dodine_CONF711_gas

Title:	dodine_CONF711_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401955
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_CONF711_gas
N	-0.794175	2.722956	-0.990932
N	-0.099289	3.061830	1.271940
N	1.402560	2.491921	-0.375635
C	-1.052306	-2.164023	0.208970
C	-0.147054	-3.005330	-0.681758
C	-2.326531	-1.706645	-0.492731
C	1.009444	-3.672066	0.059667
C	-3.187898	-0.778074	0.363620
C	1.922243	-2.727841	0.838143
C	-2.635191	0.642837	0.480732
C	2.608383	-1.665467	-0.012012
C	-2.906973	1.497298	-0.752142
C	3.621466	-0.845338	0.776110
C	-2.200357	2.851546	-0.731552
C	4.332311	0.196489	-0.074661
C	0.075057	2.762071	-0.069757
H	-0.496893	-1.293554	0.570846
H	-1.324684	-2.739179	1.101827
H	0.235471	-2.383046	-1.496478
H	-0.742929	-3.787112	-1.163636
H	-2.910010	-2.589568	-0.770320
H	-2.068156	-1.213796	-1.435597
H	1.611767	-4.237059	-0.658706
H	0.601230	-4.413020	0.754508
H	-4.200980	-0.730421	-0.047496
H	-3.291761	-1.217775	1.360469
H	1.358907	-2.240807	1.640758
H	2.687739	-3.327488	1.341206
H	-3.080206	1.135281	1.352212
H	-1.559458	0.599358	0.673813
H	1.866468	-0.987478	-0.446350
H	3.112014	-2.146976	-0.858072
H	-3.986065	1.658740	-0.840296
H	-2.597199	0.970475	-1.658484
H	4.357948	-1.516180	1.229228
H	3.112442	-0.349812	1.608687
H	-2.624257	3.473818	-1.524067
H	-2.458606	3.372065	0.206186
H	5.058911	0.764081	0.508065
H	4.868345	-0.267881	-0.904048
H	3.615276	0.902291	-0.494623
H	0.506382	2.553018	1.894881
H	-1.051930	3.063110	1.593184
H	2.066056	3.118456	0.054053
H	1.537010	2.432507	-1.372472

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	1.435674
N1	C16	1.267145
N2	C16	1.385786
N2	H42	1.006868
N2	H43	1.005348
N3	C16	1.388815
N3	H45	1.007616
N3	H44	1.008665
C4	H18	1.096443
C4	H17	1.094145
C4	C5	1.523376
C4	C6	1.524870
C5	H20	1.094740
C5	C7	1.527002
C5	H19	1.094226
C6	H22	1.094831
C6	H21	1.094101
C6	C8	1.528900
C7	C9	1.526692
C7	H24	1.094740
C7	H23	1.094564
C8	H25	1.094359
C8	H26	1.094455
C8	C10	1.529114
C9	H28	1.094821
C9	H27	1.094870
C9	C11	1.523873
C10	H30	1.093788
C10	H29	1.095453
C10	C12	1.524450
C11	C13	1.523183
C11	H31	1.094877
C11	H32	1.096044
C12	C14	1.527651
C12	H33	1.094657
C12	H34	1.093141
C13	H36	1.094457
C13	C15	1.521353
C13	H35	1.094418
C14	H38	1.103170
C14	H37	1.093158
C15	H41	1.090259
C15	H40	1.091263
C15	H39	1.090724

Total SCF energy

	Value	Units
Total Energy	-677.20100862	Eh
Nuclear Repulsion	1176.65923374	Eh
Electronic Energy	-1853.86024236	Eh
One Electron Energy	-3251.14348593	Eh
Two Electron Energy	1397.28324356	Eh
Potential Energy	-1351.02736666	Eh
Kinetic Energy	673.82635804	Eh
Virial Ratio	2.00500819
Dispersion correction	-0.019370855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.86095	-3.68602	0.17494
y	-10.76425	10.88769	0.12344
z	2.09805	-1.34256	0.75549
μ [Debye]			1.99594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20100862	Eh
Final Single Point Energy	-677.22037948
Nuclear Repulsion	1176.65923374	Eh
Dispersion correction	-0.019370855	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License