dodine_CONF686_gas

Title:	dodine_CONF686_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401957
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_CONF686_gas
N	-0.673640	2.578924	-1.106938
N	0.391856	2.378640	1.024324
N	1.524008	1.948226	-0.930185
C	-1.680935	-2.849620	0.243575
C	-0.371705	-2.081522	0.103754
C	-2.874988	-2.028272	0.731779
C	0.829633	-2.977909	-0.173021
C	-3.266396	-0.840867	-0.154665
C	2.098959	-2.204810	-0.521552
C	-2.524574	0.454418	0.160036
C	2.583819	-1.266262	0.576529
C	-2.898256	1.609367	-0.758814
C	3.885188	-0.558272	0.225864
C	-1.990049	2.827269	-0.589011
C	4.342042	0.413343	1.304129
C	0.317558	2.325601	-0.357577
H	-1.530611	-3.683473	0.937353
H	-1.931422	-3.306329	-0.719946
H	-0.198371	-1.502914	1.016695
H	-0.452296	-1.349778	-0.706189
H	-2.678213	-1.671193	1.748875
H	-3.728876	-2.704908	0.819270
H	0.589135	-3.653559	-0.999963
H	1.015428	-3.620177	0.694740
H	-3.107482	-1.103623	-1.206518
H	-4.340443	-0.656241	-0.057438
H	2.895907	-2.915200	-0.763151
H	1.925110	-1.621326	-1.431644
H	-2.727607	0.737005	1.200269
H	-1.449757	0.285290	0.095174
H	2.709515	-1.826041	1.510538
H	1.817966	-0.509345	0.770930
H	-3.937074	1.904784	-0.580731
H	-2.839995	1.285832	-1.801962
H	3.752169	-0.022253	-0.717820
H	4.669344	-1.299932	0.047332
H	-2.416283	3.660553	-1.154029
H	-2.027124	3.150954	0.464743
H	3.595686	1.192289	1.479717
H	4.506930	-0.094887	2.255580
H	5.273574	0.910723	1.033011
H	1.003245	1.695550	1.440673
H	-0.488637	2.439992	1.504990
H	2.339483	2.376052	-0.519966
H	1.502697	2.054559	-1.931567

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	1.436265
N1	C16	1.268143
N2	H42	1.006854
N2	C16	1.384913
N2	H43	1.005023
N3	H44	1.008124
N3	C16	1.387737
N3	H45	1.007237
C4	C5	1.524338
C4	H17	1.095096
C4	C6	1.529287
C4	H18	1.095308
C5	H19	1.094666
C5	H20	1.094510
C5	C7	1.524246
C6	H21	1.095769
C6	H22	1.092985
C6	C8	1.532617
C7	H23	1.094612
C7	C9	1.526547
C7	H24	1.095462
C8	H25	1.095760
C8	H26	1.094128
C8	C10	1.525483
C9	H28	1.094963
C9	H27	1.094600
C9	C11	1.523727
C10	H30	1.089974
C10	H29	1.096888
C10	C12	1.522442
C11	C13	1.522425
C11	H31	1.096141
C11	H32	1.094187
C12	H33	1.094590
C12	H34	1.093722
C12	C14	1.528711
C13	H36	1.093999
C13	H35	1.093412
C13	C15	1.521646
C14	H37	1.093290
C14	H38	1.102971
C15	H40	1.091213
C15	H41	1.090249
C15	H39	1.092994

Total SCF energy

	Value	Units
Total Energy	-677.20021842	Eh
Nuclear Repulsion	1196.55382874	Eh
Electronic Energy	-1873.75404716	Eh
One Electron Energy	-3290.78270167	Eh
Two Electron Energy	1417.02865451	Eh
Potential Energy	-1351.02546413	Eh
Kinetic Energy	673.82524571	Eh
Virial Ratio	2.00500868
Dispersion correction	-0.021173578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.21122	-2.82482	0.38640
y	-9.27182	9.13143	-0.14039
z	4.17602	-3.55685	0.61917
μ [Debye]			1.88913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20021842	Eh
Final Single Point Energy	-677.221392
Nuclear Repulsion	1196.55382874	Eh
Dispersion correction	-0.021173578	Eh

Report data

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