dodine_CONF906_gas

Title:	dodine_CONF906_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401931
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_CONF906_gas
N	-2.439967	3.611250	0.381472
N	-2.147252	5.846422	1.128039
N	-3.425327	5.371098	-0.727534
C	-0.756581	-2.750575	-0.987475
C	-0.170741	-3.534030	0.186464
C	-0.601630	-1.234948	-0.898870
C	1.304731	-3.267693	0.471560
C	-1.258199	-0.603488	0.322581
C	2.234743	-3.563753	-0.698658
C	-1.165118	0.916708	0.320445
C	3.707138	-3.438620	-0.329014
C	-1.819720	1.559328	1.534360
C	4.650414	-3.703973	-1.495081
C	-1.742078	3.080002	1.521227
C	6.117780	-3.613026	-1.102393
C	-2.638134	4.861184	0.293069
H	-1.820372	-2.994817	-1.070007
H	-0.303291	-3.097827	-1.920415
H	-0.306639	-4.602741	-0.007641
H	-0.748044	-3.324915	1.091457
H	-1.031907	-0.788499	-1.800734
H	0.459775	-0.964907	-0.917977
H	1.607512	-3.878549	1.328070
H	1.443580	-2.228974	0.789378
H	-2.311348	-0.904087	0.364349
H	-0.799294	-0.992060	1.237922
H	2.039258	-4.575270	-1.072566
H	2.015860	-2.888477	-1.532258
H	-0.110582	1.213723	0.278296
H	-1.629253	1.317280	-0.583902
H	3.935563	-4.133424	0.486716
H	3.898521	-2.436370	0.070319
H	-1.346635	1.189030	2.449843
H	-2.871708	1.263064	1.585546
H	4.440931	-2.992438	-2.299569
H	4.443718	-4.695101	-1.910268
H	-2.151800	3.452639	2.475115
H	-0.680030	3.371041	1.513827
H	6.774287	-3.800477	-1.952460
H	6.362334	-2.624608	-0.709561
H	6.365815	-4.341746	-0.328870
H	-2.751164	6.639300	1.266314
H	-1.721798	5.528905	1.981712
H	-3.049214	6.189591	-1.180782
H	-3.670783	4.653761	-1.390818

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	1.268629
N1	C14	1.438164
N2	H42	1.006223
N2	H43	1.005279
N2	C16	1.381606
N3	H44	1.008378
N3	H45	1.007356
N3	C16	1.386115
C4	H17	1.094585
C4	C6	1.526102
C4	H18	1.093816
C4	C5	1.528117
C5	H19	1.094664
C5	C7	1.526182
C5	H20	1.093627
C6	H22	1.095385
C6	C8	1.523735
C6	H21	1.094447
C7	H24	1.095091
C7	C9	1.523806
C7	H23	1.094729
C8	H26	1.095185
C8	H25	1.096005
C8	C10	1.523044
C9	C11	1.523234
C9	H27	1.095987
C9	H28	1.094896
C10	C12	1.521530
C10	H30	1.092576
C10	H29	1.096376
C11	H32	1.095719
C11	H31	1.095603
C11	C13	1.523120
C12	C14	1.522711
C12	H33	1.095006
C12	H34	1.094107
C13	C15	1.521722
C13	H36	1.094275
C13	H35	1.094242
C14	H38	1.101229
C14	H37	1.103011
C15	H39	1.090300
C15	H41	1.091280
C15	H40	1.091372

Total SCF energy

	Value	Units
Total Energy	-677.20502266	Eh
Nuclear Repulsion	1072.20531953	Eh
Electronic Energy	-1749.41034219	Eh
One Electron Energy	-3042.55092715	Eh
Two Electron Energy	1293.14058496	Eh
Potential Energy	-1351.03714408	Eh
Kinetic Energy	673.83212143	Eh
Virial Ratio	2.00500555
Dispersion correction	-0.015965321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.56124	-15.56278	-0.00154
y	-20.32732	21.34553	1.01821
z	-1.50575	1.72430	0.21855
μ [Debye]			2.64703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20502266	Eh
Final Single Point Energy	-677.22098798
Nuclear Repulsion	1072.20531953	Eh
Dispersion correction	-0.015965321	Eh

Report data

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