dodine_CONF160_gas

Title:	dodine_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402041
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_CONF160_gas
N	-2.553403	4.099692	0.526444
N	-4.411467	5.569733	0.676517
N	-2.532271	6.146772	-0.524070
C	0.426549	-1.889700	-0.197458
C	0.698890	-2.715199	-1.449682
C	-0.572394	-0.765913	-0.440405
C	1.608396	-3.920110	-1.232033
C	-0.864539	0.073834	0.796522
C	3.034175	-3.570775	-0.821659
C	-1.861941	1.193036	0.529097
C	3.942092	-4.791701	-0.748599
C	-2.173670	2.036497	1.756911
C	5.374980	-4.461911	-0.351634
C	-3.139229	3.176528	1.461584
C	6.271815	-5.690281	-0.300129
C	-3.151024	5.187094	0.261168
H	1.359417	-1.463507	0.184430
H	0.049301	-2.547266	0.594050
H	1.132189	-2.070432	-2.222282
H	-0.256297	-3.064420	-1.854517
H	-1.509173	-1.191313	-0.817181
H	-0.198831	-0.114619	-1.238141
H	1.643101	-4.505374	-2.156529
H	1.164824	-4.579354	-0.477821
H	-1.242164	-0.575025	1.594877
H	0.070054	0.502133	1.174840
H	3.449827	-2.851967	-1.537071
H	3.034637	-3.063904	0.148251
H	-1.481799	1.847296	-0.259357
H	-2.793260	0.761247	0.144051
H	3.944184	-5.298572	-1.720020
H	3.525950	-5.513123	-0.036610
H	-1.248872	2.459095	2.160511
H	-2.598568	1.404450	2.543524
H	5.377072	-3.964696	0.623094
H	5.788044	-3.736655	-1.059434
H	-4.073390	2.742204	1.071760
H	-3.404996	3.661835	2.415334
H	7.294016	-5.431108	-0.023355
H	5.907917	-6.416175	0.429100
H	6.310624	-6.192096	-1.268482
H	-4.539995	6.554894	0.836199
H	-4.831834	5.001315	1.391149
H	-3.124256	6.566724	-1.223703
H	-1.674439	5.795940	-0.918520

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	1.268844
N1	C14	1.438718
N2	H42	1.006260
N2	H43	1.005239
N2	C16	1.381175
N3	H45	1.007249
N3	H44	1.008113
N3	C16	1.385798
C4	H17	1.094405
C4	H18	1.095990
C4	C5	1.524363
C4	C6	1.523091
C5	C7	1.525248
C5	H19	1.095620
C5	H20	1.094636
C6	H22	1.095498
C6	H21	1.095664
C6	C8	1.523323
C7	C9	1.524233
C7	H23	1.094729
C7	H24	1.095534
C8	C10	1.522807
C8	H25	1.095897
C8	H26	1.095458
C9	H27	1.096023
C9	H28	1.094369
C9	C11	1.523257
C10	C12	1.521883
C10	H29	1.092805
C10	H30	1.096384
C11	C13	1.522994
C11	H31	1.095710
C11	H32	1.095697
C12	H33	1.093953
C12	H34	1.094889
C12	C14	1.522890
C13	H35	1.094222
C13	C15	1.521795
C13	H36	1.094349
C14	H37	1.101479
C14	H38	1.102631
C15	H40	1.091384
C15	H39	1.090261
C15	H41	1.091344

Total SCF energy

	Value	Units
Total Energy	-677.20714667	Eh
Nuclear Repulsion	1035.59586139	Eh
Electronic Energy	-1712.80300806	Eh
One Electron Energy	-2969.34050454	Eh
Two Electron Energy	1256.53749648	Eh
Potential Energy	-1351.03963537	Eh
Kinetic Energy	673.83248870	Eh
Virial Ratio	2.00500816
Dispersion correction	-0.014726763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.03511	-16.80991	-0.77480
y	-23.89714	24.67458	0.77743
z	-1.30368	1.30770	0.00402
μ [Debye]			2.78988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20714667	Eh
Final Single Point Energy	-677.22187343
Nuclear Repulsion	1035.59586139	Eh
Dispersion correction	-0.014726763	Eh

Report data

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