dodine_CONF1377_gas

Title:	dodine_CONF1377_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402063
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_CONF1377_gas
N	-0.169757	2.129520	-0.035852
N	-0.178479	4.184554	-1.222194
N	1.373259	2.549672	-1.690639
C	-1.664316	-2.349247	-1.264788
C	-0.169179	-2.043887	-1.203387
C	-2.377958	-2.433401	0.087132
C	0.661525	-3.057235	-0.426100
C	-2.087149	-1.278980	1.042890
C	2.162555	-2.767360	-0.471090
C	-2.315521	0.111340	0.463779
C	2.570118	-1.382612	0.030852
C	-1.879629	1.224902	1.415422
C	2.200582	-1.101043	1.481898
C	-1.375785	2.458969	0.678910
C	2.559526	0.312961	1.914406
C	0.287490	2.922359	-0.916692
H	-1.819604	-3.292319	-1.798339
H	-2.144787	-1.582969	-1.879518
H	-0.020825	-1.044937	-0.783430
H	0.213550	-1.986962	-2.228279
H	-2.111292	-3.369830	0.585771
H	-3.455183	-2.495097	-0.095835
H	0.486012	-4.058673	-0.832288
H	0.325262	-3.100422	0.613710
H	-2.687981	-1.406370	1.948999
H	-1.045747	-1.340196	1.374729
H	2.690548	-3.528082	0.112420
H	2.512857	-2.883337	-1.501719
H	-1.746543	0.211560	-0.462350
H	-3.368203	0.238387	0.189853
H	2.122789	-0.612210	-0.606122
H	3.652723	-1.270649	-0.087364
H	-1.061864	0.869815	2.049369
H	-2.695968	1.500520	2.088512
H	2.695383	-1.833142	2.127952
H	1.126952	-1.246426	1.626816
H	-2.179121	2.825838	0.016503
H	-1.194506	3.258346	1.410552
H	2.361781	0.467672	2.975700
H	3.616681	0.527320	1.744030
H	1.965974	1.043885	1.362217
H	-0.092946	4.461153	-2.185859
H	-1.062906	4.439278	-0.818017
H	2.073854	3.264730	-1.808774
H	1.771809	1.680140	-1.373599

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	1.440113
N1	C16	1.270255
N2	H42	1.006217
N2	H43	1.005214
N2	C16	1.379708
N3	H44	1.008016
N3	H45	1.007692
N3	C16	1.384480
C4	C6	1.531031
C4	H17	1.094612
C4	C5	1.527236
C4	H18	1.093585
C5	C7	1.523522
C5	H20	1.095502
C5	H19	1.093743
C6	H21	1.093915
C6	C8	1.526673
C6	H22	1.094393
C7	C9	1.529426
C7	H23	1.094839
C7	H24	1.093683
C8	H26	1.094707
C8	C10	1.523323
C8	H25	1.094651
C9	H28	1.094696
C9	C11	1.528261
C9	H27	1.094513
C10	H29	1.091556
C10	H30	1.095133
C10	C12	1.528282
C11	C13	1.523605
C11	H32	1.094780
C11	H31	1.095152
C12	C14	1.522902
C12	H34	1.093355
C12	H33	1.093945
C13	C15	1.521615
C13	H36	1.093078
C13	H35	1.094615
C14	H38	1.098711
C14	H37	1.103959
C15	H40	1.092041
C15	H41	1.091543
C15	H39	1.090589

Total SCF energy

	Value	Units
Total Energy	-677.20043752	Eh
Nuclear Repulsion	1212.80029090	Eh
Electronic Energy	-1890.00072842	Eh
One Electron Energy	-3323.89171329	Eh
Two Electron Energy	1433.89098487	Eh
Potential Energy	-1351.02844849	Eh
Kinetic Energy	673.82801096	Eh
Virial Ratio	2.00500488
Dispersion correction	-0.021797995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.09901	-1.11582	-0.01681
y	-9.71225	10.70170	0.98945
z	3.93280	-4.46780	-0.53500
μ [Debye]			2.85941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20043752	Eh
Final Single Point Energy	-677.22223552
Nuclear Repulsion	1212.8002909	Eh
Dispersion correction	-0.021797995	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License