dodine_CONF65_gas

Title:	dodine_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401962
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_CONF65_gas
N	-1.027834	2.601269	0.722374
N	0.857720	2.371156	-0.717602
N	1.057895	2.138140	1.564159
C	-1.215608	-1.967564	0.157099
C	-0.174659	-2.961081	-0.343231
C	-2.369759	-1.782332	-0.820306
C	0.963601	-3.215901	0.641092
C	-3.501945	-0.903432	-0.290749
C	1.824481	-2.000340	0.977368
C	-3.079146	0.484822	0.182661
C	2.513576	-1.378233	-0.231396
C	-2.404858	1.328631	-0.890817
C	3.548525	-0.328694	0.151209
C	-1.952490	2.696793	-0.376627
C	4.231163	0.303865	-1.053599
C	0.203182	2.385551	0.499054
H	-0.740975	-1.001231	0.352980
H	-1.606885	-2.308392	1.122744
H	0.228467	-2.617148	-1.301575
H	-0.667469	-3.914293	-0.559235
H	-2.782903	-2.762789	-1.077926
H	-1.983061	-1.374139	-1.759904
H	1.610513	-4.001616	0.237672
H	0.544493	-3.620044	1.567893
H	-4.266236	-0.806729	-1.068611
H	-3.987934	-1.421004	0.542363
H	1.230843	-1.234403	1.485358
H	2.587472	-2.309571	1.698960
H	-3.963994	1.017974	0.544247
H	-2.415304	0.402230	1.045381
H	1.766049	-0.922341	-0.890621
H	2.996070	-2.162946	-0.825451
H	-3.091274	1.472479	-1.732280
H	-1.539207	0.793070	-1.295528
H	4.305693	-0.786449	0.794773
H	3.066078	0.439571	0.763122
H	-1.569515	3.291366	-1.221211
H	-2.831514	3.243584	-0.024887
H	4.961075	1.057678	-0.757474
H	4.755861	-0.445052	-1.648547
H	3.513945	0.789349	-1.720441
H	1.650287	1.753925	-0.781384
H	0.276748	2.342374	-1.536573
H	1.939107	2.626837	1.519400
H	0.590424	2.287573	2.444432

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	1.269569
N1	C14	1.439415
N2	H43	1.004525
N2	H42	1.006581
N2	C16	1.381622
N3	H44	1.008644
N3	H45	1.007839
N3	C16	1.387874
C4	C5	1.523477
C4	H18	1.096235
C4	H17	1.094278
C4	C6	1.523711
C5	H19	1.095091
C5	H20	1.094592
C5	C7	1.526257
C6	H22	1.094989
C6	H21	1.094693
C6	C8	1.527986
C7	C9	1.527018
C7	H24	1.094506
C7	H23	1.094802
C8	H26	1.094597
C8	H25	1.094788
C8	C10	1.526475
C9	H28	1.094748
C9	H27	1.094130
C9	C11	1.524132
C10	H30	1.091693
C10	H29	1.094510
C10	C12	1.522837
C11	C13	1.522839
C11	H32	1.096119
C11	H31	1.095998
C12	C14	1.529999
C12	H33	1.095408
C12	H34	1.095431
C13	H36	1.094269
C13	C15	1.522395
C13	H35	1.094083
C14	H38	1.093336
C14	H37	1.101594
C15	H41	1.093057
C15	H39	1.090273
C15	H40	1.090939

Total SCF energy

	Value	Units
Total Energy	-677.20179249	Eh
Nuclear Repulsion	1204.95436727	Eh
Electronic Energy	-1882.15615976	Eh
One Electron Energy	-3307.59587063	Eh
Two Electron Energy	1425.43971087	Eh
Potential Energy	-1351.02963138	Eh
Kinetic Energy	673.82783889	Eh
Virial Ratio	2.00500714
Dispersion correction	-0.021268306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.29091	-3.55990	0.73100
y	-9.64715	9.54421	-0.10293
z	-3.94901	3.57122	-0.37779
μ [Debye]			2.10783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20179249	Eh
Final Single Point Energy	-677.2230608
Nuclear Repulsion	1204.95436727	Eh
Dispersion correction	-0.021268306	Eh

Report data

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