42	1.007885
N2	H43	1.006814
N3	H45	1.007627
N3	H44	1.009113
N3	C16	1.378872
C4	H18	1.095979
C4	C6	1.523227
C4	C5	1.524108
C4	H17	1.094940
C5	H19	1.094564
C5	H20	1.095818
C5	C7	1.524093
C6	H21	1.094645
C6	H22	1.094654
C6	C8	1.527002
C7	C9	1.526164
C7	H23	1.094602
C7	H24	1.095671
C8	H26	1.094549
C8	H25	1.094531
C8	C10	1.527236
C9	C11	1.524154
C9	H27	1.094681
C9	H28	1.095582
C10	H30	1.094680
C10	H29	1.094878
C10	C12	1.522695
C11	C13	1.523693
C11	H32	1.094495
C11	H31	1.095901
C12	H34	1.093859
C12	C14	1.519433
C12	H33	1.095178
C13	H35	1.094314
C13	H36	1.094343
C13	C15	1.521059
C14	H37	1.101091
C14	H38	1.099939
C15	H39	1.091698
C15	H40	1.091645
C15	H41	1.090813

Solvation input


CPCM Dielectric	-0.02735107Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-677.22178709	Eh
Nuclear Repulsion	1069.75061078	Eh
Electronic Energy	-1746.97239787	Eh
One Electron Energy	-3038.06058691	Eh
Two Electron Energy	1291.08818904	Eh
Potential Energy	-1351.02033743	Eh
Kinetic Energy	673.79855034	Eh
Virial Ratio	2.00508050
Dispersion correction	-0.015472290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.05003	-10.41177	-0.36174
y	-19.50389	20.51415	1.01025
z	-3.05131	4.36432	1.31301
μ [Debye]			4.31017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22178709	Eh
Final Single Point Energy	-677.23725938
CPCM Dielectric	-0.02735107	Eh
Nuclear Repulsion	1069.75061078	Eh
Dispersion correction	-0.015472290	Eh

Report data

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